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 | CS | 2A |
hartrees | |
---|---|
Energy at 0K | -237.505097 |
Energy at 298.15K | -237.506287 |
HF Energy | -237.184151 |
Nuclear repulsion energy | 67.223468 |
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' | 3241 | 3241 | ||||
2 | A' | 1085 | 1085 | ||||
3 | A' | 1029 | 1029 | ||||
4 | A' | 488 | 488 | ||||
5 | A" | 1356 | 1356 | ||||
6 | A" | 1146 | 1146 |
A | B | C |
---|---|---|
2.11283 | 0.33219 | 0.29107 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.030 | 0.530 | 0.000 |
H2 | -0.718 | 1.318 | 0.000 |
F3 | 0.030 | -0.250 | 1.151 |
F4 | 0.030 | -0.250 | -1.151 |
C1 | H2 | F3 | F4 | |
---|---|---|---|---|
C1 | 1.0868 | 1.3902 | 1.3902 | H2 | 1.0868 | 2.0840 | 2.0840 | F3 | 1.3902 | 2.0840 | 2.3021 | F4 | 1.3902 | 2.0840 | 2.3021 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 114.003 | H2 | C1 | F4 | 114.003 | |
F3 | C1 | F4 | 111.784 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.633 | |||
2 | H | 0.191 | |||
3 | F | -0.412 | |||
4 | F | -0.412 |
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> | 39.037 |
---|---|
(<r2>)1/2 | 6.248 |