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 | -3170.592541 |
Energy at 298.15K | -3170.597224 |
HF Energy | -3169.836916 |
Nuclear repulsion energy | 319.723776 |
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 | 3188 | 3071 | ||||
2 | A | 1358 | 1308 | ||||
3 | A | 1258 | 1212 | ||||
4 | A | 1105 | 1065 | ||||
5 | A | 792 | 763 | ||||
6 | A | 659 | 634 | ||||
7 | A | 427 | 412 | ||||
8 | A | 316 | 304 | ||||
9 | A | 224 | 216 |
A | B | C |
---|---|---|
0.21436 | 0.06595 | 0.05207 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.574 | 0.460 | 0.413 |
Br2 | -1.212 | -0.187 | -0.028 |
Cl3 | 1.844 | -0.684 | -0.068 |
F4 | 0.780 | 1.645 | -0.203 |
H5 | 0.615 | 0.598 | 1.489 |
C1 | Br2 | Cl3 | F4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9506 | 1.7756 | 1.3519 | 1.0850 | Br2 | 1.9506 | 3.0973 | 2.7125 | 2.5014 | Cl3 | 1.7756 | 3.0973 | 2.5639 | 2.3616 | F4 | 1.3519 | 2.7125 | 2.5639 | 1.9964 | H5 | 1.0850 | 2.5014 | 2.3616 | 1.9964 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 112.365 | Br2 | C1 | F4 | 109.095 | |
Br2 | C1 | H5 | 107.530 | Cl3 | C1 | F4 | 109.387 | |
Cl3 | C1 | H5 | 108.883 | F4 | C1 | H5 | 109.535 |