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 | -10366.853195 |
Energy at 298.15K | |
HF Energy | -10365.546742 |
Nuclear repulsion energy | 1481.199774 |
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 | 1575 | 1535 | ||||
2 | Ag | 273 | 266 | ||||
3 | Ag | 146 | 142 | ||||
4 | Au | 57 | 56 | ||||
5 | B1u | 648 | 631 | ||||
6 | B1u | 190 | 185 | ||||
7 | B2g | 484 | 472 | ||||
8 | B2u | 793 | 773 | ||||
9 | B2u | 119 | 116 | ||||
10 | B3g | 909 | 886 | ||||
11 | B3g | 215 | 210 | ||||
12 | B3u | 250 | 244 |
A | B | C |
---|---|---|
0.02130 | 0.01856 | 0.00992 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.674 |
C2 | 0.000 | 0.000 | -0.674 |
Br3 | 0.000 | 1.583 | 1.686 |
Br4 | 0.000 | -1.583 | 1.686 |
Br5 | 0.000 | -1.583 | -1.686 |
Br6 | 0.000 | 1.583 | -1.686 |
C1 | C2 | Br3 | Br4 | Br5 | Br6 | |
---|---|---|---|---|---|---|
C1 | 1.3475 | 1.8794 | 1.8794 | 2.8418 | 2.8418 | C2 | 1.3475 | 2.8418 | 2.8418 | 1.8794 | 1.8794 | Br3 | 1.8794 | 2.8418 | 3.1668 | 4.6260 | 3.3721 | Br4 | 1.8794 | 2.8418 | 3.1668 | 3.3721 | 4.6260 | Br5 | 2.8418 | 1.8794 | 4.6260 | 3.3721 | 3.1668 | Br6 | 2.8418 | 1.8794 | 3.3721 | 4.6260 | 3.1668 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br5 | 122.592 | C1 | C2 | Br6 | 122.592 | |
C2 | C1 | Br3 | 122.592 | C2 | C1 | Br4 | 122.592 | |
Br3 | C1 | Br4 | 114.817 | Br5 | C2 | Br6 | 114.817 |