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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -7847.598516 |
Energy at 298.15K | -7847.607450 |
HF Energy | -7846.930243 |
Nuclear repulsion energy | 986.450622 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1154 | 1092 | 141.63 | |||
2 | A1 | 402 | 381 | 0.24 | |||
3 | A1 | 226 | 214 | 0.12 | |||
4 | E | 768 | 726 | 168.50 | |||
4 | E | 768 | 726 | 168.50 | |||
5 | E | 310 | 293 | 0.08 | |||
5 | E | 310 | 293 | 0.08 | |||
6 | E | 159 | 150 | 0.01 | |||
6 | E | 159 | 150 | 0.01 |
A | B | C |
---|---|---|
0.03560 | 0.03560 | 0.02089 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.435 |
F2 | 0.000 | 0.000 | 1.782 |
Br3 | 0.000 | 1.846 | -0.178 |
Br4 | 1.599 | -0.923 | -0.178 |
Br5 | -1.599 | -0.923 | -0.178 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3472 | 1.9453 | 1.9453 | 1.9453 | F2 | 1.3472 | 2.6926 | 2.6926 | 2.6926 | Br3 | 1.9453 | 2.6926 | 3.1978 | 3.1978 | Br4 | 1.9453 | 2.6926 | 3.1978 | 3.1978 | Br5 | 1.9453 | 2.6926 | 3.1978 | 3.1978 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 108.362 | F2 | C1 | Br4 | 108.362 | |
F2 | C1 | Br5 | 108.362 | Br3 | C1 | Br4 | 110.557 | |
Br3 | C1 | Br5 | 110.557 | Br4 | C1 | Br5 | 110.557 |