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 | -7855.873611 |
Energy at 298.15K | -7855.882515 |
HF Energy | -7854.701782 |
Nuclear repulsion energy | 989.577069 |
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 | 1077 | 1043 | ||||
2 | A1 | 402 | 389 | ||||
3 | A1 | 221 | 214 | ||||
4 | E | 751 | 728 | ||||
4 | E | 751 | 728 | ||||
5 | E | 309 | 299 | ||||
5 | E | 309 | 299 | ||||
6 | E | 149 | 145 | ||||
6 | E | 149 | 145 |
A | B | C |
---|---|---|
0.03582 | 0.03582 | 0.02102 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.431 |
F2 | 0.000 | 0.000 | 1.778 |
Br3 | 0.000 | 1.840 | -0.177 |
Br4 | 1.594 | -0.920 | -0.177 |
Br5 | -1.594 | -0.920 | -0.177 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3475 | 1.9381 | 1.9381 | 1.9381 | F2 | 1.3475 | 2.6850 | 2.6850 | 2.6850 | Br3 | 1.9381 | 2.6850 | 3.1876 | 3.1876 | Br4 | 1.9381 | 2.6850 | 3.1876 | 3.1876 | Br5 | 1.9381 | 2.6850 | 3.1876 | 3.1876 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 108.274 | F2 | C1 | Br4 | 108.274 | |
F2 | C1 | Br5 | 108.274 | Br3 | C1 | Br4 | 110.642 | |
Br3 | C1 | Br5 | 110.642 | Br4 | C1 | Br5 | 110.642 |