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 | -152.247781 |
Energy at 298.15K | |
HF Energy | -151.645692 |
Nuclear repulsion energy | 61.146100 |
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 | 3393 | 3393 | ||||
2 | A1 | 1758 | 1758 | ||||
3 | A1 | 1064 | 1064 | ||||
4 | A1 | 872 | 872 | ||||
5 | A2 | 584 | 584 | ||||
6 | B1 | 504 | 504 | ||||
7 | B2 | 3324 | 3324 | ||||
8 | B2 | 958 | 958 | ||||
9 | B2 | 188 | 188 |
A | B | C |
---|---|---|
1.10326 | 0.87547 | 0.48813 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.896 |
C2 | 0.000 | 0.637 | -0.465 |
C3 | 0.000 | -0.637 | -0.465 |
H4 | 0.000 | 1.656 | -0.796 |
H5 | 0.000 | -1.656 | -0.796 |
O1 | C2 | C3 | H4 | H5 | |
---|---|---|---|---|---|
O1 | 1.5031 | 1.5031 | 2.3674 | 2.3674 | C2 | 1.5031 | 1.2750 | 1.0707 | 2.3170 | C3 | 1.5031 | 1.2750 | 2.3170 | 1.0707 | H4 | 2.3674 | 1.0707 | 2.3170 | 3.3116 | H5 | 2.3674 | 2.3170 | 1.0707 | 3.3116 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 64.906 | O1 | C2 | H4 | 133.088 | |
O1 | C3 | C2 | 64.906 | O1 | C3 | H5 | 133.088 | |
C2 | O1 | C3 | 50.188 | C2 | C3 | H5 | 162.006 | |
C3 | C2 | H4 | 162.006 |