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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 | -340.472427 |
| Energy at 298.15K | |
| HF Energy | -339.371278 |
| Nuclear repulsion energy | 230.182260 |
| 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 | 3371 | 3187 | 0.40 | |||
| 2 | A1 | 1985 | 1877 | 615.71 | |||
| 3 | A1 | 1716 | 1623 | 2.46 | |||
| 4 | A1 | 1224 | 1158 | 151.63 | |||
| 5 | A1 | 1146 | 1083 | 21.93 | |||
| 6 | A1 | 930 | 879 | 27.54 | |||
| 7 | A1 | 757 | 716 | 3.40 | |||
| 8 | A2 | 821 | 776 | 0.00 | |||
| 9 | A2 | 577 | 545 | 0.00 | |||
| 10 | B1 | 819 | 774 | 8.24 | |||
| 11 | B1 | 744 | 703 | 71.69 | |||
| 12 | B1 | 239 | 226 | 1.08 | |||
| 13 | B2 | 3343 | 3161 | 10.25 | |||
| 14 | B2 | 1401 | 1325 | 36.30 | |||
| 15 | B2 | 1133 | 1071 | 118.13 | |||
| 16 | B2 | 1102 | 1042 | 0.32 | |||
| 17 | B2 | 919 | 869 | 2.16 | |||
| 18 | B2 | 540 | 510 | 0.07 |
| A | B | C |
|---|---|---|
| 0.31414 | 0.14091 | 0.09728 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.778 |
| O2 | 0.000 | 0.000 | 1.962 |
| O3 | 0.000 | 1.105 | -0.017 |
| O4 | 0.000 | -1.105 | -0.017 |
| C5 | 0.000 | 0.664 | -1.325 |
| C6 | 0.000 | -0.664 | -1.325 |
| H7 | 0.000 | 1.408 | -2.099 |
| H8 | 0.000 | -1.408 | -2.099 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1837 | 1.3616 | 1.3616 | 2.2052 | 2.2052 | 3.2031 | 3.2031 | O2 | 1.1837 | 2.2664 | 2.2664 | 3.3530 | 3.3530 | 4.2978 | 4.2978 | O3 | 1.3616 | 2.2664 | 2.2108 | 1.3805 | 2.2003 | 2.1039 | 3.2639 | O4 | 1.3616 | 2.2664 | 2.2108 | 2.2003 | 1.3805 | 3.2639 | 2.1039 | C5 | 2.2052 | 3.3530 | 1.3805 | 2.2003 | 1.3277 | 1.0739 | 2.2119 | C6 | 2.2052 | 3.3530 | 2.2003 | 1.3805 | 1.3277 | 2.2119 | 1.0739 | H7 | 3.2031 | 4.2978 | 2.1039 | 3.2639 | 1.0739 | 2.2119 | 2.8165 | H8 | 3.2031 | 4.2978 | 3.2639 | 2.1039 | 2.2119 | 1.0739 | 2.8165 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.067 | C1 | O4 | C6 | 107.067 | |
| O2 | C1 | O3 | 125.720 | O2 | C1 | O4 | 125.720 | |
| O3 | C1 | O4 | 108.559 | O3 | C5 | C6 | 108.654 | |
| O3 | C5 | H7 | 117.462 | O4 | C6 | C5 | 108.654 | |
| O4 | C6 | H8 | 117.462 | C5 | C6 | H8 | 133.884 | |
| C6 | C5 | H7 | 133.884 |