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 | -2833.390358 |
Energy at 298.15K | -2833.388124 |
HF Energy | -2832.936367 |
Nuclear repulsion energy | 184.296152 |
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 | 1493 | 1450 | ||||
2 | Σ | 527 | 511 | ||||
3 | Π | 374 | 363 | ||||
3 | Π | 374 | 363 |
B |
---|
0.06762 |
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 | -2.148 |
Se3 | 0.000 | 0.000 | 1.114 |
C1 | S2 | Se3 | |
---|---|---|---|
C1 | 1.5618 | 1.6998 | S2 | 1.5618 | 3.2615 | Se3 | 1.6998 | 3.2615 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | Se3 | 180.000 |