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 | -10355.978503 |
Energy at 298.15K | |
HF Energy | -10355.233467 |
Nuclear repulsion energy | 1474.346220 |
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 | 1650 | 1547 | 12.01 | |||
2 | Ag | 270 | 254 | 78.40 | |||
3 | Ag | 154 | 144 | 78.90 | |||
4 | Au | 59 | 55 | 78.92 | |||
5 | B1u | 644 | 604 | 13.50 | |||
6 | B1u | 196 | 184 | 59.04 | |||
7 | B2g | 488 | 458 | 12.12 | |||
8 | B2u | 779 | 731 | 13.08 | |||
9 | B2u | 126 | 118 | 68.79 | |||
10 | B3g | 915 | 858 | 12.26 | |||
11 | B3g | 217 | 203 | 71.55 | |||
12 | B3u | 251 | 235 | 12.76 |
A | B | C |
---|---|---|
0.02111 | 0.01838 | 0.00983 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.671 |
C2 | 0.000 | 0.000 | -0.671 |
Br3 | 0.000 | 1.590 | 1.694 |
Br4 | 0.000 | -1.590 | 1.694 |
Br5 | 0.000 | -1.590 | -1.694 |
Br6 | 0.000 | 1.590 | -1.694 |
C1 | C2 | Br3 | Br4 | Br5 | Br6 | |
---|---|---|---|---|---|---|
C1 | 1.3419 | 1.8912 | 1.8912 | 2.8502 | 2.8502 | C2 | 1.3419 | 2.8502 | 2.8502 | 1.8912 | 1.8912 | Br3 | 1.8912 | 2.8502 | 3.1807 | 4.6476 | 3.3887 | Br4 | 1.8912 | 2.8502 | 3.1807 | 3.3887 | 4.6476 | Br5 | 2.8502 | 1.8912 | 4.6476 | 3.3887 | 3.1807 | Br6 | 2.8502 | 1.8912 | 3.3887 | 4.6476 | 3.1807 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br5 | 122.761 | C1 | C2 | Br6 | 122.761 | |
C2 | C1 | Br3 | 122.761 | C2 | C1 | Br4 | 122.761 | |
Br3 | C1 | Br4 | 114.478 | Br5 | C2 | Br6 | 114.478 |