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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -2711.770338 |
Energy at 298.15K | -2711.775811 |
HF Energy | -2710.977048 |
Nuclear repulsion energy | 166.020973 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3136 | 3136 | ||||
2 | A' | 1521 | 1521 | ||||
3 | A' | 1359 | 1359 | ||||
4 | A' | 1092 | 1092 | ||||
5 | A' | 673 | 673 | ||||
6 | A' | 319 | 319 | ||||
7 | A" | 3191 | 3191 | ||||
8 | A" | 1260 | 1260 | ||||
9 | A" | 958 | 958 |
A | B | C |
---|---|---|
1.34206 | 0.12647 | 0.11824 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.517 | -1.102 | 0.000 |
F2 | -0.587 | -1.901 | 0.000 |
Br3 | 0.000 | 0.751 | 0.000 |
H4 | 1.089 | -1.278 | 0.902 |
H5 | 1.089 | -1.278 | -0.902 |
C1 | F2 | Br3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3623 | 1.9237 | 1.0826 | 1.0826 | F2 | 1.3623 | 2.7156 | 2.0023 | 2.0023 | Br3 | 1.9237 | 2.7156 | 2.4730 | 2.4730 | H4 | 1.0826 | 2.0023 | 2.4730 | 1.8044 | H5 | 1.0826 | 2.0023 | 2.4730 | 1.8044 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 110.296 | F2 | C1 | H4 | 109.437 | |
F2 | C1 | H5 | 109.437 | Br3 | C1 | H4 | 107.363 | |
Br3 | C1 | H5 | 107.363 | H4 | C1 | H5 | 112.900 |