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 | -1085.910847 |
Energy at 298.15K | -1085.910508 |
HF Energy | -1085.910847 |
Nuclear repulsion energy | 157.511351 |
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 | 512 | 491 | 0.00 | |||
2 | Σu | 917 | 880 | 160.59 | |||
3 | Πu | 163 | 156 | 7.77 | |||
3 | Πu | 163 | 156 | 7.77 |
B |
---|
0.07040 |
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 | 1.935 |
S3 | 0.000 | 0.000 | -1.935 |
Si1 | S2 | S3 | |
---|---|---|---|
Si1 | 1.9351 | 1.9351 | S2 | 1.9351 | 3.8703 | S3 | 1.9351 | 3.8703 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | Si1 | S3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Si | 0.448 | |||
2 | S | -0.224 | |||
3 | S | -0.224 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.578 | 0.000 | 0.000 |
y | 0.000 | 4.578 | 0.000 |
z | 0.000 | 0.000 | 15.397 |
<r2> | 144.589 |
---|---|
(<r2>)1/2 | 12.025 |