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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -452.772686 |
Energy at 298.15K | -452.773798 |
HF Energy | -452.456482 |
Nuclear repulsion energy | 45.107645 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3396 | 3187 | 3.58 | |||
2 | A' | 1311 | 1230 | 37.25 | |||
3 | A' | 1108 | 1040 | 3.08 |
A | B | C |
---|---|---|
19.66032 | 0.63996 | 0.61979 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.040 | 1.022 | 0.000 |
S2 | 0.040 | -0.536 | 0.000 |
H3 | -0.909 | 1.417 | 0.000 |
N1 | S2 | H3 | |
---|---|---|---|
N1 | 1.5582 | 1.0275 | S2 | 1.5582 | 2.1713 | H3 | 1.0275 | 2.1713 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | H3 | 112.605 |