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 | -10356.938208 |
Energy at 298.15K | |
HF Energy | -10355.963705 |
Nuclear repulsion energy | 1496.036384 |
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 | 1632 | 1546 | 12.02 | |||
2 | Ag | 285 | 270 | 78.17 | |||
3 | Ag | 153 | 145 | 78.90 | |||
4 | Au | 60 | 57 | 78.92 | |||
5 | B1u | 668 | 633 | 13.63 | |||
6 | B1u | 199 | 189 | 56.63 | |||
7 | B2g | 509 | 482 | 12.13 | |||
8 | B2u | 838 | 794 | 13.07 | |||
9 | B2u | 126 | 119 | 68.86 | |||
10 | B3g | 958 | 907 | 12.32 | |||
11 | B3g | 223 | 211 | 69.57 | |||
12 | B3u | 259 | 245 | 12.76 |
A | B | C |
---|---|---|
0.02172 | 0.01894 | 0.01012 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.672 |
C2 | 0.000 | 0.000 | -0.672 |
Br3 | 0.000 | 1.568 | 1.669 |
Br4 | 0.000 | -1.568 | 1.669 |
Br5 | 0.000 | -1.568 | -1.669 |
Br6 | 0.000 | 1.568 | -1.669 |
C1 | C2 | Br3 | Br4 | Br5 | Br6 | |
---|---|---|---|---|---|---|
C1 | 1.3430 | 1.8584 | 1.8584 | 2.8172 | 2.8172 | C2 | 1.3430 | 2.8172 | 2.8172 | 1.8584 | 1.8584 | Br3 | 1.8584 | 2.8172 | 3.1360 | 4.5801 | 3.3381 | Br4 | 1.8584 | 2.8172 | 3.1360 | 3.3381 | 4.5801 | Br5 | 2.8172 | 1.8584 | 4.5801 | 3.3381 | 3.1360 | Br6 | 2.8172 | 1.8584 | 3.3381 | 4.5801 | 3.1360 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br5 | 122.465 | C1 | C2 | Br6 | 122.465 | |
C2 | C1 | Br3 | 122.465 | C2 | C1 | Br4 | 122.465 | |
Br3 | C1 | Br4 | 115.071 | Br5 | C2 | Br6 | 115.071 |