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 | -138.958150 |
Energy at 298.15K | -138.959440 |
HF Energy | -138.860457 |
Nuclear repulsion energy | 31.921556 |
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' | 3196 | 3044 | 13.29 | |||
2 | A' | 1488 | 1417 | 6.77 | |||
3 | A' | 1163 | 1108 | 131.86 | |||
4 | A' | 641 | 610 | 44.65 | |||
5 | A" | 3358 | 3198 | 8.01 | |||
6 | A" | 1183 | 1127 | 7.59 |
A | B | C |
---|---|---|
8.72152 | 1.01310 | 0.91701 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.029 | 0.665 | 0.000 |
F2 | -0.029 | -0.689 | 0.000 |
H3 | 0.219 | 1.104 | 0.955 |
H4 | 0.219 | 1.104 | -0.955 |
C1 | F2 | H3 | H4 | |
---|---|---|---|---|
C1 | 1.3536 | 1.0800 | 1.0800 | F2 | 1.3536 | 2.0465 | 2.0465 | H3 | 1.0800 | 2.0465 | 1.9099 | H4 | 1.0800 | 2.0465 | 1.9099 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | H3 | 114.003 | F2 | C1 | H4 | 114.003 | |
H3 | C1 | H4 | 124.312 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.011 | |||
2 | F | -0.294 | |||
3 | H | 0.141 | |||
4 | H | 0.141 |
x | y | z | |
---|---|---|---|
x | 1.708 | 0.064 | 0.000 |
y | 0.064 | 2.223 | 0.000 |
z | 0.000 | 0.000 | 1.927 |
<r2> | 18.530 |
---|---|
(<r2>)1/2 | 4.305 |