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 | -2833.352483 |
Energy at 298.15K | -2833.350458 |
HF Energy | -2832.973846 |
Nuclear repulsion energy | 185.771945 |
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 | 1542 | 1435 | 892.22 | |||
2 | Σ | 556 | 517 | 0.90 | |||
3 | Π | 471 | 438 | 5.90 | |||
3 | Π | 471 | 438 | 5.90 |
B |
---|
0.06872 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.583 |
S2 | 0.000 | 0.000 | -2.130 |
Se3 | 0.000 | 0.000 | 1.105 |
C1 | S2 | Se3 | |
---|---|---|---|
C1 | 1.5469 | 1.6881 | S2 | 1.5469 | 3.2351 | Se3 | 1.6881 | 3.2351 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | Se3 | 180.000 |