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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 | -340.532833 |
| Energy at 298.15K | |
| HF Energy | -339.450974 |
| Nuclear repulsion energy | 230.581811 |
| 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 | 3394 | 3169 | 0.20 | |||
| 2 | A1 | 1997 | 1864 | 748.32 | |||
| 3 | A1 | 1719 | 1605 | 3.31 | |||
| 4 | A1 | 1236 | 1154 | 177.14 | |||
| 5 | A1 | 1158 | 1081 | 28.50 | |||
| 6 | A1 | 941 | 879 | 35.15 | |||
| 7 | A1 | 769 | 718 | 5.20 | |||
| 8 | A2 | 762 | 711 | 0.00 | |||
| 9 | A2 | 539 | 503 | 0.00 | |||
| 10 | B1 | 786 | 734 | 6.40 | |||
| 11 | B1 | 712 | 665 | 87.23 | |||
| 12 | B1 | 223 | 208 | 1.14 | |||
| 13 | B2 | 3368 | 3145 | 10.91 | |||
| 14 | B2 | 1422 | 1327 | 44.31 | |||
| 15 | B2 | 1146 | 1070 | 144.46 | |||
| 16 | B2 | 1118 | 1044 | 0.88 | |||
| 17 | B2 | 927 | 865 | 0.79 | |||
| 18 | B2 | 550 | 514 | 0.05 |
| A | B | C |
|---|---|---|
| 0.31577 | 0.14124 | 0.09759 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.779 |
| O2 | 0.000 | 0.000 | 1.958 |
| O3 | 0.000 | 1.102 | -0.016 |
| O4 | 0.000 | -1.102 | -0.016 |
| C5 | 0.000 | 0.663 | -1.324 |
| C6 | 0.000 | -0.663 | -1.324 |
| H7 | 0.000 | 1.403 | -2.098 |
| H8 | 0.000 | -1.403 | -2.098 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1794 | 1.3593 | 1.3593 | 2.2047 | 2.2047 | 3.2002 | 3.2002 | O2 | 1.1794 | 2.2614 | 2.2614 | 3.3483 | 3.3483 | 4.2915 | 4.2915 | O3 | 1.3593 | 2.2614 | 2.2050 | 1.3796 | 2.1967 | 2.1029 | 3.2569 | O4 | 1.3593 | 2.2614 | 2.2050 | 2.1967 | 1.3796 | 3.2569 | 2.1029 | C5 | 2.2047 | 3.3483 | 1.3796 | 2.1967 | 1.3251 | 1.0707 | 2.2054 | C6 | 2.2047 | 3.3483 | 2.1967 | 1.3796 | 1.3251 | 2.2054 | 1.0707 | H7 | 3.2002 | 4.2915 | 2.1029 | 3.2569 | 1.0707 | 2.2054 | 2.8053 | H8 | 3.2002 | 4.2915 | 3.2569 | 2.1029 | 2.2054 | 1.0707 | 2.8053 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.205 | C1 | O4 | C6 | 107.205 | |
| O2 | C1 | O3 | 125.799 | O2 | C1 | O4 | 125.799 | |
| O3 | C1 | O4 | 108.402 | O3 | C5 | C6 | 108.594 | |
| O3 | C5 | H7 | 117.679 | O4 | C6 | C5 | 108.594 | |
| O4 | C6 | H8 | 117.679 | C5 | C6 | H8 | 133.727 | |
| C6 | C5 | H7 | 133.727 |