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 | -1058.367425 |
Energy at 298.15K | |
HF Energy | -1058.367425 |
Nuclear repulsion energy | 199.611041 |
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' | 1215 | 1167 | 266.62 | 0.91 | 0.37 | 0.55 |
2 | A' | 620 | 596 | 12.92 | 15.10 | 0.08 | 0.14 |
3 | A' | 465 | 447 | 0.95 | 2.16 | 0.66 | 0.80 |
4 | A' | 284 | 273 | 0.02 | 5.21 | 0.63 | 0.77 |
5 | A" | 928 | 892 | 327.01 | 1.92 | 0.75 | 0.86 |
6 | A" | 383 | 368 | 0.20 | 2.82 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.24847 | 0.11019 | 0.07737 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.161 | 0.442 | 0.000 |
F2 | -0.714 | 1.434 | 0.000 |
Cl3 | 0.161 | -0.458 | 1.472 |
Cl4 | 0.161 | -0.458 | -1.472 |
C1 | F2 | Cl3 | Cl4 | |
---|---|---|---|---|
C1 | 1.3222 | 1.7251 | 1.7251 | F2 | 1.3222 | 2.5513 | 2.5513 | Cl3 | 1.7251 | 2.5513 | 2.9437 | Cl4 | 1.7251 | 2.5513 | 2.9437 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 113.033 | F2 | C1 | Cl4 | 113.033 | |
Cl3 | C1 | Cl4 | 117.123 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.091 | |||
2 | F | -0.112 | |||
3 | Cl | 0.011 | |||
4 | Cl | 0.011 |
x | y | z | Total | |
---|---|---|---|---|
0.034 | -0.307 | 0.000 | 0.309 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 2.550 | -0.352 | 0.000 |
y | -0.352 | 3.885 | 0.000 |
z | 0.000 | 0.000 | 6.543 |
<r2> | 127.728 |
---|---|
(<r2>)1/2 | 11.302 |