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 | -10357.268557 |
Energy at 298.15K | |
HF Energy | -10355.963398 |
Nuclear repulsion energy | 1509.926899 |
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 | 1654 | 1558 | 12.02 | |||
2 | Ag | 294 | 276 | 78.07 | |||
3 | Ag | 157 | 148 | 78.90 | |||
4 | Au | 63 | 59 | 78.92 | |||
5 | B1u | 685 | 645 | 13.67 | |||
6 | B1u | 204 | 192 | 55.94 | |||
7 | B2g | 516 | 486 | 12.13 | |||
8 | B2u | 869 | 818 | 13.07 | |||
9 | B2u | 130 | 122 | 68.85 | |||
10 | B3g | 987 | 929 | 12.34 | |||
11 | B3g | 229 | 215 | 68.92 | |||
12 | B3u | 260 | 245 | 12.76 |
A | B | C |
---|---|---|
0.02211 | 0.01930 | 0.01031 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.669 |
C2 | 0.000 | 0.000 | -0.669 |
Br3 | 0.000 | 1.554 | 1.653 |
Br4 | 0.000 | -1.554 | 1.653 |
Br5 | 0.000 | -1.554 | -1.653 |
Br6 | 0.000 | 1.554 | -1.653 |
C1 | C2 | Br3 | Br4 | Br5 | Br6 | |
---|---|---|---|---|---|---|
C1 | 1.3384 | 1.8394 | 1.8394 | 2.7943 | 2.7943 | C2 | 1.3384 | 2.7943 | 2.7943 | 1.8394 | 1.8394 | Br3 | 1.8394 | 2.7943 | 3.1084 | 4.5378 | 3.3060 | Br4 | 1.8394 | 2.7943 | 3.1084 | 3.3060 | 4.5378 | Br5 | 2.7943 | 1.8394 | 4.5378 | 3.3060 | 3.1084 | Br6 | 2.7943 | 1.8394 | 3.3060 | 4.5378 | 3.1084 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br5 | 122.333 | C1 | C2 | Br6 | 122.333 | |
C2 | C1 | Br3 | 122.333 | C2 | C1 | Br4 | 122.333 | |
Br3 | C1 | Br4 | 115.335 | Br5 | C2 | Br6 | 115.335 |