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 | -3266.805154 |
Energy at 298.15K | -3266.809169 |
HF Energy | -3266.087178 |
Nuclear repulsion energy | 440.398289 |
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' | 1142 | 1077 | 290.78 | |||
2 | A' | 899 | 848 | 404.64 | |||
3 | A' | 644 | 608 | 15.54 | |||
4 | A' | 449 | 424 | 0.25 | |||
5 | A' | 335 | 316 | 0.21 | |||
6 | A' | 226 | 213 | 0.06 | |||
7 | A" | 1219 | 1149 | 193.70 | |||
8 | A" | 414 | 390 | 0.53 | |||
9 | A" | 298 | 281 | 0.00 |
A | B | C |
---|---|---|
0.12734 | 0.05600 | 0.04904 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.034 | 0.688 | 0.000 |
Br2 | 0.547 | -1.199 | 0.000 |
Cl3 | -1.718 | 0.879 | 0.000 |
F4 | 0.547 | 1.273 | 1.088 |
F5 | 0.547 | 1.273 | -1.088 |
C1 | Br2 | Cl3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 1.9554 | 1.7626 | 1.3374 | 1.3374 | Br2 | 1.9554 | 3.0741 | 2.7006 | 2.7006 | Cl3 | 1.7626 | 3.0741 | 2.5433 | 2.5433 | F4 | 1.3374 | 2.7006 | 2.5433 | 2.1757 | F5 | 1.3374 | 2.7006 | 2.5433 | 2.1757 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 111.441 | Br2 | C1 | F4 | 108.752 | |
Br2 | C1 | F5 | 108.752 | Cl3 | C1 | F4 | 109.492 | |
Cl3 | C1 | F5 | 109.492 | F4 | C1 | F5 | 108.866 |