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 | -343.147253 |
Energy at 298.15K | -343.151703 |
HF Energy | -342.970077 |
Nuclear repulsion energy | 23.219918 |
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 | 2526 | 2450 | ||||
2 | A1 | 1866 | 1810 | ||||
3 | A1 | 1019 | 988 | ||||
4 | A1 | 942 | 913 | ||||
5 | A2 | 1224 | 1187 | ||||
6 | B1 | 2540 | 2463 | ||||
7 | B1 | 850 | 824 | ||||
8 | B2 | 1506 | 1460 | ||||
9 | B2 | 1155 | 1120 |
A | B | C |
---|---|---|
4.27548 | 2.73373 | 2.43293 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.080 |
H2 | 0.000 | 1.507 | 0.218 |
H3 | 0.000 | -1.507 | 0.218 |
H4 | 1.080 | 0.000 | -0.816 |
H5 | -1.080 | 0.000 | -0.816 |
P1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
P1 | 1.5132 | 1.5132 | 1.4035 | 1.4035 | H2 | 1.5132 | 3.0136 | 2.1232 | 2.1232 | H3 | 1.5132 | 3.0136 | 2.1232 | 2.1232 | H4 | 1.4035 | 2.1232 | 2.1232 | 2.1607 | H5 | 1.4035 | 2.1232 | 2.1232 | 2.1607 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | P1 | H3 | 169.479 | H2 | P1 | H4 | 93.355 | |
H2 | P1 | H5 | 93.355 | H3 | P1 | H4 | 93.355 | |
H3 | P1 | H5 | 93.355 | H4 | P1 | H5 | 100.663 |