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 | -2845.739899 |
Energy at 298.15K | -2845.744233 |
HF Energy | -2845.035883 |
Nuclear repulsion energy | 309.128892 |
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' | 3326 | 3137 | 16.54 | |||
2 | A' | 1808 | 1705 | 192.62 | |||
3 | A' | 1391 | 1311 | 109.75 | |||
4 | A' | 1222 | 1152 | 109.76 | |||
5 | A' | 979 | 923 | 92.51 | |||
6 | A' | 781 | 737 | 7.52 | |||
7 | A' | 563 | 531 | 4.00 | |||
8 | A' | 374 | 353 | 1.35 | |||
9 | A' | 172 | 162 | 1.43 | |||
10 | A" | 763 | 719 | 47.58 | |||
11 | A" | 598 | 563 | 5.74 | |||
12 | A" | 215 | 203 | 0.16 |
A | B | C |
---|---|---|
0.35133 | 0.04807 | 0.04228 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.845 | 0.000 |
C2 | 1.310 | 0.600 | 0.000 |
Br3 | -1.266 | -0.550 | 0.000 |
F4 | 1.869 | -0.595 | 0.000 |
F5 | 2.221 | 1.563 | 0.000 |
H6 | -0.375 | 1.858 | 0.000 |
C1 | C2 | Br3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3327 | 1.8829 | 2.3594 | 2.3342 | 1.0806 | C2 | 1.3327 | 2.8204 | 1.3192 | 1.3257 | 2.1032 | Br3 | 1.8829 | 2.8204 | 3.1352 | 4.0766 | 2.5668 | F4 | 2.3594 | 1.3192 | 3.1352 | 2.1864 | 3.3249 | F5 | 2.3342 | 1.3257 | 4.0766 | 2.1864 | 2.6130 | H6 | 1.0806 | 2.1032 | 2.5668 | 3.3249 | 2.6130 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.668 | C1 | C2 | F5 | 122.820 | |
C2 | C1 | Br3 | 121.650 | C2 | C1 | H6 | 120.907 | |
Br3 | C1 | H6 | 117.443 | F4 | C2 | F5 | 111.512 |