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 | -7795.339455 |
Energy at 298.15K | -7795.351248 |
HF Energy | -7794.585289 |
Nuclear repulsion energy | 970.387117 |
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 | 3058 | 2965 | ||||
2 | A1 | 1426 | 1383 | ||||
3 | A1 | 1075 | 1042 | ||||
4 | A1 | 413 | 400 | ||||
5 | A1 | 218 | 211 | ||||
6 | A2 | 336 | 326 | ||||
7 | E | 3154 | 3059 | ||||
7 | E | 3154 | 3059 | ||||
8 | E | 1484 | 1439 | ||||
8 | E | 1483 | 1438 | ||||
9 | E | 1102 | 1069 | ||||
9 | E | 1102 | 1068 | ||||
10 | E | 641 | 621 | ||||
10 | E | 641 | 621 | ||||
11 | E | 284 | 276 | ||||
11 | E | 283 | 274 | ||||
12 | E | 152 | 147 | ||||
12 | E | 152 | 147 |
A | B | C |
---|---|---|
0.03492 | 0.03492 | 0.02067 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.449 |
C2 | 0.000 | 0.000 | 1.973 |
Br3 | 0.000 | 1.852 | -0.205 |
Br4 | 1.604 | -0.926 | -0.205 |
Br5 | -1.604 | -0.926 | -0.205 |
H6 | 0.000 | -1.033 | 2.338 |
H7 | 0.894 | 0.516 | 2.338 |
H8 | -0.894 | 0.516 | 2.338 |
C1 | C2 | Br3 | Br4 | Br5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5248 | 1.9642 | 1.9642 | 1.9642 | 2.1530 | 2.1530 | 2.1530 | C2 | 1.5248 | 2.8595 | 2.8595 | 2.8595 | 1.0950 | 1.0950 | 1.0950 | Br3 | 1.9642 | 2.8595 | 3.2081 | 3.2081 | 3.8457 | 3.0086 | 3.0086 | Br4 | 1.9642 | 2.8595 | 3.2081 | 3.2081 | 3.0086 | 3.0086 | 3.8457 | Br5 | 1.9642 | 2.8595 | 3.2081 | 3.2081 | 3.0086 | 3.8457 | 3.0086 | H6 | 2.1530 | 1.0950 | 3.8457 | 3.0086 | 3.0086 | 1.7884 | 1.7884 | H7 | 2.1530 | 1.0950 | 3.0086 | 3.0086 | 3.8457 | 1.7884 | 1.7884 | H8 | 2.1530 | 1.0950 | 3.0086 | 3.8457 | 3.0086 | 1.7884 | 1.7884 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.445 | C1 | C2 | H7 | 109.445 | |
C1 | C2 | H8 | 109.445 | C2 | C1 | Br3 | 109.442 | |
C2 | C1 | Br4 | 109.442 | C2 | C1 | Br5 | 109.442 | |
Br3 | C1 | Br4 | 109.501 | Br3 | C1 | Br5 | 109.501 | |
Br4 | C1 | Br5 | 109.501 | H6 | C2 | H7 | 109.498 | |
H6 | C2 | H8 | 109.498 | H7 | C2 | H8 | 109.497 |