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 | 1 | yes | C2 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -5217.665945 |
Energy at 298.15K | -5217.673644 |
HF Energy | -5217.012711 |
Nuclear repulsion energy | 434.105246 |
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 | 3275 | 3097 | 0.27 | |||
2 | A1 | 1668 | 1577 | 18.89 | |||
3 | A1 | 1207 | 1141 | 1.49 | |||
4 | A1 | 625 | 591 | 6.61 | |||
5 | A1 | 116 | 110 | 0.06 | |||
6 | A2 | 931 | 880 | 0.00 | |||
7 | A2 | 389 | 368 | 0.00 | |||
8 | B1 | 715 | 676 | 47.17 | |||
9 | B2 | 3253 | 3076 | 13.91 | |||
10 | B2 | 1317 | 1246 | 35.40 | |||
11 | B2 | 803 | 759 | 41.15 | |||
12 | B2 | 486 | 460 | 1.10 |
A | B | C |
---|---|---|
0.28777 | 0.03494 | 0.03116 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.665 | 1.248 |
C2 | 0.000 | -0.665 | 1.248 |
Br3 | 0.000 | 1.724 | -0.276 |
Br4 | 0.000 | -1.724 | -0.276 |
H5 | 0.000 | 1.212 | 2.182 |
H6 | 0.000 | -1.212 | 2.182 |
C1 | C2 | Br3 | Br4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3305 | 1.8560 | 2.8339 | 1.0814 | 2.0962 | C2 | 1.3305 | 2.8339 | 1.8560 | 2.0962 | 1.0814 | Br3 | 1.8560 | 2.8339 | 3.4470 | 2.5106 | 3.8284 | Br4 | 2.8339 | 1.8560 | 3.4470 | 3.8284 | 2.5106 | H5 | 1.0814 | 2.0962 | 2.5106 | 3.8284 | 2.4235 | H6 | 2.0962 | 1.0814 | 3.8284 | 2.5106 | 2.4235 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br4 | 124.764 | C1 | C2 | H6 | 120.355 | |
C2 | C1 | Br3 | 124.764 | C2 | C1 | H5 | 120.355 | |
Br3 | C1 | H5 | 114.881 | Br4 | C2 | H6 | 114.881 |