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 | -1058.283590 |
Energy at 298.15K | |
HF Energy | -1058.283590 |
Nuclear repulsion energy | 200.733035 |
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' | 1223 | 1223 | 242.61 | 1.08 | 0.63 | 0.77 |
2 | A' | 616 | 616 | 9.36 | 13.33 | 0.07 | 0.13 |
3 | A' | 457 | 457 | 1.17 | 1.07 | 0.73 | 0.85 |
4 | A' | 283 | 283 | 0.01 | 3.38 | 0.62 | 0.77 |
5 | A" | 948 | 948 | 290.41 | 1.75 | 0.75 | 0.86 |
6 | A" | 389 | 389 | 0.91 | 2.21 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.25070 | 0.11151 | 0.07815 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.156 | 0.429 | 0.000 |
F2 | -0.694 | 1.439 | 0.000 |
Cl3 | 0.156 | -0.457 | 1.464 |
Cl4 | 0.156 | -0.457 | -1.464 |
C1 | F2 | Cl3 | Cl4 | |
---|---|---|---|---|
C1 | 1.3197 | 1.7106 | 1.7106 | F2 | 1.3197 | 2.5409 | 2.5409 | Cl3 | 1.7106 | 2.5409 | 2.9272 | Cl4 | 1.7106 | 2.5409 | 2.9272 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 113.336 | F2 | C1 | Cl4 | 113.336 | |
Cl3 | C1 | Cl4 | 117.649 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.154 | |||
2 | F | -0.133 | |||
3 | Cl | -0.011 | |||
4 | Cl | -0.011 |
x | y | z | Total | |
---|---|---|---|---|
0.170 | -0.420 | 0.000 | 0.453 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 3.858 | -0.264 | 0.000 |
y | -0.264 | 4.845 | 0.000 |
z | 0.000 | 0.000 | 7.272 |
<r2> | 126.875 |
---|---|
(<r2>)1/2 | 11.264 |