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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -597.771424 |
| Energy at 298.15K | |
| HF Energy | -597.333088 |
| Nuclear repulsion energy | 93.018192 |
| 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 | 3228 | 3228 | ||||
| 2 | A | 1325 | 1325 | ||||
| 3 | A | 1199 | 1199 | ||||
| 4 | A | 883 | 883 | ||||
| 5 | A | 791 | 791 | ||||
| 6 | A | 412 | 412 |
| A | B | C |
|---|---|---|
| 1.92244 | 0.19403 | 0.17750 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.545 | 0.549 | -0.137 |
| H2 | 0.718 | 1.506 | 0.370 |
| F3 | 1.528 | -0.341 | 0.028 |
| Cl4 | -1.043 | -0.102 | 0.012 |
| C1 | H2 | F3 | Cl4 | |
|---|---|---|---|---|
| C1 | 1.0958 | 1.3366 | 1.7228 | H2 | 1.0958 | 2.0449 | 2.4114 | F3 | 1.3366 | 2.0449 | 2.5826 | Cl4 | 1.7228 | 2.4114 | 2.5826 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | F3 | 114.067 | H2 | C1 | Cl4 | 115.848 | |
| F3 | C1 | Cl4 | 114.579 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.267 | |||
| 2 | H | 0.096 | |||
| 3 | F | -0.259 | |||
| 4 | Cl | -0.104 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 62.010 |
|---|---|
| (<r2>)1/2 | 7.875 |