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 | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -10355.044895 |
Energy at 298.15K | |
HF Energy | -10354.678590 |
Nuclear repulsion energy | 1446.066916 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 1666 | 1599 | 12.01 | |||
2 | Ag | 250 | 240 | 78.52 | |||
3 | Ag | 141 | 136 | 78.91 | |||
4 | Au | 59 | 57 | 78.92 | |||
5 | B1u | 601 | 577 | 13.48 | |||
6 | B1u | 182 | 174 | 59.38 | |||
7 | B2g | 554 | 532 | 12.12 | |||
8 | B2u | 731 | 702 | 13.11 | |||
9 | B2u | 118 | 113 | 67.94 | |||
10 | B3g | 873 | 838 | 12.21 | |||
11 | B3g | 211 | 202 | 73.27 | |||
12 | B3u | 258 | 247 | 12.76 |
A | B | C |
---|---|---|
0.02018 | 0.01781 | 0.00946 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.670 |
C2 | 0.000 | 0.000 | -0.670 |
Br3 | 0.000 | 1.627 | 1.722 |
Br4 | 0.000 | -1.627 | 1.722 |
Br5 | 0.000 | -1.627 | -1.722 |
Br6 | 0.000 | 1.627 | -1.722 |
C1 | C2 | Br3 | Br4 | Br5 | Br6 | |
---|---|---|---|---|---|---|
C1 | 1.3403 | 1.9369 | 1.9369 | 2.8926 | 2.8926 | C2 | 1.3403 | 2.8926 | 2.8926 | 1.9369 | 1.9369 | Br3 | 1.9369 | 2.8926 | 3.2531 | 4.7373 | 3.4437 | Br4 | 1.9369 | 2.8926 | 3.2531 | 3.4437 | 4.7373 | Br5 | 2.8926 | 1.9369 | 4.7373 | 3.4437 | 3.2531 | Br6 | 2.8926 | 1.9369 | 3.4437 | 4.7373 | 3.2531 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br5 | 122.887 | C1 | C2 | Br6 | 122.887 | |
C2 | C1 | Br3 | 122.887 | C2 | C1 | Br4 | 122.887 | |
Br3 | C1 | Br4 | 114.227 | Br5 | C2 | Br6 | 114.227 |