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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -7756.010786 |
Energy at 298.15K | -7756.020687 |
Nuclear repulsion energy | 807.386140 |
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 | 3308 | 3308 | 1.04 | |||
2 | A1 | 565 | 565 | 0.68 | |||
3 | A1 | 237 | 237 | 0.01 | |||
4 | E | 1252 | 1252 | 42.80 | |||
4 | E | 1252 | 1252 | 42.80 | |||
5 | E | 729 | 729 | 80.93 | |||
5 | E | 729 | 729 | 80.93 | |||
6 | E | 164 | 164 | 0.01 | |||
6 | E | 164 | 164 | 0.01 |
A | B | C |
---|---|---|
0.04125 | 0.04125 | 0.02094 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.514 |
H2 | 0.000 | 0.000 | 1.591 |
Br3 | 0.000 | 1.844 | -0.045 |
Br4 | 1.597 | -0.922 | -0.045 |
Br5 | -1.597 | -0.922 | -0.045 |
C1 | H2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0768 | 1.9268 | 1.9268 | 1.9268 | H2 | 1.0768 | 2.4647 | 2.4647 | 2.4647 | Br3 | 1.9268 | 2.4647 | 3.1940 | 3.1940 | Br4 | 1.9268 | 2.4647 | 3.1940 | 3.1940 | Br5 | 1.9268 | 2.4647 | 3.1940 | 3.1940 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 106.849 | H2 | C1 | Br4 | 106.849 | |
H2 | C1 | Br5 | 106.849 | Br3 | C1 | Br4 | 111.961 | |
Br3 | C1 | Br5 | 111.961 | Br4 | C1 | Br5 | 111.961 |