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 | -10356.013469 |
Energy at 298.15K | |
HF Energy | -10355.232592 |
Nuclear repulsion energy | 1469.889492 |
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 | 1595 | 1513 | ||||
2 | Ag | 265 | 251 | ||||
3 | Ag | 151 | 143 | ||||
4 | Au | 57 | 54 | ||||
5 | B1u | 629 | 596 | ||||
6 | B1u | 192 | 182 | ||||
7 | B2g | 451 | 428 | ||||
8 | B2u | 762 | 723 | ||||
9 | B2u | 124 | 117 | ||||
10 | B3g | 889 | 844 | ||||
11 | B3g | 212 | 201 | ||||
12 | B3u | 241 | 229 |
A | B | C |
---|---|---|
0.02095 | 0.01831 | 0.00977 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.675 |
C2 | 0.000 | 0.000 | -0.675 |
Br3 | 0.000 | 1.597 | 1.698 |
Br4 | 0.000 | -1.597 | 1.698 |
Br5 | 0.000 | -1.597 | -1.698 |
Br6 | 0.000 | 1.597 | -1.698 |
C1 | C2 | Br3 | Br4 | Br5 | Br6 | |
---|---|---|---|---|---|---|
C1 | 1.3505 | 1.8961 | 1.8961 | 2.8602 | 2.8602 | C2 | 1.3505 | 2.8602 | 2.8602 | 1.8961 | 1.8961 | Br3 | 1.8961 | 2.8602 | 3.1934 | 4.6613 | 3.3956 | Br4 | 1.8961 | 2.8602 | 3.1934 | 3.3956 | 4.6613 | Br5 | 2.8602 | 1.8961 | 4.6613 | 3.3956 | 3.1934 | Br6 | 2.8602 | 1.8961 | 3.3956 | 4.6613 | 3.1934 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br5 | 122.637 | C1 | C2 | Br6 | 122.637 | |
C2 | C1 | Br3 | 122.637 | C2 | C1 | Br4 | 122.637 | |
Br3 | C1 | Br4 | 114.726 | Br5 | C2 | Br6 | 114.726 |