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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -1084.427635 |
Energy at 298.15K | -1084.427371 |
HF Energy | -1084.046887 |
Nuclear repulsion energy | 155.926887 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 511 | 495 | 0.00 | |||
2 | Σu | 923 | 895 | 141.63 | |||
3 | Πu | 184 | 179 | 6.67 | |||
3 | Πu | 184 | 179 | 6.67 |
B |
---|
0.06899 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.000 |
S2 | 0.000 | 0.000 | 1.955 |
S3 | 0.000 | 0.000 | -1.955 |
Si1 | S2 | S3 | |
---|---|---|---|
Si1 | 1.9548 | 1.9548 | S2 | 1.9548 | 3.9096 | S3 | 1.9548 | 3.9096 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | Si1 | S3 | 180.000 |