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 | -3170.688578 |
Energy at 298.15K | -3170.693308 |
HF Energy | -3169.837393 |
Nuclear repulsion energy | 320.957874 |
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 | 3215 | 3046 | 3.09 | |||
2 | A | 1379 | 1307 | 23.70 | |||
3 | A | 1281 | 1213 | 89.36 | |||
4 | A | 1135 | 1076 | 197.03 | |||
5 | A | 815 | 772 | 178.94 | |||
6 | A | 675 | 640 | 46.62 | |||
7 | A | 436 | 413 | 1.24 | |||
8 | A | 324 | 307 | 0.23 | |||
9 | A | 229 | 217 | 0.03 |
A | B | C |
---|---|---|
0.21581 | 0.06648 | 0.05247 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.570 | 0.459 | 0.411 |
Br2 | -1.208 | -0.186 | -0.028 |
Cl3 | 1.837 | -0.681 | -0.067 |
F4 | 0.777 | 1.640 | -0.202 |
H5 | 0.612 | 0.597 | 1.483 |
C1 | Br2 | Cl3 | F4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9418 | 1.7701 | 1.3462 | 1.0823 | Br2 | 1.9418 | 3.0852 | 2.7023 | 2.4921 | Cl3 | 1.7701 | 3.0852 | 2.5552 | 2.3537 | F4 | 1.3462 | 2.7023 | 2.5552 | 1.9885 | H5 | 1.0823 | 2.4921 | 2.3537 | 1.9885 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 112.352 | Br2 | C1 | F4 | 109.206 | |
Br2 | C1 | H5 | 107.569 | Cl3 | C1 | F4 | 109.407 | |
Cl3 | C1 | H5 | 108.808 | F4 | C1 | H5 | 109.449 |