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 | -1058.445965 |
Energy at 298.15K | |
HF Energy | -1058.445965 |
Nuclear repulsion energy | 200.660810 |
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' | 1206 | 1154 | 246.68 | 0.91 | 0.58 | 0.74 |
2 | A' | 612 | 586 | 10.01 | 14.13 | 0.08 | 0.14 |
3 | A' | 462 | 443 | 0.71 | 1.38 | 0.67 | 0.80 |
4 | A' | 282 | 270 | 0.01 | 3.82 | 0.61 | 0.76 |
5 | A" | 931 | 891 | 302.75 | 1.79 | 0.75 | 0.86 |
6 | A" | 384 | 368 | 0.37 | 2.38 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.25051 | 0.11145 | 0.07812 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.157 | 0.433 | 0.000 |
F2 | -0.697 | 1.437 | 0.000 |
Cl3 | 0.157 | -0.457 | 1.464 |
Cl4 | 0.157 | -0.457 | -1.464 |
C1 | F2 | Cl3 | Cl4 | |
---|---|---|---|---|
C1 | 1.3179 | 1.7129 | 1.7129 | F2 | 1.3179 | 2.5411 | 2.5411 | Cl3 | 1.7129 | 2.5411 | 2.9278 | Cl4 | 1.7129 | 2.5411 | 2.9278 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 113.308 | F2 | C1 | Cl4 | 113.308 | |
Cl3 | C1 | Cl4 | 117.437 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.161 | |||
2 | F | -0.111 | |||
3 | Cl | -0.025 | |||
4 | Cl | -0.025 |
x | y | z | Total | |
---|---|---|---|---|
0.085 | -0.343 | 0.000 | 0.354 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 3.544 | -0.312 | 0.000 |
y | -0.312 | 4.717 | 0.000 |
z | 0.000 | 0.000 | 7.309 |
<r2> | 126.721 |
---|---|
(<r2>)1/2 | 11.257 |