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 | -10366.783964 |
Energy at 298.15K | |
HF Energy | -10365.547288 |
Nuclear repulsion energy | 1485.798531 |
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 | 1635 | 1526 | 12.02 | |||
2 | Ag | 279 | 260 | 78.27 | |||
3 | Ag | 150 | 140 | 78.89 | |||
4 | Au | 59 | 55 | 78.92 | |||
5 | B1u | 664 | 620 | 13.56 | |||
6 | B1u | 195 | 182 | 57.92 | |||
7 | B2g | 517 | 483 | 12.12 | |||
8 | B2u | 813 | 759 | 13.07 | |||
9 | B2u | 121 | 113 | 68.91 | |||
10 | B3g | 937 | 875 | 12.29 | |||
11 | B3g | 220 | 206 | 70.38 | |||
12 | B3u | 259 | 242 | 12.76 |
A | B | C |
---|---|---|
0.02148 | 0.01864 | 0.00998 |
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 | 1.577 | 1.683 |
Br4 | 0.000 | -1.577 | 1.683 |
Br5 | 0.000 | -1.577 | -1.683 |
Br6 | 0.000 | 1.577 | -1.683 |
C1 | C2 | Br3 | Br4 | Br5 | Br6 | |
---|---|---|---|---|---|---|
C1 | 1.3378 | 1.8746 | 1.8746 | 2.8313 | 2.8313 | C2 | 1.3378 | 2.8313 | 2.8313 | 1.8746 | 1.8746 | Br3 | 1.8746 | 2.8313 | 3.1537 | 4.6121 | 3.3654 | Br4 | 1.8746 | 2.8313 | 3.1537 | 3.3654 | 4.6121 | Br5 | 2.8313 | 1.8746 | 4.6121 | 3.3654 | 3.1537 | Br6 | 2.8313 | 1.8746 | 3.3654 | 4.6121 | 3.1537 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br5 | 122.738 | C1 | C2 | Br6 | 122.738 | |
C2 | C1 | Br3 | 122.738 | C2 | C1 | Br4 | 122.738 | |
Br3 | C1 | Br4 | 114.524 | Br5 | C2 | Br6 | 114.524 |