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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -152.275861 |
Energy at 298.15K | |
HF Energy | -151.642603 |
Nuclear repulsion energy | 61.410246 |
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 | 3426 | 3282 | ||||
2 | A1 | 1775 | 1701 | ||||
3 | A1 | 1084 | 1039 | ||||
4 | A1 | 885 | 848 | ||||
5 | A2 | 567 | 543 | ||||
6 | B1 | 498 | 477 | ||||
7 | B2 | 3341 | 3201 | ||||
8 | B2 | 965 | 924 | ||||
9 | B2 | 143 | 137 |
A | B | C |
---|---|---|
1.11267 | 0.88310 | 0.49234 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.892 |
C2 | 0.000 | 0.635 | -0.462 |
C3 | 0.000 | -0.635 | -0.462 |
H4 | 0.000 | 1.647 | -0.795 |
H5 | 0.000 | -1.647 | -0.795 |
O1 | C2 | C3 | H4 | H5 | |
---|---|---|---|---|---|
O1 | 1.4965 | 1.4965 | 2.3579 | 2.3579 | C2 | 1.4965 | 1.2705 | 1.0648 | 2.3061 | C3 | 1.4965 | 1.2705 | 2.3061 | 1.0648 | H4 | 2.3579 | 1.0648 | 2.3061 | 3.2936 | H5 | 2.3579 | 2.3061 | 1.0648 | 3.2936 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 64.882 | O1 | C2 | H4 | 133.315 | |
O1 | C3 | C2 | 64.882 | O1 | C3 | H5 | 133.315 | |
C2 | O1 | C3 | 50.235 | C2 | C3 | H5 | 161.803 | |
C3 | C2 | H4 | 161.803 |