Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -343.101884 |
Energy at 298.15K | -343.106255 |
HF Energy | -342.957471 |
Nuclear repulsion energy | 22.839834 |
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 | 2403 | 2313 | ||||
2 | A1 | 1659 | 1597 | ||||
3 | A1 | 1019 | 981 | ||||
4 | A1 | 883 | 850 | ||||
5 | A2 | 1181 | 1136 | ||||
6 | B1 | 2418 | 2327 | ||||
7 | B1 | 795 | 765 | ||||
8 | B2 | 1205 | 1160 | ||||
9 | B2 | 1011 | 973 |
A | B | C |
---|---|---|
4.21752 | 2.59573 | 2.35508 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.083 |
H2 | 0.000 | 1.548 | 0.212 |
H3 | 0.000 | -1.548 | 0.212 |
H4 | 1.075 | 0.000 | -0.837 |
H5 | -1.075 | 0.000 | -0.837 |
P1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
P1 | 1.5529 | 1.5529 | 1.4151 | 1.4151 | H2 | 1.5529 | 3.0952 | 2.1566 | 2.1566 | H3 | 1.5529 | 3.0952 | 2.1566 | 2.1566 | H4 | 1.4151 | 2.1566 | 2.1566 | 2.1505 | H5 | 1.4151 | 2.1566 | 2.1566 | 2.1505 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | P1 | H3 | 170.495 | H2 | P1 | H4 | 93.088 | |
H2 | P1 | H5 | 93.088 | H3 | P1 | H4 | 93.088 | |
H3 | P1 | H5 | 93.088 | H4 | P1 | H5 | 98.897 |