| |
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 | -340.520118 |
| Energy at 298.15K | |
| HF Energy | -339.369334 |
| Nuclear repulsion energy | 229.240940 |
| 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 | 3351 | 3351 | ||||
| 2 | A1 | 1949 | 1949 | ||||
| 3 | A1 | 1673 | 1673 | ||||
| 4 | A1 | 1204 | 1204 | ||||
| 5 | A1 | 1126 | 1126 | ||||
| 6 | A1 | 906 | 906 | ||||
| 7 | A1 | 744 | 744 | ||||
| 8 | A2 | 782 | 782 | ||||
| 9 | A2 | 566 | 566 | ||||
| 10 | B1 | 795 | 795 | ||||
| 11 | B1 | 718 | 718 | ||||
| 12 | B1 | 238 | 238 | ||||
| 13 | B2 | 3324 | 3324 | ||||
| 14 | B2 | 1377 | 1377 | ||||
| 15 | B2 | 1108 | 1108 | ||||
| 16 | B2 | 1074 | 1074 | ||||
| 17 | B2 | 903 | 903 | ||||
| 18 | B2 | 528 | 528 |
| A | B | C |
|---|---|---|
| 0.31089 | 0.13991 | 0.09649 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.781 |
| O2 | 0.000 | 0.000 | 1.970 |
| O3 | 0.000 | 1.111 | -0.018 |
| O4 | 0.000 | -1.111 | -0.018 |
| C5 | 0.000 | 0.667 | -1.329 |
| C6 | 0.000 | -0.667 | -1.329 |
| H7 | 0.000 | 1.414 | -2.103 |
| H8 | 0.000 | -1.414 | -2.103 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1886 | 1.3690 | 1.3690 | 2.2131 | 2.2131 | 3.2121 | 3.2121 | O2 | 1.1886 | 2.2775 | 2.2775 | 3.3655 | 3.3655 | 4.3113 | 4.3113 | O3 | 1.3690 | 2.2775 | 2.2227 | 1.3839 | 2.2094 | 2.1068 | 3.2745 | O4 | 1.3690 | 2.2775 | 2.2227 | 2.2094 | 1.3839 | 3.2745 | 2.1068 | C5 | 2.2131 | 3.3655 | 1.3839 | 2.2094 | 1.3345 | 1.0754 | 2.2202 | C6 | 2.2131 | 3.3655 | 2.2094 | 1.3839 | 1.3345 | 2.2202 | 1.0754 | H7 | 3.2121 | 4.3113 | 2.1068 | 3.2745 | 1.0754 | 2.2202 | 2.8271 | H8 | 3.2121 | 4.3113 | 3.2745 | 2.1068 | 2.2202 | 1.0754 | 2.8271 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.009 | C1 | O4 | C6 | 107.009 | |
| O2 | C1 | O3 | 125.725 | O2 | C1 | O4 | 125.725 | |
| O3 | C1 | O4 | 108.550 | O3 | C5 | C6 | 108.716 | |
| O3 | C5 | H7 | 117.339 | O4 | C6 | C5 | 108.716 | |
| O4 | C6 | H8 | 117.339 | C5 | C6 | H8 | 133.945 | |
| C6 | C5 | H7 | 133.945 |