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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -944.307736 |
Energy at 298.15K | -944.308794 |
Nuclear repulsion energy | 111.188189 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2852 | 2574 | 103.72 | |||
2 | A1 | 769 | 694 | 53.34 | |||
3 | A1 | 311 | 281 | 2.20 | |||
4 | B1 | 849 | 766 | 36.91 | |||
5 | B2 | 1196 | 1079 | 260.23 | |||
6 | B2 | 944 | 852 | 263.96 |
A | B | C |
---|---|---|
1.56872 | 0.10450 | 0.09798 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.704 |
H2 | 0.000 | 0.000 | 1.879 |
Cl3 | 0.000 | 1.519 | -0.159 |
Cl4 | 0.000 | -1.519 | -0.159 |
B1 | H2 | Cl3 | Cl4 | |
---|---|---|---|---|
B1 | 1.1752 | 1.7465 | 1.7465 | H2 | 1.1752 | 2.5414 | 2.5414 | Cl3 | 1.7465 | 2.5414 | 3.0374 | Cl4 | 1.7465 | 2.5414 | 3.0374 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | Cl3 | 119.591 | H2 | B1 | Cl4 | 119.591 | |
Cl3 | B1 | Cl4 | 120.817 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | 0.300 | 0.575 | ||
2 | H | -0.009 | -0.135 | ||
3 | Cl | -0.146 | -0.220 | ||
4 | Cl | -0.146 | -0.220 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.954 | 0.954 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 2.427 | 0.000 | 0.000 |
y | 0.000 | 6.234 | 0.000 |
z | 0.000 | 0.000 | 3.924 |
<r2> | 105.291 |
---|---|
(<r2>)1/2 | 10.261 |