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 | 2A1 |
hartrees | |
---|---|
Energy at 0K | -343.360608 |
Energy at 298.15K | -343.365036 |
HF Energy | -342.981428 |
Nuclear repulsion energy | 23.235918 |
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 | 2485 | 2485 | ||||
2 | A1 | 1818 | 1818 | ||||
3 | A1 | 1009 | 1009 | ||||
4 | A1 | 907 | 907 | ||||
5 | A2 | 1202 | 1202 | ||||
6 | B1 | 2498 | 2498 | ||||
7 | B1 | 837 | 837 | ||||
8 | B2 | 1478 | 1478 | ||||
9 | B2 | 1122 | 1122 |
A | B | C |
---|---|---|
4.29676 | 2.72838 | 2.43865 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.082 |
H2 | 0.000 | 1.508 | 0.204 |
H3 | 0.000 | -1.508 | 0.204 |
H4 | 1.075 | 0.000 | -0.819 |
H5 | -1.075 | 0.000 | -0.819 |
P1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
P1 | 1.5130 | 1.5130 | 1.4023 | 1.4023 | H2 | 1.5130 | 3.0161 | 2.1155 | 2.1155 | H3 | 1.5130 | 3.0161 | 2.1155 | 2.1155 | H4 | 1.4023 | 2.1155 | 2.1155 | 2.1497 | H5 | 1.4023 | 2.1155 | 2.1155 | 2.1497 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | P1 | H3 | 170.749 | H2 | P1 | H4 | 92.969 | |
H2 | P1 | H5 | 92.969 | H3 | P1 | H4 | 92.969 | |
H3 | P1 | H5 | 92.969 | H4 | P1 | H5 | 100.079 |