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 | -3269.517133 |
Energy at 298.15K | -3269.521155 |
HF Energy | -3268.654866 |
Nuclear repulsion energy | 439.193519 |
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' | 1111 | 1078 | ||||
2 | A' | 883 | 856 | ||||
3 | A' | 644 | 624 | ||||
4 | A' | 445 | 431 | ||||
5 | A' | 334 | 324 | ||||
6 | A' | 222 | 215 | ||||
7 | A" | 1181 | 1146 | ||||
8 | A" | 412 | 400 | ||||
9 | A" | 300 | 291 |
A | B | C |
---|---|---|
0.12763 | 0.05545 | 0.04857 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.032 | 0.677 | 0.000 |
Br2 | 0.549 | -1.202 | 0.000 |
Cl3 | -1.723 | 0.889 | 0.000 |
F4 | 0.549 | 1.271 | 1.082 |
F5 | 0.549 | 1.271 | -1.082 |
C1 | Br2 | Cl3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 1.9488 | 1.7679 | 1.3380 | 1.3380 | Br2 | 1.9488 | 3.0879 | 2.6986 | 2.6986 | Cl3 | 1.7679 | 3.0879 | 2.5454 | 2.5454 | F4 | 1.3380 | 2.6986 | 2.5454 | 2.1644 | F5 | 1.3380 | 2.6986 | 2.5454 | 2.1644 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 112.273 | Br2 | C1 | F4 | 108.962 | |
Br2 | C1 | F5 | 108.962 | Cl3 | C1 | F4 | 109.293 | |
Cl3 | C1 | F5 | 109.293 | F4 | C1 | F5 | 107.963 |