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 | -138.751924 |
Energy at 298.15K | -138.753197 |
HF Energy | -138.420185 |
Nuclear repulsion energy | 31.722004 |
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' | 3197 | 3197 | ||||
2 | A' | 1469 | 1469 | ||||
3 | A' | 1143 | 1143 | ||||
4 | A' | 609 | 609 | ||||
5 | A" | 3369 | 3369 | ||||
6 | A" | 1171 | 1171 |
A | B | C |
---|---|---|
8.58709 | 1.00142 | 0.90575 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.029 | 0.668 | 0.000 |
F2 | 0.029 | -0.693 | 0.000 |
H3 | -0.216 | 1.113 | 0.963 |
H4 | -0.216 | 1.113 | -0.963 |
C1 | F2 | H3 | H4 | |
---|---|---|---|---|
C1 | 1.3612 | 1.0888 | 1.0888 | F2 | 1.3612 | 2.0609 | 2.0609 | H3 | 1.0888 | 2.0609 | 1.9267 | H4 | 1.0888 | 2.0609 | 1.9267 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | H3 | 114.077 | F2 | C1 | H4 | 114.077 | |
H3 | C1 | H4 | 124.456 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.688 | |||
2 | F | -0.509 | |||
3 | H | -0.089 | |||
4 | H | -0.089 |
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> | 18.626 |
---|---|
(<r2>)1/2 | 4.316 |