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QUESTDB_website/static/data/structures/QUEST3/diacetylene.xyz

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^1\Sigma_g,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.68500773
C 0.00000000 0.00000000 -0.68500773
C 0.00000000 0.00000000 1.89682740
C 0.00000000 0.00000000 -1.89682740
H 0.00000000 0.00000000 2.95779899
H 0.00000000 0.00000000 -2.95779899