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 | -25.821550 |
Energy at 298.15K | -25.821419 |
HF Energy | -25.749561 |
Nuclear repulsion energy | 4.674269 |
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 | 2619 | 2520 | ||||
2 | A1 | 1051 | 1012 | ||||
3 | B2 | 2777 | 2672 |
A | B | C |
---|---|---|
35.87060 | 7.25714 | 6.03597 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.150 |
H2 | 0.000 | 1.074 | -0.375 |
H3 | 0.000 | -1.074 | -0.375 |
B1 | H2 | H3 | |
---|---|---|---|
B1 | 1.1951 | 1.1951 | H2 | 1.1951 | 2.1470 | H3 | 1.1951 | 2.1470 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | H3 | 127.861 |
Electronic state