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 | 3Σ |
2 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -326.754994 |
Energy at 298.15K | -326.753229 |
HF Energy | -326.625690 |
Nuclear repulsion energy | 25.729630 |
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 | 855 | 814 | 1.01 |
B |
---|
0.67256 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.518 |
C2 | 0.000 | 0.000 | -1.209 |
Si1 | C2 | |
---|---|---|
Si1 | 1.7276 | C2 | 1.7276 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -326.738720 |
Energy at 298.15K | -326.736981 |
HF Energy | -326.512698 |
Nuclear repulsion energy | 26.121645 |
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 | 963 | 917 | 16.74 |
B |
---|
0.69321 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.511 |
C2 | 0.000 | 0.000 | -1.191 |
Si1 | C2 | |
---|---|---|
Si1 | 1.7017 | C2 | 1.7017 |
Electronic state