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 | -343.142404 |
Energy at 298.15K | -343.146813 |
HF Energy | -342.961718 |
Nuclear repulsion energy | 22.833773 |
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 | 2465 | 2465 | ||||
2 | A1 | 1791 | 1791 | ||||
3 | A1 | 1007 | 1007 | ||||
4 | A1 | 902 | 902 | ||||
5 | A2 | 1173 | 1173 | ||||
6 | B1 | 2482 | 2482 | ||||
7 | B1 | 819 | 819 | ||||
8 | B2 | 1328 | 1328 | ||||
9 | B2 | 1095 | 1095 |
A | B | C |
---|---|---|
4.19183 | 2.60687 | 2.35826 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.085 |
H2 | 0.000 | 1.543 | 0.198 |
H3 | 0.000 | -1.543 | 0.198 |
H4 | 1.080 | 0.000 | -0.839 |
H5 | -1.080 | 0.000 | -0.839 |
P1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
P1 | 1.5468 | 1.5468 | 1.4214 | 1.4214 | H2 | 1.5468 | 3.0853 | 2.1497 | 2.1497 | H3 | 1.5468 | 3.0853 | 2.1497 | 2.1497 | H4 | 1.4214 | 2.1497 | 2.1497 | 2.1603 | H5 | 1.4214 | 2.1497 | 2.1497 | 2.1603 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | P1 | H3 | 171.635 | H2 | P1 | H4 | 92.717 | |
H2 | P1 | H5 | 92.717 | H3 | P1 | H4 | 92.717 | |
H3 | P1 | H5 | 92.717 | H4 | P1 | H5 | 98.914 |