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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -340.696401 |
| Energy at 298.15K | |
| HF Energy | -339.466683 |
| Nuclear repulsion energy | 231.480568 |
| 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 | 3398 | 3169 | 0.37 | |||
| 2 | A1 | 2008 | 1873 | 723.56 | |||
| 3 | A1 | 1733 | 1617 | 3.86 | |||
| 4 | A1 | 1244 | 1160 | 174.98 | |||
| 5 | A1 | 1162 | 1084 | 21.17 | |||
| 6 | A1 | 951 | 887 | 31.43 | |||
| 7 | A1 | 770 | 718 | 4.70 | |||
| 8 | A2 | 870 | 811 | 0.00 | |||
| 9 | A2 | 591 | 551 | 0.00 | |||
| 10 | B1 | 831 | 775 | 6.93 | |||
| 11 | B1 | 761 | 710 | 82.35 | |||
| 12 | B1 | 246 | 229 | 0.83 | |||
| 13 | B2 | 3365 | 3138 | 10.65 | |||
| 14 | B2 | 1428 | 1332 | 41.91 | |||
| 15 | B2 | 1159 | 1081 | 132.25 | |||
| 16 | B2 | 1123 | 1048 | 0.56 | |||
| 17 | B2 | 931 | 869 | 2.10 | |||
| 18 | B2 | 556 | 518 | 0.04 |
| A | B | C |
|---|---|---|
| 0.31852 | 0.14227 | 0.09834 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.775 |
| O2 | 0.000 | 0.000 | 1.952 |
| O3 | 0.000 | 1.098 | -0.016 |
| O4 | 0.000 | -1.098 | -0.016 |
| C5 | 0.000 | 0.661 | -1.319 |
| C6 | 0.000 | -0.661 | -1.319 |
| H7 | 0.000 | 1.392 | -2.093 |
| H8 | 0.000 | -1.392 | -2.093 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1767 | 1.3529 | 1.3529 | 2.1953 | 2.1953 | 3.1877 | 3.1877 | O2 | 1.1767 | 2.2530 | 2.2530 | 3.3363 | 3.3363 | 4.2772 | 4.2772 | O3 | 1.3529 | 2.2530 | 2.1954 | 1.3741 | 2.1883 | 2.0976 | 3.2423 | O4 | 1.3529 | 2.2530 | 2.1954 | 2.1883 | 1.3741 | 3.2423 | 2.0976 | C5 | 2.1953 | 3.3363 | 1.3741 | 2.1883 | 1.3213 | 1.0651 | 2.1939 | C6 | 2.1953 | 3.3363 | 2.1883 | 1.3741 | 1.3213 | 2.1939 | 1.0651 | H7 | 3.1877 | 4.2772 | 2.0976 | 3.2423 | 1.0651 | 2.1939 | 2.7842 | H8 | 3.1877 | 4.2772 | 3.2423 | 2.0976 | 2.1939 | 1.0651 | 2.7842 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.223 | C1 | O4 | C6 | 107.223 | |
| O2 | C1 | O3 | 125.769 | O2 | C1 | O4 | 125.769 | |
| O3 | C1 | O4 | 108.463 | O3 | C5 | C6 | 108.546 | |
| O3 | C5 | H7 | 118.076 | O4 | C6 | C5 | 108.546 | |
| O4 | C6 | H8 | 118.076 | C5 | C6 | H8 | 133.378 | |
| C6 | C5 | H7 | 133.378 |