mirror of https://github.com/pfloos/quack
14 lines
754 B
Plaintext
14 lines
754 B
Plaintext
12
|
|
Isobutene,^1A_1,CC3,aug-cc-pVTZ
|
|
C 0.00000000 0.00000000 1.43296298
|
|
C 0.00000000 0.00000000 0.09753414
|
|
C 0.00000000 1.26946740 -0.70106844
|
|
C 0.00000000 -1.26946740 -0.70106844
|
|
H 0.00000000 0.92525791 1.99336457
|
|
H 0.00000000 -0.92525791 1.99336457
|
|
H 0.00000000 2.14791527 -0.05599757
|
|
H 0.00000000 -2.14791527 -0.05599757
|
|
H 0.87857701 1.31414761 -1.34985792
|
|
H -0.87857701 1.31414761 -1.34985792
|
|
H 0.87857701 -1.31414761 -1.34985792
|
|
H -0.87857701 -1.31414761 -1.34985792 |