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 | -152.132219 |
Energy at 298.15K | |
HF Energy | -151.619328 |
Nuclear repulsion energy | 60.957604 |
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 | 3407 | 3407 | ||||
2 | A1 | 1743 | 1743 | ||||
3 | A1 | 1076 | 1076 | ||||
4 | A1 | 873 | 873 | ||||
5 | A2 | 501 | 501 | ||||
6 | B1 | 475 | 475 | ||||
7 | B2 | 3339 | 3339 | ||||
8 | B2 | 937 | 937 | ||||
9 | B2 | 168i | 168i |
A | B | C |
---|---|---|
1.09237 | 0.87331 | 0.48532 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.897 |
C2 | 0.000 | 0.641 | -0.466 |
C3 | 0.000 | -0.641 | -0.466 |
H4 | 0.000 | 1.663 | -0.794 |
H5 | 0.000 | -1.663 | -0.794 |
O1 | C2 | C3 | H4 | H5 | |
---|---|---|---|---|---|
O1 | 1.5064 | 1.5064 | 2.3721 | 2.3721 | C2 | 1.5064 | 1.2817 | 1.0737 | 2.3273 | C3 | 1.5064 | 1.2817 | 2.3273 | 1.0737 | H4 | 2.3721 | 1.0737 | 2.3273 | 3.3265 | H5 | 2.3721 | 2.3273 | 1.0737 | 3.3265 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 64.824 | O1 | C2 | H4 | 132.959 | |
O1 | C3 | C2 | 64.824 | O1 | C3 | H5 | 132.959 | |
C2 | O1 | C3 | 50.351 | C2 | C3 | H5 | 162.216 | |
C3 | C2 | H4 | 162.216 |