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 | -3269.641270 |
Energy at 298.15K | -3269.645328 |
HF Energy | -3268.728684 |
Nuclear repulsion energy | 440.546394 |
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' | 1117 | 1059 | 325.33 | |||
2 | A' | 894 | 848 | 408.36 | |||
3 | A' | 659 | 625 | 12.95 | |||
4 | A' | 453 | 429 | 0.16 | |||
5 | A' | 342 | 324 | 0.29 | |||
6 | A' | 222 | 210 | 0.15 | |||
7 | A" | 1181 | 1119 | 231.04 | |||
8 | A" | 419 | 397 | 0.23 | |||
9 | A" | 302 | 286 | 0.00 |
A | B | C |
---|---|---|
0.12819 | 0.05585 | 0.04886 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.033 | 0.673 | 0.000 |
Br2 | 0.548 | -1.196 | 0.000 |
Cl3 | -1.721 | 0.884 | 0.000 |
F4 | 0.548 | 1.267 | 1.078 |
F5 | 0.548 | 1.267 | -1.078 |
C1 | Br2 | Cl3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 1.9396 | 1.7662 | 1.3343 | 1.3343 | Br2 | 1.9396 | 3.0785 | 2.6889 | 2.6889 | Cl3 | 1.7662 | 3.0785 | 2.5412 | 2.5412 | F4 | 1.3343 | 2.6889 | 2.5412 | 2.1563 | F5 | 1.3343 | 2.6889 | 2.5412 | 2.1563 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 112.263 | Br2 | C1 | F4 | 109.032 | |
Br2 | C1 | F5 | 109.032 | Cl3 | C1 | F4 | 109.301 | |
Cl3 | C1 | F5 | 109.301 | F4 | C1 | F5 | 107.810 |