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 |
---|
hartrees | |
---|---|
Energy at 0K | |
Energy at 298.15K | 0.033118 |
HF Energy | 0.033118 |
Nuclear repulsion energy | 53.229396 |
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' | 1833 | 1947 | 678.28 | |||
2 | A' | 691 | 734 | 301.95 | |||
3 | A' | 489 | 520 | 23.81 |
A | B | C |
---|---|---|
3.41835 | 0.21416 | 0.20153 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.533 | -0.848 | 0.000 |
N2 | 0.000 | 0.842 | 0.000 |
O3 | 1.133 | 1.065 | 0.000 |
Cl1 | N2 | O3 | |
---|---|---|---|
Cl1 | 1.7715 | 2.5366 | N2 | 1.7715 | 1.1546 | O3 | 2.5366 | 1.1546 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | N2 | O3 | 118.681 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | -0.192 | |||
2 | N | 0.257 | |||
3 | O | -0.065 |
x | y | z | Total | |
---|---|---|---|---|
0.971 | 1.182 | 0.000 | 1.530 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.015 | 3.092 | 0.000 |
y | 3.092 | 5.719 | 0.000 |
z | 0.000 | 0.000 | 0.677 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |