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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 | -337.971639 |
| Energy at 298.15K | |
| HF Energy | -337.429977 |
| Nuclear repulsion energy | 225.498949 |
| 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 | 3444 | 3218 | 0.88 | |||
| 2 | A1 | 1986 | 1856 | 530.36 | |||
| 3 | A1 | 1723 | 1610 | 0.08 | |||
| 4 | A1 | 1228 | 1147 | 60.40 | |||
| 5 | A1 | 1113 | 1040 | 105.97 | |||
| 6 | A1 | 882 | 824 | 28.23 | |||
| 7 | A1 | 756 | 706 | 4.79 | |||
| 8 | A2 | 927 | 866 | 0.00 | |||
| 9 | A2 | 575 | 538 | 0.00 | |||
| 10 | B1 | 822 | 768 | 16.91 | |||
| 11 | B1 | 764 | 714 | 109.24 | |||
| 12 | B1 | 236 | 220 | 4.02 | |||
| 13 | B2 | 3412 | 3188 | 8.95 | |||
| 14 | B2 | 1404 | 1312 | 7.74 | |||
| 15 | B2 | 1074 | 1004 | 111.10 | |||
| 16 | B2 | 1026 | 958 | 45.07 | |||
| 17 | B2 | 911 | 851 | 0.26 | |||
| 18 | B2 | 535 | 500 | 0.00 |
| A | B | C |
|---|---|---|
| 0.30600 | 0.13368 | 0.09303 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.814 |
| O2 | 0.000 | 0.000 | 2.009 |
| O3 | 0.000 | 1.127 | -0.020 |
| O4 | 0.000 | -1.127 | -0.020 |
| C5 | 0.000 | 0.663 | -1.363 |
| C6 | 0.000 | -0.663 | -1.363 |
| H7 | 0.000 | 1.399 | -2.137 |
| H8 | 0.000 | -1.399 | -2.137 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1948 | 1.4016 | 1.4016 | 2.2758 | 2.2758 | 3.2659 | 3.2659 | O2 | 1.1948 | 2.3204 | 2.3204 | 3.4365 | 3.4365 | 4.3756 | 4.3756 | O3 | 1.4016 | 2.3204 | 2.2534 | 1.4215 | 2.2375 | 2.1349 | 3.2958 | O4 | 1.4016 | 2.3204 | 2.2534 | 2.2375 | 1.4215 | 3.2958 | 2.1349 | C5 | 2.2758 | 3.4365 | 1.4215 | 2.2375 | 1.3251 | 1.0682 | 2.2019 | C6 | 2.2758 | 3.4365 | 2.2375 | 1.4215 | 1.3251 | 2.2019 | 1.0682 | H7 | 3.2659 | 4.3756 | 2.1349 | 3.2958 | 1.0682 | 2.2019 | 2.7978 | H8 | 3.2659 | 4.3756 | 3.2958 | 2.1349 | 2.2019 | 1.0682 | 2.7978 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.440 | C1 | O4 | C6 | 107.440 | |
| O2 | C1 | O3 | 126.500 | O2 | C1 | O4 | 126.500 | |
| O3 | C1 | O4 | 107.000 | O3 | C5 | C6 | 109.060 | |
| O3 | C5 | H7 | 117.364 | O4 | C6 | C5 | 109.060 | |
| O4 | C6 | H8 | 117.364 | C5 | C6 | H8 | 133.576 | |
| C6 | C5 | H7 | 133.576 |