Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -37.096112 |
Energy at 298.15K | -37.096118 |
HF Energy | -36.798508 |
Nuclear repulsion energy | 29.181042 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 1284 | 1186 | 0.00 | |||
2 | Σu | 2212 | 2044 | 879.60 | |||
3 | Πu | 605 | 559 | 36.43 | |||
3 | Πu | 605 | 559 | 36.43 |
B |
---|
0.36787 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 0.000 | 1.197 |
O3 | 0.000 | 0.000 | -1.197 |
C1 | O2 | O3 | |
---|---|---|---|
C1 | 1.1969 | 1.1969 | O2 | 1.1969 | 2.3937 | O3 | 1.1969 | 2.3937 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | C1 | O3 | 180.000 |