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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 | -340.439336 |
| Energy at 298.15K | |
| HF Energy | -339.412741 |
| Nuclear repulsion energy | 228.558534 |
| 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 | 3308 | 3185 | ||||
| 2 | A1 | 1930 | 1859 | ||||
| 3 | A1 | 1659 | 1598 | ||||
| 4 | A1 | 1195 | 1150 | ||||
| 5 | A1 | 1120 | 1078 | ||||
| 6 | A1 | 892 | 858 | ||||
| 7 | A1 | 737 | 710 | ||||
| 8 | A2 | 748 | 721 | ||||
| 9 | A2 | 550 | 530 | ||||
| 10 | B1 | 773 | 744 | ||||
| 11 | B1 | 692 | 666 | ||||
| 12 | B1 | 230 | 222 | ||||
| 13 | B2 | 3283 | 3161 | ||||
| 14 | B2 | 1369 | 1318 | ||||
| 15 | B2 | 1102 | 1061 | ||||
| 16 | B2 | 1057 | 1017 | ||||
| 17 | B2 | 900 | 866 | ||||
| 18 | B2 | 527 | 508 |
| A | B | C |
|---|---|---|
| 0.30875 | 0.13914 | 0.09591 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.785 |
| O2 | 0.000 | 0.000 | 1.975 |
| O3 | 0.000 | 1.115 | -0.019 |
| O4 | 0.000 | -1.115 | -0.019 |
| C5 | 0.000 | 0.670 | -1.332 |
| C6 | 0.000 | -0.670 | -1.332 |
| H7 | 0.000 | 1.420 | -2.110 |
| H8 | 0.000 | -1.420 | -2.110 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1901 | 1.3745 | 1.3745 | 2.2206 | 2.2206 | 3.2243 | 3.2243 | O2 | 1.1901 | 2.2844 | 2.2844 | 3.3744 | 3.3744 | 4.3247 | 4.3247 | O3 | 1.3745 | 2.2844 | 2.2298 | 1.3866 | 2.2160 | 2.1132 | 3.2858 | O4 | 1.3745 | 2.2844 | 2.2298 | 2.2160 | 1.3866 | 3.2858 | 2.1132 | C5 | 2.2206 | 3.3744 | 1.3866 | 2.2160 | 1.3401 | 1.0803 | 2.2298 | C6 | 2.2206 | 3.3744 | 2.2160 | 1.3866 | 1.3401 | 2.2298 | 1.0803 | H7 | 3.2243 | 4.3247 | 2.1132 | 3.2858 | 1.0803 | 2.2298 | 2.8393 | H8 | 3.2243 | 4.3247 | 3.2858 | 2.1132 | 2.2298 | 1.0803 | 2.8393 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.078 | C1 | O4 | C6 | 107.078 | |
| O2 | C1 | O3 | 125.791 | O2 | C1 | O4 | 125.791 | |
| O3 | C1 | O4 | 108.417 | O3 | C5 | C6 | 108.713 | |
| O3 | C5 | H7 | 117.346 | O4 | C6 | C5 | 108.713 | |
| O4 | C6 | H8 | 117.346 | C5 | C6 | H8 | 133.941 | |
| C6 | C5 | H7 | 133.941 |