Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -597.977734 |
Energy at 298.15K | |
HF Energy | -597.397440 |
Nuclear repulsion energy | 93.946738 |
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 | 3241 | 3241 | ||||
2 | A | 1334 | 1334 | ||||
3 | A | 1193 | 1193 | ||||
4 | A | 881 | 881 | ||||
5 | A | 753 | 753 | ||||
6 | A | 417 | 417 |
A | B | C |
---|---|---|
1.96074 | 0.19797 | 0.18097 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.531 | 0.545 | -0.129 |
H2 | 0.712 | 1.497 | 0.347 |
F3 | 1.516 | -0.337 | 0.026 |
Cl4 | -1.032 | -0.102 | 0.011 |
C1 | H2 | F3 | Cl4 | |
---|---|---|---|---|
C1 | 1.0793 | 1.3312 | 1.6979 | H2 | 1.0793 | 2.0281 | 2.3900 | F3 | 1.3312 | 2.0281 | 2.5592 | Cl4 | 1.6979 | 2.3900 | 2.5592 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 114.163 | H2 | C1 | Cl4 | 117.009 | |
F3 | C1 | Cl4 | 114.780 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.220 | |||
2 | H | 0.086 | |||
3 | F | -0.241 | |||
4 | Cl | -0.065 |
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> | 61.080 |
---|---|
(<r2>)1/2 | 7.815 |