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 | -5197.451918 |
Energy at 298.15K | -5197.459551 |
HF Energy | -5196.976283 |
Nuclear repulsion energy | 428.106042 |
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 | 3213 | 3088 | 1.87 | |||
2 | A1 | 1620 | 1557 | 18.84 | |||
3 | A1 | 1231 | 1183 | 1.99 | |||
4 | A1 | 594 | 570 | 7.74 | |||
5 | A1 | 114 | 109 | 0.03 | |||
6 | A2 | 922 | 886 | 0.00 | |||
7 | A2 | 375 | 361 | 0.00 | |||
8 | B1 | 711 | 683 | 64.18 | |||
9 | B2 | 3187 | 3063 | 8.90 | |||
10 | B2 | 1349 | 1296 | 32.64 | |||
11 | B2 | 776 | 746 | 38.31 | |||
12 | B2 | 471 | 453 | 1.89 |
A | B | C |
---|---|---|
0.26967 | 0.03450 | 0.03059 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.669 | 1.295 |
C2 | 0.000 | -0.669 | 1.295 |
Br3 | 0.000 | 1.734 | -0.285 |
Br4 | 0.000 | -1.734 | -0.285 |
H5 | 0.000 | 1.243 | 2.217 |
H6 | 0.000 | -1.243 | 2.217 |
C1 | C2 | Br3 | Br4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3378 | 1.9059 | 2.8762 | 1.0865 | 2.1228 | C2 | 1.3378 | 2.8762 | 1.9059 | 2.1228 | 1.0865 | Br3 | 1.9059 | 2.8762 | 3.4687 | 2.5504 | 3.8895 | Br4 | 2.8762 | 1.9059 | 3.4687 | 3.8895 | 2.5504 | H5 | 1.0865 | 2.1228 | 2.5504 | 3.8895 | 2.4861 | H6 | 2.1228 | 1.0865 | 3.8895 | 2.5504 | 2.4861 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br4 | 123.991 | C1 | C2 | H6 | 121.900 | |
C2 | C1 | Br3 | 123.991 | C2 | C1 | H5 | 121.900 | |
Br3 | C1 | H5 | 114.109 | Br4 | C2 | H6 | 114.109 |