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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -5184.200086 |
Energy at 298.15K | |
HF Energy | -5183.767957 |
Nuclear repulsion energy | 349.130850 |
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 | 3126 | 3009 | ||||
2 | A1 | 1467 | 1412 | ||||
3 | A1 | 584 | 562 | ||||
4 | A1 | 173 | 167 | ||||
5 | A2 | 1151 | 1108 | ||||
6 | B1 | 3208 | 3088 | ||||
7 | B1 | 835 | 804 | ||||
8 | B2 | 1265 | 1218 | ||||
9 | B2 | 661 | 636 |
A | B | C |
---|---|---|
0.87482 | 0.04012 | 0.03864 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.936 |
H2 | -0.900 | 0.000 | 1.548 |
H3 | 0.900 | 0.000 | 1.548 |
Br4 | 0.000 | 1.629 | -0.124 |
Br5 | 0.000 | -1.629 | -0.124 |
C1 | H2 | H3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0883 | 1.0883 | 1.9436 | 1.9436 | H2 | 1.0883 | 1.8006 | 2.5019 | 2.5019 | H3 | 1.0883 | 1.8006 | 2.5019 | 2.5019 | Br4 | 1.9436 | 2.5019 | 2.5019 | 3.2570 | Br5 | 1.9436 | 2.5019 | 2.5019 | 3.2570 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 111.643 | H2 | C1 | Br4 | 107.858 | |
H2 | C1 | Br5 | 107.858 | H3 | C1 | Br4 | 107.858 | |
H3 | C1 | Br5 | 107.858 | Br4 | C1 | Br5 | 113.832 |