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 | -27.031272 |
Energy at 298.15K | -27.034122 |
HF Energy | -26.893031 |
Nuclear repulsion energy | 10.418931 |
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 | 2720 | 2580 | ||||
2 | A1 | 2239 | 2124 | ||||
3 | A1 | 1440 | 1366 | ||||
4 | A1 | 1055 | 1001 | ||||
5 | A2 | 885 | 839 | ||||
6 | B1 | 2843 | 2697 | ||||
7 | B1 | 1099 | 1042 | ||||
8 | B2 | 2102 | 1994 | ||||
9 | B2 | 768 | 728 |
A | B | C |
---|---|---|
5.95321 | 4.57490 | 3.09943 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.147 |
H2 | 0.000 | 0.517 | -1.021 |
H3 | 0.000 | -0.517 | -1.021 |
H4 | -1.067 | 0.000 | 0.652 |
H5 | 1.067 | 0.000 | 0.652 |
B1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
B1 | 1.2776 | 1.2776 | 1.1800 | 1.1800 | H2 | 1.2776 | 1.0340 | 2.0504 | 2.0504 | H3 | 1.2776 | 1.0340 | 2.0504 | 2.0504 | H4 | 1.1800 | 2.0504 | 2.0504 | 2.1331 | H5 | 1.1800 | 2.0504 | 2.0504 | 2.1331 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | H3 | 47.742 | H2 | B1 | H4 | 113.031 | |
H2 | B1 | H5 | 113.031 | H3 | B1 | H4 | 113.031 | |
H3 | B1 | H5 | 113.031 | H4 | B1 | H5 | 129.341 |