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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -597.472352 |
Energy at 298.15K | |
HF Energy | -597.230304 |
Nuclear repulsion energy | 89.299635 |
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 | 3261 | 3261 | ||||
2 | A | 1317 | 1317 | ||||
3 | A | 1102 | 1102 | ||||
4 | A | 868 | 868 | ||||
5 | A | 714 | 714 | ||||
6 | A | 369 | 369 |
A | B | C |
---|---|---|
1.77210 | 0.17850 | 0.16328 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.575 | 0.583 | -0.138 |
H2 | 0.746 | 1.516 | 0.389 |
F3 | 1.591 | -0.357 | 0.027 |
Cl4 | -1.089 | -0.106 | 0.011 |
C1 | H2 | F3 | Cl4 | |
---|---|---|---|---|
C1 | 1.0856 | 1.3936 | 1.8067 | H2 | 1.0856 | 2.0862 | 2.4785 | F3 | 1.3936 | 2.0862 | 2.6913 | Cl4 | 1.8067 | 2.4785 | 2.6913 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 114.017 | H2 | C1 | Cl4 | 115.682 | |
F3 | C1 | Cl4 | 113.857 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.153 | |||
2 | H | 0.223 | |||
3 | F | -0.396 | |||
4 | Cl | 0.020 |
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> | 66.510 |
---|---|
(<r2>)1/2 | 8.155 |