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 | -27.046692 |
Energy at 298.15K | -27.049531 |
HF Energy | -26.902357 |
Nuclear repulsion energy | 10.374639 |
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 | 2688 | 2588 | ||||
2 | A1 | 2205 | 2123 | ||||
3 | A1 | 1423 | 1370 | ||||
4 | A1 | 1031 | 992 | ||||
5 | A2 | 871 | 839 | ||||
6 | B1 | 2813 | 2708 | ||||
7 | B1 | 1084 | 1044 | ||||
8 | B2 | 2076 | 1999 | ||||
9 | B2 | 751 | 723 |
A | B | C |
---|---|---|
5.92363 | 4.52826 | 3.06444 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.151 |
H2 | 0.000 | 0.515 | -1.029 |
H3 | 0.000 | -0.515 | -1.029 |
H4 | -1.071 | 0.000 | 0.652 |
H5 | 1.071 | 0.000 | 0.652 |
B1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
B1 | 1.2876 | 1.2876 | 1.1823 | 1.1823 | H2 | 1.2876 | 1.0292 | 2.0587 | 2.0587 | H3 | 1.2876 | 1.0292 | 2.0587 | 2.0587 | H4 | 1.1823 | 2.0587 | 2.0587 | 2.1420 | H5 | 1.1823 | 2.0587 | 2.0587 | 2.1420 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | H3 | 47.113 | H2 | B1 | H4 | 112.849 | |
H2 | B1 | H5 | 112.849 | H3 | B1 | H4 | 112.849 | |
H3 | B1 | H5 | 112.849 | H4 | B1 | H5 | 129.875 |