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 | -3167.810831 |
Energy at 298.15K | -3167.815557 |
HF Energy | -3167.235438 |
Nuclear repulsion energy | 321.206292 |
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 | 3247 | 3045 | 5.78 | |||
2 | A | 1386 | 1300 | 24.85 | |||
3 | A | 1291 | 1210 | 83.77 | |||
4 | A | 1160 | 1088 | 163.12 | |||
5 | A | 834 | 782 | 165.48 | |||
6 | A | 675 | 633 | 51.11 | |||
7 | A | 434 | 407 | 1.71 | |||
8 | A | 318 | 298 | 0.25 | |||
9 | A | 234 | 220 | 0.10 |
A | B | C |
---|---|---|
0.21507 | 0.06684 | 0.05268 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.580 | 0.454 | 0.417 |
Br2 | -1.206 | -0.184 | -0.028 |
Cl3 | 1.826 | -0.686 | -0.069 |
F4 | 0.784 | 1.641 | -0.203 |
H5 | 0.615 | 0.589 | 1.491 |
C1 | Br2 | Cl3 | F4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9475 | 1.7574 | 1.3545 | 1.0833 | Br2 | 1.9475 | 3.0733 | 2.7059 | 2.4941 | Cl3 | 1.7574 | 3.0733 | 2.5529 | 2.3503 | F4 | 1.3545 | 2.7059 | 2.5529 | 2.0012 | H5 | 1.0833 | 2.4941 | 2.3503 | 2.0012 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 111.999 | Br2 | C1 | F4 | 108.732 | |
Br2 | C1 | H5 | 107.295 | Cl3 | C1 | F4 | 109.564 | |
Cl3 | C1 | H5 | 109.358 | F4 | C1 | H5 | 109.853 |