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 | -100.420352 |
Energy at 298.15K | -100.420563 |
HF Energy | -100.166460 |
Nuclear repulsion energy | 21.632874 |
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 | 2998 | 2751 | 12.19 | |||
2 | Σ | 1915 | 1757 | 59.25 | |||
3 | Π | 793 | 728 | 16.94 | |||
3 | Π | 793 | 728 | 16.94 |
B |
---|
1.30823 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.605 |
H2 | 0.000 | 0.000 | -1.768 |
O3 | 0.000 | 0.000 | 0.599 |
B1 | H2 | O3 | |
---|---|---|---|
B1 | 1.1630 | 1.2047 | H2 | 1.1630 | 2.3677 | O3 | 1.2047 | 2.3677 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | O3 | 180.000 |
Electronic state