Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 2 | yes | C2V | 2A1 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3212 | 3138 | ||||
2 | A' | 1432 | 1399 | ||||
3 | A' | 694 | 678 | ||||
4 | A' | 396 | 387 | ||||
5 | A" | 3362 | 3285 | ||||
6 | A" | 955 | 933 |
hartrees | |
---|---|
Energy at 0K | -2611.671420 |
Energy at 298.15K | |
HF Energy | -2611.372642 |
Nuclear repulsion energy | 80.099484 |
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 | 3226 | 3152 | ||||
2 | A1 | 1430 | 1397 | ||||
3 | A1 | 698 | 682 | ||||
4 | B1 | 293i | 286i | ||||
5 | B2 | 3381 | 3303 | ||||
6 | B2 | 944 | 922 |
A | B | C |
---|---|---|
8.99812 | 0.37286 | 0.35802 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.496 |
Br2 | 0.000 | 0.000 | 0.371 |
H3 | 0.000 | 0.964 | -2.003 |
H4 | 0.000 | -0.964 | -2.003 |
C1 | Br2 | H3 | H4 | |
---|---|---|---|---|
C1 | 1.8664 | 1.0895 | 1.0895 | Br2 | 1.8664 | 2.5622 | 2.5622 | H3 | 1.0895 | 2.5622 | 1.9282 | H4 | 1.0895 | 2.5622 | 1.9282 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | H3 | 117.760 | Br2 | C1 | H4 | 117.760 | |
H3 | C1 | H4 | 124.480 |