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 | -3629.919297 |
Energy at 298.15K | -3629.922935 |
HF Energy | -3628.822187 |
Nuclear repulsion energy | 524.523791 |
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' | 1124 | 1066 | ||||
2 | A' | 809 | 767 | ||||
3 | A' | 504 | 478 | ||||
4 | A' | 339 | 322 | ||||
5 | A' | 307 | 291 | ||||
6 | A' | 218 | 207 | ||||
7 | A" | 846 | 802 | ||||
8 | A" | 394 | 374 | ||||
9 | A" | 204 | 193 |
A | B | C |
---|---|---|
0.08064 | 0.04966 | 0.03954 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.528 | 0.137 | 0.000 |
Br2 | -1.403 | 0.323 | 0.000 |
F3 | 1.069 | 1.362 | 0.000 |
Cl4 | 1.069 | -0.717 | 1.454 |
Cl5 | 1.069 | -0.717 | -1.454 |
C1 | Br2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9400 | 1.3393 | 1.7713 | 1.7713 | Br2 | 1.9400 | 2.6817 | 3.0508 | 3.0508 | F3 | 1.3393 | 2.6817 | 2.5375 | 2.5375 | Cl4 | 1.7713 | 3.0508 | 2.5375 | 2.9088 | Cl5 | 1.7713 | 3.0508 | 2.5375 | 2.9088 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | F3 | 108.330 | Br2 | C1 | Cl4 | 110.497 | |
Br2 | C1 | Cl5 | 110.497 | F3 | C1 | Cl4 | 108.528 | |
F3 | C1 | Cl5 | 108.528 | Cl4 | C1 | Cl5 | 110.390 |