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23 lines
1.3 KiB
Plaintext
23 lines
1.3 KiB
Plaintext
21
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Dimethylaminobenzonitrile,^1A_1,CCSD(T),cc-pVTZ
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C 0.00000000 0.00000000 -1.03762759
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C 1.20594890 0.00000000 -0.30848248
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C -1.20594890 0.00000000 -0.30848248
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C 0.00000000 0.00000000 1.78562909
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C 1.19970319 0.00000000 1.07319129
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C -1.19970319 0.00000000 1.07319129
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C 0.00000000 0.00000000 3.21104090
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C 1.25142566 0.00000000 -3.12313457
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C -1.25142566 0.00000000 -3.12313457
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N 0.00000000 0.00000000 -2.40105295
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N 0.00000000 0.00000000 4.37303050
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H 2.15094350 0.00000000 -0.82077279
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H -2.15094350 0.00000000 -0.82077279
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H 2.13453785 0.00000000 1.60922778
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H -2.13453785 0.00000000 1.60922778
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H 1.04161449 0.00000000 -4.18734140
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H -1.04161449 0.00000000 -4.18734140
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H 1.84974516 -0.88431708 -2.89461761
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H 1.84974516 0.88431708 -2.89461761
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H -1.84974516 0.88431708 -2.89461761
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H -1.84974516 -0.88431708 -2.89461761 |