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 | -2845.838070 |
Energy at 298.15K | -2845.842444 |
HF Energy | -2845.064477 |
Nuclear repulsion energy | 309.124151 |
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' | 3365 | 3135 | 16.31 | |||
2 | A' | 1845 | 1719 | 200.17 | |||
3 | A' | 1388 | 1294 | 115.24 | |||
4 | A' | 1236 | 1151 | 139.05 | |||
5 | A' | 988 | 920 | 112.83 | |||
6 | A' | 781 | 727 | 7.08 | |||
7 | A' | 568 | 529 | 4.50 | |||
8 | A' | 375 | 349 | 1.53 | |||
9 | A' | 165 | 154 | 1.82 | |||
10 | A" | 794 | 739 | 44.12 | |||
11 | A" | 602 | 560 | 2.82 | |||
12 | A" | 224 | 209 | 0.41 |
A | B | C |
---|---|---|
0.35364 | 0.04780 | 0.04211 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.832 | 0.000 |
C2 | 1.307 | 0.605 | 0.000 |
Br3 | -1.265 | -0.555 | 0.000 |
F4 | 1.883 | -0.579 | 0.000 |
F5 | 2.209 | 1.575 | 0.000 |
H6 | -0.379 | 1.836 | 0.000 |
C1 | C2 | Br3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3265 | 1.8774 | 2.3533 | 2.3303 | 1.0735 | C2 | 1.3265 | 2.8218 | 1.3172 | 1.3243 | 2.0878 | Br3 | 1.8774 | 2.8218 | 3.1486 | 4.0750 | 2.5501 | F4 | 2.3533 | 1.3172 | 3.1486 | 2.1788 | 3.3096 | F5 | 2.3303 | 1.3243 | 4.0750 | 2.1788 | 2.6010 | H6 | 1.0735 | 2.0878 | 2.5501 | 3.3096 | 2.6010 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.786 | C1 | C2 | F5 | 123.067 | |
C2 | C1 | Br3 | 122.532 | C2 | C1 | H6 | 120.535 | |
Br3 | C1 | H6 | 116.933 | F4 | C2 | F5 | 111.147 |