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 | -10366.009916 |
Energy at 298.15K | |
HF Energy | -10365.160810 |
Nuclear repulsion energy | 1470.048370 |
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 | 1559 | 1501 | ||||
2 | Ag | 268 | 258 | ||||
3 | Ag | 149 | 144 | ||||
4 | Au | 54 | 52 | ||||
5 | B1u | 635 | 611 | ||||
6 | B1u | 193 | 186 | ||||
7 | B2g | 441 | 425 | ||||
8 | B2u | 772 | 743 | ||||
9 | B2u | 121 | 117 | ||||
10 | B3g | 900 | 866 | ||||
11 | B3g | 211 | 203 | ||||
12 | B3u | 247 | 238 |
A | B | C |
---|---|---|
0.02102 | 0.01824 | 0.00977 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.678 |
C2 | 0.000 | 0.000 | -0.678 |
Br3 | 0.000 | 1.594 | 1.701 |
Br4 | 0.000 | -1.594 | 1.701 |
Br5 | 0.000 | -1.594 | -1.701 |
Br6 | 0.000 | 1.594 | -1.701 |
C1 | C2 | Br3 | Br4 | Br5 | Br6 | |
---|---|---|---|---|---|---|
C1 | 1.3556 | 1.8938 | 1.8938 | 2.8631 | 2.8631 | C2 | 1.3556 | 2.8631 | 2.8631 | 1.8938 | 1.8938 | Br3 | 1.8938 | 2.8631 | 3.1875 | 4.6615 | 3.4014 | Br4 | 1.8938 | 2.8631 | 3.1875 | 3.4014 | 4.6615 | Br5 | 2.8631 | 1.8938 | 4.6615 | 3.4014 | 3.1875 | Br6 | 2.8631 | 1.8938 | 3.4014 | 4.6615 | 3.1875 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br5 | 122.693 | C1 | C2 | Br6 | 122.693 | |
C2 | C1 | Br3 | 122.693 | C2 | C1 | Br4 | 122.693 | |
Br3 | C1 | Br4 | 114.613 | Br5 | C2 | Br6 | 114.613 |