Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -2835.839297 |
Energy at 298.15K | -2835.837060 |
HF Energy | -2835.294687 |
Nuclear repulsion energy | 184.676670 |
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 | 1530 | 1453 | 478.98 | |||
2 | Σ | 528 | 502 | 0.08 | |||
3 | Π | 363 | 345 | 5.87 | |||
3 | Π | 363 | 345 | 5.87 |
B |
---|
0.06787 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.582 |
S2 | 0.000 | 0.000 | -2.144 |
Se3 | 0.000 | 0.000 | 1.112 |
C1 | S2 | Se3 | |
---|---|---|---|
C1 | 1.5625 | 1.6934 | S2 | 1.5625 | 3.2559 | Se3 | 1.6934 | 3.2559 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | Se3 | 180.000 |