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 | -3167.727090 |
Energy at 298.15K | -3167.731860 |
HF Energy | -3167.234190 |
Nuclear repulsion energy | 322.812436 |
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 | 3306 | 3054 | 3.94 | |||
2 | A | 1420 | 1312 | 25.13 | |||
3 | A | 1324 | 1223 | 89.21 | |||
4 | A | 1193 | 1102 | 177.21 | |||
5 | A | 856 | 790 | 184.65 | |||
6 | A | 695 | 642 | 55.62 | |||
7 | A | 446 | 412 | 1.81 | |||
8 | A | 328 | 303 | 0.28 | |||
9 | A | 241 | 223 | 0.11 |
A | B | C |
---|---|---|
0.21748 | 0.06747 | 0.05320 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.574 | 0.454 | 0.415 |
Br2 | -1.200 | -0.183 | -0.028 |
Cl3 | 1.819 | -0.681 | -0.068 |
F4 | 0.779 | 1.632 | -0.203 |
H5 | 0.613 | 0.591 | 1.486 |
C1 | Br2 | Cl3 | F4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9360 | 1.7522 | 1.3458 | 1.0806 | Br2 | 1.9360 | 3.0595 | 2.6903 | 2.4857 | Cl3 | 1.7522 | 3.0595 | 2.5395 | 2.3427 | F4 | 1.3458 | 2.6903 | 2.5395 | 1.9903 | H5 | 1.0806 | 2.4857 | 2.3427 | 1.9903 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 112.008 | Br2 | C1 | F4 | 108.793 | |
Br2 | C1 | H5 | 107.562 | Cl3 | C1 | F4 | 109.419 | |
Cl3 | C1 | H5 | 109.280 | F4 | C1 | H5 | 109.745 |