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 | -152.076507 |
Energy at 298.15K | |
HF Energy | -151.589733 |
Nuclear repulsion energy | 60.466548 |
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 | 3394 | 3235 | ||||
2 | A1 | 1744 | 1662 | ||||
3 | A1 | 1059 | 1009 | ||||
4 | A1 | 845 | 805 | ||||
5 | A2 | 495 | 472 | ||||
6 | B1 | 453 | 432 | ||||
7 | B2 | 3330 | 3174 | ||||
8 | B2 | 919 | 876 | ||||
9 | B2 | 244i | 233i |
A | B | C |
---|---|---|
1.07249 | 0.86136 | 0.47770 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.904 |
C2 | 0.000 | 0.647 | -0.468 |
C3 | 0.000 | -0.647 | -0.468 |
H4 | 0.000 | 1.677 | -0.809 |
H5 | 0.000 | -1.677 | -0.809 |
O1 | C2 | C3 | H4 | H5 | |
---|---|---|---|---|---|
O1 | 1.5164 | 1.5164 | 2.3972 | 2.3972 | C2 | 1.5164 | 1.2942 | 1.0851 | 2.3491 | C3 | 1.5164 | 1.2942 | 2.3491 | 1.0851 | H4 | 2.3972 | 1.0851 | 2.3491 | 3.3541 | H5 | 2.3972 | 2.3491 | 1.0851 | 3.3541 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 64.739 | O1 | C2 | H4 | 133.611 | |
O1 | C3 | C2 | 64.739 | O1 | C3 | H5 | 133.611 | |
C2 | O1 | C3 | 50.521 | C2 | C3 | H5 | 161.650 | |
C3 | C2 | H4 | 161.650 |