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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -3170.486284 |
Energy at 298.15K | -3170.490957 |
HF Energy | -3169.777428 |
Nuclear repulsion energy | 319.701565 |
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 | 3172 | 3081 | ||||
2 | A | 1303 | 1266 | ||||
3 | A | 1222 | 1187 | ||||
4 | A | 1061 | 1030 | ||||
5 | A | 786 | 763 | ||||
6 | A | 662 | 643 | ||||
7 | A | 421 | 409 | ||||
8 | A | 315 | 306 | ||||
9 | A | 227 | 221 |
A | B | C |
---|---|---|
0.21132 | 0.06646 | 0.05226 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.569 | 0.457 | 0.422 |
Br2 | -1.207 | -0.188 | -0.029 |
Cl3 | 1.837 | -0.687 | -0.069 |
F4 | 0.778 | 1.657 | -0.205 |
H5 | 0.615 | 0.598 | 1.508 |
C1 | Br2 | Cl3 | F4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9430 | 1.7771 | 1.3704 | 1.0961 | Br2 | 1.9430 | 3.0850 | 2.7159 | 2.5104 | Cl3 | 1.7771 | 3.0850 | 2.5765 | 2.3731 | F4 | 1.3704 | 2.7159 | 2.5765 | 2.0213 | H5 | 1.0961 | 2.5104 | 2.3731 | 2.0213 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 111.972 | Br2 | C1 | F4 | 108.877 | |
Br2 | C1 | H5 | 108.127 | Cl3 | C1 | F4 | 109.207 | |
Cl3 | C1 | H5 | 109.059 | F4 | C1 | H5 | 109.569 |