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 | -3155.217905 |
Energy at 298.15K | -3155.222597 |
HF Energy | -3154.781788 |
Nuclear repulsion energy | 319.910015 |
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 | 3273 | 3046 | 4.55 | |||
2 | A | 1402 | 1305 | 17.15 | |||
3 | A | 1332 | 1239 | 72.06 | |||
4 | A | 1147 | 1068 | 108.11 | |||
5 | A | 779 | 725 | 196.09 | |||
6 | A | 690 | 642 | 37.04 | |||
7 | A | 415 | 386 | 1.78 | |||
8 | A | 310 | 288 | 1.03 | |||
9 | A | 236 | 220 | 0.23 |
A | B | C |
---|---|---|
0.20771 | 0.06714 | 0.05245 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.566 | 0.460 | 0.425 |
Br2 | -1.203 | -0.185 | -0.030 |
Cl3 | 1.820 | -0.700 | -0.070 |
F4 | 0.795 | 1.671 | -0.203 |
H5 | 0.612 | 0.577 | 1.498 |
C1 | Br2 | Cl3 | F4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9367 | 1.7786 | 1.3836 | 1.0799 | Br2 | 1.9367 | 3.0663 | 2.7326 | 2.4914 | Cl3 | 1.7786 | 3.0663 | 2.5864 | 2.3553 | F4 | 1.3836 | 2.7326 | 2.5864 | 2.0310 | H5 | 1.0799 | 2.4914 | 2.3553 | 2.0310 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 111.167 | Br2 | C1 | F4 | 109.646 | |
Br2 | C1 | H5 | 107.964 | Cl3 | C1 | F4 | 109.114 | |
Cl3 | C1 | H5 | 108.478 | F4 | C1 | H5 | 110.461 |