Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -10366.146992 |
Energy at 298.15K | |
HF Energy | -10365.228490 |
Nuclear repulsion energy | 1467.162718 |
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 | 1569 | 1534 | ||||
2 | Ag | 268 | 262 | ||||
3 | Ag | 147 | 144 | ||||
4 | Au | 56 | 54 | ||||
5 | B1u | 635 | 621 | ||||
6 | B1u | 191 | 187 | ||||
7 | B2g | 421 | 412 | ||||
8 | B2u | 776 | 759 | ||||
9 | B2u | 120 | 117 | ||||
10 | B3g | 907 | 887 | ||||
11 | B3g | 215 | 210 | ||||
12 | B3u | 239 | 234 |
A | B | C |
---|---|---|
0.02090 | 0.01820 | 0.00973 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.681 |
C2 | 0.000 | 0.000 | -0.681 |
Br3 | 0.000 | 1.598 | 1.702 |
Br4 | 0.000 | -1.598 | 1.702 |
Br5 | 0.000 | -1.598 | -1.702 |
Br6 | 0.000 | 1.598 | -1.702 |
C1 | C2 | Br3 | Br4 | Br5 | Br6 | |
---|---|---|---|---|---|---|
C1 | 1.3621 | 1.8968 | 1.8968 | 2.8698 | 2.8698 | C2 | 1.3621 | 2.8698 | 2.8698 | 1.8968 | 1.8968 | Br3 | 1.8968 | 2.8698 | 3.1967 | 4.6703 | 3.4048 | Br4 | 1.8968 | 2.8698 | 3.1967 | 3.4048 | 4.6703 | Br5 | 2.8698 | 1.8968 | 4.6703 | 3.4048 | 3.1967 | Br6 | 2.8698 | 1.8968 | 3.4048 | 4.6703 | 3.1967 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br5 | 122.579 | C1 | C2 | Br6 | 122.579 | |
C2 | C1 | Br3 | 122.579 | C2 | C1 | Br4 | 122.579 | |
Br3 | C1 | Br4 | 114.843 | Br5 | C2 | Br6 | 114.843 |