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 | 2B2 |
hartrees | |
---|---|
Energy at 0K | -26.984499 |
Energy at 298.15K | -26.987272 |
HF Energy | -26.887859 |
Nuclear repulsion energy | 10.334120 |
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 | 2664 | 2664 | ||||
2 | A1 | 2171 | 2171 | ||||
3 | A1 | 1291 | 1291 | ||||
4 | A1 | 846 | 846 | ||||
5 | A2 | 820 | 820 | ||||
6 | B1 | 2787 | 2787 | ||||
7 | B1 | 1075 | 1075 | ||||
8 | B2 | 2023 | 2023 | ||||
9 | B2 | 760 | 760 |
A | B | C |
---|---|---|
5.77850 | 4.50049 | 3.10031 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.144 |
H2 | 0.000 | 0.551 | -1.017 |
H3 | 0.000 | -0.551 | -1.017 |
H4 | -1.069 | 0.000 | 0.656 |
H5 | 1.069 | 0.000 | 0.656 |
B1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
B1 | 1.2854 | 1.2854 | 1.1856 | 1.1856 | H2 | 1.2854 | 1.1028 | 2.0610 | 2.0610 | H3 | 1.2854 | 1.1028 | 2.0610 | 2.0610 | H4 | 1.1856 | 2.0610 | 2.0610 | 2.1385 | H5 | 1.1856 | 2.0610 | 2.0610 | 2.1385 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | H3 | 50.802 | H2 | B1 | H4 | 112.972 | |
H2 | B1 | H5 | 112.972 | H3 | B1 | H4 | 112.972 | |
H3 | B1 | H5 | 112.972 | H4 | B1 | H5 | 128.804 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | -0.419 | |||
2 | H | 0.134 | |||
3 | H | 0.134 | |||
4 | H | 0.075 | |||
5 | H | 0.075 |
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> | 12.026 |
---|---|
(<r2>)1/2 | 3.468 |