Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -2836.113879 |
Energy at 298.15K | -2836.111669 |
HF Energy | -2835.304888 |
Nuclear repulsion energy | 185.689977 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 1531 | 1465 | 500.61 | |||
2 | Σ | 530 | 507 | 0.08 | |||
3 | Π | 377 | 361 | 6.86 | |||
3 | Π | 377 | 361 | 6.86 |
B |
---|
0.06861 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.578 |
S2 | 0.000 | 0.000 | -2.133 |
Se3 | 0.000 | 0.000 | 1.106 |
C1 | S2 | Se3 | |
---|---|---|---|
C1 | 1.5549 | 1.6834 | S2 | 1.5549 | 3.2384 | Se3 | 1.6834 | 3.2384 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | Se3 | 180.000 |