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 |
2 | 1 | yes | C*V | 3Π |
hartrees | |
---|---|
Energy at 0K | -25.268531 |
Energy at 298.15K | -25.267304 |
HF Energy | -25.240670 |
Nuclear repulsion energy | 2.157607 |
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 | 2398 | 2292 | 384.57 |
B |
---|
12.14100 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.204 |
H2 | 0.000 | 0.000 | -1.022 |
B1 | H2 | |
---|---|---|
B1 | 1.2263 | H2 | 1.2263 |
hartrees | |
---|---|
Energy at 0K | -25.226681 |
Energy at 298.15K | -25.225454 |
HF Energy | -25.206870 |
Nuclear repulsion energy | 2.231229 |
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 | 2657 | 2539 | 3.02 |
B |
---|
12.98369 |
Point Group is C∞v
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