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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 | -341.478558 |
| Energy at 298.15K | |
| HF Energy | -340.531585 |
| Nuclear repulsion energy | 245.436716 |
| 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 | 3143 | 2947 | 53.61 | |||
| 2 | A1 | 2004 | 1879 | 604.50 | |||
| 3 | A1 | 1615 | 1514 | 6.00 | |||
| 4 | A1 | 1450 | 1360 | 4.19 | |||
| 5 | A1 | 1265 | 1186 | 241.15 | |||
| 6 | A1 | 989 | 927 | 15.31 | |||
| 7 | A1 | 856 | 802 | 40.08 | |||
| 8 | A1 | 739 | 693 | 0.64 | |||
| 9 | A2 | 3177 | 2979 | 0.00 | |||
| 10 | A2 | 1288 | 1207 | 0.00 | |||
| 11 | A2 | 1205 | 1130 | 0.00 | |||
| 12 | A2 | 193i | 181i | 0.00 | |||
| 13 | B1 | 3197 | 2998 | 49.92 | |||
| 14 | B1 | 1302 | 1221 | 1.61 | |||
| 15 | B1 | 887 | 832 | 1.99 | |||
| 16 | B1 | 769 | 721 | 29.69 | |||
| 17 | B1 | 132 | 124 | 2.23 | |||
| 18 | B2 | 3135 | 2940 | 25.89 | |||
| 19 | B2 | 1601 | 1501 | 1.49 | |||
| 20 | B2 | 1459 | 1368 | 21.61 | |||
| 21 | B2 | 1252 | 1174 | 17.38 | |||
| 22 | B2 | 1099 | 1031 | 304.98 | |||
| 23 | B2 | 769 | 721 | 0.20 | |||
| 24 | B2 | 516 | 484 | 0.07 |
| A | B | C |
|---|---|---|
| 0.26269 | 0.12814 | 0.08900 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.866 |
| O2 | 0.000 | 0.000 | 2.053 |
| O3 | 0.000 | 1.132 | 0.057 |
| O4 | 0.000 | -1.132 | 0.057 |
| C5 | 0.000 | 0.774 | -1.287 |
| C6 | 0.000 | -0.774 | -1.287 |
| H7 | -0.885 | 1.185 | -1.772 |
| H8 | 0.885 | 1.185 | -1.772 |
| H9 | 0.885 | -1.185 | -1.772 |
| H10 | -0.885 | -1.185 | -1.772 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.1865 | 1.3914 | 1.3914 | 2.2885 | 2.2885 | 3.0248 | 3.0248 | 3.0248 | 3.0248 | O2 | 1.1865 | 2.2944 | 2.2944 | 3.4288 | 3.4288 | 4.1011 | 4.1011 | 4.1011 | 4.1011 | O3 | 1.3914 | 2.2944 | 2.2638 | 1.3914 | 2.3322 | 2.0330 | 2.0330 | 3.0818 | 3.0818 | O4 | 1.3914 | 2.2944 | 2.2638 | 2.3322 | 1.3914 | 3.0818 | 3.0818 | 2.0330 | 2.0330 | C5 | 2.2885 | 3.4288 | 1.3914 | 2.3322 | 1.5475 | 1.0899 | 1.0899 | 2.2033 | 2.2033 | C6 | 2.2885 | 3.4288 | 2.3322 | 1.3914 | 1.5475 | 2.2033 | 2.2033 | 1.0899 | 1.0899 | H7 | 3.0248 | 4.1011 | 2.0330 | 3.0818 | 1.0899 | 2.2033 | 1.7708 | 2.9581 | 2.3696 | H8 | 3.0248 | 4.1011 | 2.0330 | 3.0818 | 1.0899 | 2.2033 | 1.7708 | 2.3696 | 2.9581 | H9 | 3.0248 | 4.1011 | 3.0818 | 2.0330 | 2.2033 | 1.0899 | 2.9581 | 2.3696 | 1.7708 | H10 | 3.0248 | 4.1011 | 3.0818 | 2.0330 | 2.2033 | 1.0899 | 2.3696 | 2.9581 | 1.7708 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 110.644 | C1 | O4 | C6 | 110.644 | |
| O2 | C1 | O3 | 125.562 | O2 | C1 | O4 | 125.562 | |
| O3 | C1 | O4 | 108.877 | O3 | C5 | C6 | 104.917 | |
| O3 | C5 | H7 | 109.433 | O3 | C5 | H8 | 109.433 | |
| O4 | C6 | C5 | 104.917 | O4 | C6 | H9 | 109.433 | |
| O4 | C6 | H10 | 109.433 | C5 | C6 | H9 | 112.157 | |
| C5 | C6 | H10 | 112.157 | C6 | C5 | H7 | 112.157 | |
| C6 | C5 | H8 | 112.157 | H7 | C5 | H8 | 108.653 | |
| H9 | C6 | H10 | 108.653 |