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 | -235.979242 |
Energy at 298.15K | -235.980523 |
HF Energy | -235.979242 |
Nuclear repulsion energy | 69.310459 |
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' | 3381 | 3066 | 29.10 | 67.29 | 0.23 | 0.38 |
2 | A' | 1229 | 1115 | 99.74 | 5.38 | 0.13 | 0.23 |
3 | A' | 1076 | 976 | 14.66 | 5.58 | 0.61 | 0.75 |
4 | A' | 549 | 498 | 12.96 | 1.50 | 0.74 | 0.85 |
5 | A" | 1509 | 1369 | 89.67 | 4.34 | 0.75 | 0.86 |
6 | A" | 1324 | 1201 | 135.84 | 6.95 | 0.75 | 0.86 |
A | B | C |
---|---|---|
2.23575 | 0.35397 | 0.30958 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.028 | 0.510 | 0.000 |
H2 | -0.678 | 1.313 | 0.000 |
F3 | 0.028 | -0.243 | 1.115 |
F4 | 0.028 | -0.243 | -1.115 |
C1 | H2 | F3 | F4 | |
---|---|---|---|---|
C1 | 1.0693 | 1.3460 | 1.3460 | H2 | 1.0693 | 2.0407 | 2.0407 | F3 | 1.3460 | 2.0407 | 2.2307 | F4 | 1.3460 | 2.0407 | 2.2307 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 114.845 | H2 | C1 | F4 | 114.845 | |
F3 | C1 | F4 | 111.914 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.561 | |||
2 | H | 0.213 | |||
3 | F | -0.387 | |||
4 | F | -0.387 |
x | y | z | Total | |
---|---|---|---|---|
-0.643 | 1.883 | 0.000 | 1.990 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
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> | 37.076 |
---|---|
(<r2>)1/2 | 6.089 |