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 | -450.377645 |
Energy at 298.15K | -450.378715 |
HF Energy | -450.182303 |
Nuclear repulsion energy | 41.954869 |
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' | 3091 | 2951 | 31.63 | |||
2 | A' | 1319 | 1259 | 10.91 | |||
3 | A' | 878 | 838 | 43.95 |
A | B | C |
---|---|---|
18.06026 | 0.54886 | 0.53267 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.042 | 1.128 | 0.000 |
S2 | 0.042 | -0.582 | 0.000 |
H3 | -0.968 | 1.421 | 0.000 |
N1 | S2 | H3 | |
---|---|---|---|
N1 | 1.7099 | 1.0522 | S2 | 1.7099 | 2.2439 | H3 | 1.0522 | 2.2439 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | H3 | 106.200 |