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 | -3170.712703 |
Energy at 298.15K | -3170.717395 |
HF Energy | -3169.837022 |
Nuclear repulsion energy | 319.914406 |
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 | 3190 | 3050 | ||||
2 | A | 1361 | 1301 | ||||
3 | A | 1262 | 1207 | ||||
4 | A | 1109 | 1060 | ||||
5 | A | 795 | 760 | ||||
6 | A | 662 | 632 | ||||
7 | A | 429 | 410 | ||||
8 | A | 317 | 303 | ||||
9 | A | 225 | 215 |
A | B | C |
---|---|---|
0.21465 | 0.06602 | 0.05212 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.573 | 0.459 | 0.412 |
Br2 | -1.212 | -0.187 | -0.028 |
Cl3 | 1.843 | -0.683 | -0.067 |
F4 | 0.781 | 1.644 | -0.202 |
H5 | 0.614 | 0.598 | 1.487 |
C1 | Br2 | Cl3 | F4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9491 | 1.7745 | 1.3508 | 1.0842 | Br2 | 1.9491 | 3.0956 | 2.7115 | 2.4991 | Cl3 | 1.7745 | 3.0956 | 2.5621 | 2.3599 | F4 | 1.3508 | 2.7115 | 2.5621 | 1.9942 | H5 | 1.0842 | 2.4991 | 2.3599 | 1.9942 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 112.391 | Br2 | C1 | F4 | 109.163 | |
Br2 | C1 | H5 | 107.498 | Cl3 | C1 | F4 | 109.381 | |
Cl3 | C1 | H5 | 108.879 | F4 | C1 | H5 | 109.480 |