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 | -945.558848 |
Energy at 298.15K | -945.559853 |
HF Energy | -945.447234 |
Nuclear repulsion energy | 111.277063 |
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 | 2775 | 2634 | 82.82 | |||
2 | A1 | 749 | 711 | 35.85 | |||
3 | A1 | 300 | 285 | 1.24 | |||
4 | B1 | 801 | 761 | 18.25 | |||
5 | B2 | 1138 | 1081 | 228.63 | |||
6 | B2 | 921 | 874 | 224.21 |
A | B | C |
---|---|---|
1.57884 | 0.10459 | 0.09809 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.699 |
H2 | 0.000 | 0.000 | 1.882 |
Cl3 | 0.000 | 1.518 | -0.158 |
Cl4 | 0.000 | -1.518 | -0.158 |
B1 | H2 | Cl3 | Cl4 | |
---|---|---|---|---|
B1 | 1.1832 | 1.7435 | 1.7435 | H2 | 1.1832 | 2.5434 | 2.5434 | Cl3 | 1.7435 | 2.5434 | 3.0362 | Cl4 | 1.7435 | 2.5434 | 3.0362 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | Cl3 | 119.457 | H2 | B1 | Cl4 | 119.457 | |
Cl3 | B1 | Cl4 | 121.087 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | 0.154 | |||
2 | H | 0.045 | |||
3 | Cl | -0.099 | |||
4 | Cl | -0.099 |
x | y | z | |
---|---|---|---|
x | 2.483 | 0.000 | 0.000 |
y | 0.000 | 6.946 | 0.000 |
z | 0.000 | 0.000 | 4.072 |
<r2> | 104.912 |
---|---|
(<r2>)1/2 | 10.243 |