2020-08-26 18:48:34 +02:00
|
|
|
5
|
2020-09-27 16:41:49 +02:00
|
|
|
Ketene,^1A_1,CC3,aug-cc-pVTZ
|
2020-08-26 18:48:34 +02:00
|
|
|
C 0.00000000 0.00000000 -1.29547953
|
|
|
|
|
C 0.00000000 0.00000000 0.01851350
|
|
|
|
|
O 0.00000000 0.00000000 1.18357846
|
|
|
|
|
H 0.00000000 0.93893013 -1.81881376
|
|
|
|
|
H 0.00000000 -0.93893013 -1.81881376
|
|
|
|
|
|
|
|
|
|
5
|
2020-09-27 16:41:49 +02:00
|
|
|
Ketene,^1A^\prime,CC3,aug-cc-pVTZ
|
2020-08-26 18:48:34 +02:00
|
|
|
C 1.08114240 0.00000000 -0.49243496
|
|
|
|
|
C 0.00212157 0.00000000 0.44202910
|
|
|
|
|
O -1.18382434 0.00000000 0.24863171
|
|
|
|
|
H 0.86575253 0.00000000 -1.55412662
|
|
|
|
|
H 2.09666784 0.00000000 -0.14102122
|
