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 | -2835.842909 |
Energy at 298.15K | -2835.840689 |
HF Energy | -2835.295122 |
Nuclear repulsion energy | 185.012371 |
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 | 1477 | 1390 | 840.55 | |||
2 | Σ | 528 | 497 | 1.34 | |||
3 | Π | 372 | 350 | 3.96 | |||
3 | Π | 372 | 350 | 3.96 |
B |
---|
0.06816 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.586 |
S2 | 0.000 | 0.000 | -2.139 |
Se3 | 0.000 | 0.000 | 1.110 |
C1 | S2 | Se3 | |
---|---|---|---|
C1 | 1.5528 | 1.6954 | S2 | 1.5528 | 3.2482 | Se3 | 1.6954 | 3.2482 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | Se3 | 180.000 |