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 | -2711.625859 |
Energy at 298.15K | -2711.631313 |
HF Energy | -2710.923345 |
Nuclear repulsion energy | 164.263119 |
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' | 3127 | 2989 | ||||
2 | A' | 1519 | 1452 | ||||
3 | A' | 1379 | 1319 | ||||
4 | A' | 1096 | 1048 | ||||
5 | A' | 649 | 620 | ||||
6 | A' | 314 | 300 | ||||
7 | A" | 3213 | 3072 | ||||
8 | A" | 1271 | 1215 | ||||
9 | A" | 954 | 912 |
A | B | C |
---|---|---|
1.33864 | 0.12329 | 0.11545 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.517 | -1.121 | 0.000 |
F2 | -0.587 | -1.923 | 0.000 |
Br3 | 0.000 | 0.761 | 0.000 |
H4 | 1.090 | -1.298 | 0.906 |
H5 | 1.090 | -1.298 | -0.906 |
C1 | F2 | Br3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3642 | 1.9518 | 1.0862 | 1.0862 | F2 | 1.3642 | 2.7474 | 2.0059 | 2.0059 | Br3 | 1.9518 | 2.7474 | 2.4992 | 2.4992 | H4 | 1.0862 | 2.0059 | 2.4992 | 1.8111 | H5 | 1.0862 | 2.0059 | 2.4992 | 1.8111 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 110.645 | F2 | C1 | H4 | 109.370 | |
F2 | C1 | H5 | 109.370 | Br3 | C1 | H4 | 107.236 | |
Br3 | C1 | H5 | 107.236 | H4 | C1 | H5 | 112.953 |