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 | 2Σ |
hartrees | |
---|---|
Energy at 0K | -75.900983 |
Energy at 298.15K | -75.899563 |
HF Energy | -75.731885 |
Nuclear repulsion energy | 19.892665 |
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 | 3437 | 3304 | 39.21 | |||
2 | Σ | 2017 | 1939 | 3.92 | |||
3 | Π | 499 | 480 | 22.65 | |||
3 | Π | 499 | 480 | 22.65 |
B |
---|
1.43406 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.484 |
C2 | 0.000 | 0.000 | 0.742 |
H3 | 0.000 | 0.000 | -1.552 |
C1 | C2 | H3 | |
---|---|---|---|
C1 | 1.2262 | 1.0680 | C2 | 1.2262 | 2.2942 | H3 | 1.0680 | 2.2942 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C2 | C1 | H3 | 180.000 |