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 | -3266.711547 |
Energy at 298.15K | -3266.715675 |
HF Energy | -3266.088706 |
Nuclear repulsion energy | 443.449722 |
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' | 1213 | 1120 | 306.41 | |||
2 | A' | 952 | 879 | 405.41 | |||
3 | A' | 674 | 623 | 15.11 | |||
4 | A' | 468 | 432 | 0.70 | |||
5 | A' | 351 | 324 | 0.05 | |||
6 | A' | 233 | 215 | 0.03 | |||
7 | A" | 1296 | 1197 | 203.54 | |||
8 | A" | 428 | 395 | 0.72 | |||
9 | A" | 312 | 288 | 0.01 |
A | B | C |
---|---|---|
0.12972 | 0.05664 | 0.04958 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.029 | 0.672 | 0.000 |
Br2 | 0.544 | -1.188 | 0.000 |
Cl3 | -1.707 | 0.875 | 0.000 |
F4 | 0.544 | 1.260 | 1.074 |
F5 | 0.544 | 1.260 | -1.074 |
C1 | Br2 | Cl3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 1.9301 | 1.7474 | 1.3281 | 1.3281 | Br2 | 1.9301 | 3.0537 | 2.6733 | 2.6733 | Cl3 | 1.7474 | 3.0537 | 2.5232 | 2.5232 | F4 | 1.3281 | 2.6733 | 2.5232 | 2.1472 | F5 | 1.3281 | 2.6733 | 2.5232 | 2.1472 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 112.175 | Br2 | C1 | F4 | 108.855 | |
Br2 | C1 | F5 | 108.855 | Cl3 | C1 | F4 | 109.493 | |
Cl3 | C1 | F5 | 109.493 | F4 | C1 | F5 | 107.869 |