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 | -452.998484 |
Energy at 298.15K | -452.999580 |
HF Energy | -452.520790 |
Nuclear repulsion energy | 45.004291 |
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' | 3379 | 3257 | ||||
2 | A' | 1225 | 1181 | ||||
3 | A' | 1023 | 986 |
A | B | C |
---|---|---|
19.73070 | 0.63623 | 0.61636 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.040 | 1.042 | 0.000 |
S2 | 0.040 | -0.541 | 0.000 |
H3 | -0.929 | 1.369 | 0.000 |
N1 | S2 | H3 | |
---|---|---|---|
N1 | 1.5833 | 1.0234 | S2 | 1.5833 | 2.1425 | H3 | 1.0234 | 2.1425 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | H3 | 108.647 |