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 | -10366.518284 |
Energy at 298.15K | |
HF Energy | -10365.337469 |
Nuclear repulsion energy | 1473.603710 |
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 | 1619 | 1546 | 12.01 | |||
2 | Ag | 269 | 257 | 78.38 | |||
3 | Ag | 149 | 143 | 78.89 | |||
4 | Au | 55 | 53 | 78.92 | |||
5 | B1u | 641 | 612 | 13.51 | |||
6 | B1u | 193 | 184 | 58.87 | |||
7 | B2g | 462 | 441 | 12.12 | |||
8 | B2u | 775 | 741 | 13.07 | |||
9 | B2u | 121 | 116 | 68.98 | |||
10 | B3g | 916 | 875 | 12.26 | |||
11 | B3g | 213 | 204 | 71.51 | |||
12 | B3u | 249 | 238 | 12.76 |
A | B | C |
---|---|---|
0.02109 | 0.01837 | 0.00982 |
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 | 1.591 | 1.695 |
Br4 | 0.000 | -1.591 | 1.695 |
Br5 | 0.000 | -1.591 | -1.695 |
Br6 | 0.000 | 1.591 | -1.695 |
C1 | C2 | Br3 | Br4 | Br5 | Br6 | |
---|---|---|---|---|---|---|
C1 | 1.3390 | 1.8931 | 1.8931 | 2.8502 | 2.8502 | C2 | 1.3390 | 2.8502 | 2.8502 | 1.8931 | 1.8931 | Br3 | 1.8931 | 2.8502 | 3.1824 | 4.6499 | 3.3904 | Br4 | 1.8931 | 2.8502 | 3.1824 | 3.3904 | 4.6499 | Br5 | 2.8502 | 1.8931 | 4.6499 | 3.3904 | 3.1824 | Br6 | 2.8502 | 1.8931 | 3.3904 | 4.6499 | 3.1824 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br5 | 122.806 | C1 | C2 | Br6 | 122.806 | |
C2 | C1 | Br3 | 122.806 | C2 | C1 | Br4 | 122.806 | |
Br3 | C1 | Br4 | 114.387 | Br5 | C2 | Br6 | 114.387 |