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 | -597.978906 |
Energy at 298.15K | |
HF Energy | -597.397379 |
Nuclear repulsion energy | 93.773318 |
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 | 3232 | 3232 | ||||
2 | A | 1330 | 1330 | ||||
3 | A | 1203 | 1203 | ||||
4 | A | 879 | 879 | ||||
5 | A | 759 | 759 | ||||
6 | A | 416 | 416 |
A | B | C |
---|---|---|
1.95826 | 0.19706 | 0.18021 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.537 | 0.545 | -0.130 |
H2 | 0.714 | 1.496 | 0.350 |
F3 | 1.518 | -0.338 | 0.027 |
Cl4 | -1.035 | -0.102 | 0.011 |
C1 | H2 | F3 | Cl4 | |
---|---|---|---|---|
C1 | 1.0801 | 1.3290 | 1.7057 | H2 | 1.0801 | 2.0286 | 2.3932 | F3 | 1.3290 | 2.0286 | 2.5639 | Cl4 | 1.7057 | 2.3932 | 2.5639 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 114.315 | H2 | C1 | Cl4 | 116.628 | |
F3 | C1 | Cl4 | 114.753 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.208 | |||
2 | H | 0.124 | |||
3 | F | -0.220 | |||
4 | Cl | -0.112 |
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> | 61.253 |
---|---|
(<r2>)1/2 | 7.826 |