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 | -27.002546 |
Energy at 298.15K | -27.005328 |
HF Energy | -26.884075 |
Nuclear repulsion energy | 10.323822 |
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 | 2674 | 2674 | ||||
2 | A1 | 2159 | 2159 | ||||
3 | A1 | 1286 | 1286 | ||||
4 | A1 | 877 | 877 | ||||
5 | A2 | 808 | 808 | ||||
6 | B1 | 2792 | 2792 | ||||
7 | B1 | 1091 | 1091 | ||||
8 | B2 | 2031 | 2031 | ||||
9 | B2 | 783 | 783 |
A | B | C |
---|---|---|
5.73602 | 4.49400 | 3.11314 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.139 |
H2 | 0.000 | 0.562 | -1.011 |
H3 | 0.000 | -0.562 | -1.011 |
H4 | -1.069 | 0.000 | 0.663 |
H5 | 1.069 | 0.000 | 0.663 |
B1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
B1 | 1.2804 | 1.2804 | 1.1899 | 1.1899 | H2 | 1.2804 | 1.1248 | 2.0640 | 2.0640 | H3 | 1.2804 | 1.1248 | 2.0640 | 2.0640 | H4 | 1.1899 | 2.0640 | 2.0640 | 2.1371 | H5 | 1.1899 | 2.0640 | 2.0640 | 2.1371 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | H3 | 52.110 | H2 | B1 | H4 | 113.288 | |
H2 | B1 | H5 | 113.288 | H3 | B1 | H4 | 113.288 | |
H3 | B1 | H5 | 113.288 | H4 | B1 | H5 | 127.783 |