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 | -138.773163 |
Energy at 298.15K | -138.774476 |
HF Energy | -138.440216 |
Nuclear repulsion energy | 32.152184 |
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' | 3195 | 3195 | ||||
2 | A' | 1519 | 1519 | ||||
3 | A' | 1207 | 1207 | ||||
4 | A' | 665 | 665 | ||||
5 | A" | 3355 | 3355 | ||||
6 | A" | 1210 | 1210 |
A | B | C |
---|---|---|
8.78477 | 1.02977 | 0.93190 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.030 | 0.656 | 0.000 |
F2 | 0.030 | -0.683 | 0.000 |
H3 | -0.225 | 1.105 | 0.950 |
H4 | -0.225 | 1.105 | -0.950 |
C1 | F2 | H3 | H4 | |
---|---|---|---|---|
C1 | 1.3395 | 1.0811 | 1.0811 | F2 | 1.3395 | 2.0408 | 2.0408 | H3 | 1.0811 | 2.0408 | 1.9000 | H4 | 1.0811 | 2.0408 | 1.9000 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | H3 | 114.512 | F2 | C1 | H4 | 114.512 | |
H3 | C1 | H4 | 122.980 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.091 | |||
2 | F | -0.292 | |||
3 | H | 0.100 | |||
4 | H | 0.100 |
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> | 18.190 |
---|---|
(<r2>)1/2 | 4.265 |