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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -506.874210 |
Energy at 298.15K | -506.875209 |
HF Energy | -506.382510 |
Nuclear repulsion energy | 81.219054 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 1817 | 1726 | 431.06 | |||
2 | Σ | 831 | 790 | 29.25 | |||
3 | Π | 461 | 438 | 0.10 | |||
3 | Π | 461 | 438 | 0.10 |
B |
---|
0.21187 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.740 |
N2 | 0.000 | 0.000 | -0.569 |
S3 | 0.000 | 0.000 | 1.010 |
N1 | N2 | S3 | |
---|---|---|---|
N1 | 1.1712 | 2.7504 | N2 | 1.1712 | 1.5792 | S3 | 2.7504 | 1.5792 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | S3 | 180.000 |