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 | -527.310471 |
Energy at 298.15K | -527.311277 |
HF Energy | -526.734995 |
Nuclear repulsion energy | 99.333962 |
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' | 1394 | 1394 | 210.38 | |||
2 | A' | 1100 | 1100 | 40.50 | |||
3 | A' | 397 | 397 | 43.58 |
A | B | C |
---|---|---|
2.39860 | 0.34302 | 0.30010 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.328 | 0.000 |
N2 | 1.361 | -0.221 | 0.000 |
O3 | -1.191 | -0.462 | 0.000 |
S1 | N2 | O3 | |
---|---|---|---|
S1 | 1.4676 | 1.4293 | N2 | 1.4676 | 2.5637 | O3 | 1.4293 | 2.5637 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | S1 | O3 | 124.492 |