Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 2Π |
hartrees | |
---|---|
Energy at 0K | -490.743707 |
Energy at 298.15K | |
HF Energy | -490.614014 |
Nuclear repulsion energy | 70.574254 |
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 | 2060 | 1956 | 17.54 | |||
2 | Σ | 734 | 697 | 5.31 | |||
3 | Π | 406 | 386 | 2.96 | |||
4 | Π | 353 | 335 | 7.16 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.623 |
S2 | 0.000 | 0.000 | 1.024 |
N3 | 0.000 | 0.000 | -1.806 |
C1 | S2 | N3 | |
---|---|---|---|
C1 | 1.6467 | 1.1834 | S2 | 1.6467 | 2.8301 | N3 | 1.1834 | 2.8301 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | N3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.152 | |||
2 | S | 0.177 | |||
3 | N | -0.329 |
x | y | z | |
---|---|---|---|
x | 2.266 | 0.000 | 0.000 |
y | 0.000 | 2.338 | 0.000 |
z | 0.000 | 0.000 | 7.512 |
<r2> | 57.263 |
---|---|
(<r2>)1/2 | 7.567 |