2020-08-30 17:36:26 +02:00
|
|
|
5
|
2020-09-27 16:41:49 +02:00
|
|
|
Cyanoacetylene,^1\Sigma^+,CC3,aug-cc-pVTZ
|
2020-08-30 17:36:26 +02:00
|
|
|
C 0.00000000 0.00000000 -1.90038216
|
|
|
|
|
C 0.00000000 0.00000000 -0.69160236
|
|
|
|
|
C 0.00000000 0.00000000 0.68200486
|
|
|
|
|
N 0.00000000 0.00000000 1.84519972
|
|
|
|
|
H 0.00000000 0.00000000 -2.96138090
|
|
|
|
|
|
|
|
|
|
5
|
2020-09-27 16:41:49 +02:00
|
|
|
Cyanoacetylene,^1A^\prime,aug-cc-pVTZ
|
2020-08-30 17:36:26 +02:00
|
|
|
C 1.05523849 0.00000000 1.49112124
|
|
|
|
|
C -0.03865253 0.00000000 0.70447126
|
|
|
|
|
C -0.33671613 0.00000000 -0.60620783
|
|
|
|
|
N -0.73955561 0.00000000 -1.72593604
|
|
|
|
|
H 1.00940477 0.00000000 2.57857037
|
