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 | C2V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -25.927200 |
Energy at 298.15K | -25.927061 |
HF Energy | -25.927200 |
Nuclear repulsion energy | 4.683302 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2549 | 2438 | 9.68 | |||
2 | A1 | 995 | 951 | 10.85 | |||
3 | B2 | 2710 | 2592 | 112.70 |
A | B | C |
---|---|---|
37.19398 | 7.23392 | 6.05607 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.150 |
H2 | 0.000 | 1.072 | -0.374 |
H3 | 0.000 | -1.072 | -0.374 |
B1 | H2 | H3 | |
---|---|---|---|
B1 | 1.1930 | 1.1930 | H2 | 1.1930 | 2.1435 | H3 | 1.1930 | 2.1435 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | H3 | 127.891 |