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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -527.134281 |
Energy at 298.15K | -527.134972 |
HF Energy | -526.706633 |
Nuclear repulsion energy | 96.476504 |
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' | 1309 | 1229 | 349.72 | |||
2 | A' | 801 | 752 | 51.24 | |||
3 | A' | 359 | 337 | 43.96 |
A | B | C |
---|---|---|
1.90193 | 0.33830 | 0.28721 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.367 | 0.000 |
N2 | 1.374 | -0.300 | 0.000 |
O3 | -1.202 | -0.472 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.5276 | 1.4661 | N2 | 1.5276 | 2.5822 | O3 | 1.4661 | 2.5822 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 119.195 |