mirror of https://github.com/pfloos/quack
12 lines
633 B
Plaintext
12 lines
633 B
Plaintext
10
|
|
Acetone,^1A_1,CC3,aug-cc-pVTZ
|
|
C 0.00000000 0.00000000 0.09952607
|
|
C 0.00000000 1.28064878 -0.69726875
|
|
C 0.00000000 -1.28064878 -0.69726875
|
|
O 0.00000000 0.00000000 1.31378347
|
|
H 0.00000000 2.13623936 -0.02743854
|
|
H 0.00000000 -2.13623936 -0.02743854
|
|
H 0.87875832 1.31458483 -1.34408516
|
|
H -0.87875832 1.31458483 -1.34408516
|
|
H 0.87875832 -1.31458483 -1.34408516
|
|
H -0.87875832 -1.31458483 -1.34408516 |