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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -5184.303224 |
Energy at 298.15K | |
HF Energy | -5183.802977 |
Nuclear repulsion energy | 349.642817 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3128 | 3038 | ||||
2 | A1 | 1419 | 1378 | ||||
3 | A1 | 584 | 567 | ||||
4 | A1 | 173 | 168 | ||||
5 | A2 | 1117 | 1085 | ||||
6 | B1 | 3218 | 3125 | ||||
7 | B1 | 810 | 787 | ||||
8 | B2 | 1211 | 1176 | ||||
9 | B2 | 658 | 639 |
A | B | C |
---|---|---|
0.85877 | 0.04040 | 0.03888 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.947 |
H2 | -0.911 | 0.000 | 1.556 |
H3 | 0.911 | 0.000 | 1.556 |
Br4 | 0.000 | 1.623 | -0.126 |
Br5 | 0.000 | -1.623 | -0.126 |
C1 | H2 | H3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0956 | 1.0956 | 1.9450 | 1.9450 | H2 | 1.0956 | 1.8216 | 2.5079 | 2.5079 | H3 | 1.0956 | 1.8216 | 2.5079 | 2.5079 | Br4 | 1.9450 | 2.5079 | 2.5079 | 3.2455 | Br5 | 1.9450 | 2.5079 | 2.5079 | 3.2455 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 112.473 | H2 | C1 | Br4 | 107.842 | |
H2 | C1 | Br5 | 107.842 | H3 | C1 | Br4 | 107.842 | |
H3 | C1 | Br5 | 107.842 | Br4 | C1 | Br5 | 113.086 |