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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 | -340.431192 |
| Energy at 298.15K | |
| HF Energy | -339.447925 |
| Nuclear repulsion energy | 229.123008 |
| 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 | 3376 | 3200 | 0.36 | |||
| 2 | A1 | 1913 | 1814 | 638.96 | |||
| 3 | A1 | 1660 | 1573 | 2.96 | |||
| 4 | A1 | 1211 | 1148 | 153.53 | |||
| 5 | A1 | 1133 | 1074 | 33.36 | |||
| 6 | A1 | 897 | 850 | 44.32 | |||
| 7 | A1 | 745 | 707 | 2.24 | |||
| 8 | A2 | 724 | 687 | 0.00 | |||
| 9 | A2 | 525 | 498 | 0.00 | |||
| 10 | B1 | 750 | 711 | 0.55 | |||
| 11 | B1 | 685 | 650 | 87.67 | |||
| 12 | B1 | 223 | 212 | 1.22 | |||
| 13 | B2 | 3351 | 3176 | 11.85 | |||
| 14 | B2 | 1385 | 1313 | 25.99 | |||
| 15 | B2 | 1118 | 1060 | 73.84 | |||
| 16 | B2 | 1048 | 993 | 74.01 | |||
| 17 | B2 | 901 | 854 | 0.09 | |||
| 18 | B2 | 529 | 502 | 0.01 |
| A | B | C |
|---|---|---|
| 0.31138 | 0.13940 | 0.09629 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.784 |
| O2 | 0.000 | 0.000 | 1.976 |
| O3 | 0.000 | 1.111 | -0.022 |
| O4 | 0.000 | -1.111 | -0.022 |
| C5 | 0.000 | 0.666 | -1.329 |
| C6 | 0.000 | -0.666 | -1.329 |
| H7 | 0.000 | 1.407 | -2.105 |
| H8 | 0.000 | -1.407 | -2.105 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1912 | 1.3731 | 1.3731 | 2.2156 | 2.2156 | 3.2139 | 3.2139 | O2 | 1.1912 | 2.2861 | 2.2861 | 3.3707 | 3.3707 | 4.3165 | 4.3165 | O3 | 1.3731 | 2.2861 | 2.2224 | 1.3800 | 2.2058 | 2.1038 | 3.2677 | O4 | 1.3731 | 2.2861 | 2.2224 | 2.2058 | 1.3800 | 3.2677 | 2.1038 | C5 | 2.2156 | 3.3707 | 1.3800 | 2.2058 | 1.3325 | 1.0730 | 2.2135 | C6 | 2.2156 | 3.3707 | 2.2058 | 1.3800 | 1.3325 | 2.2135 | 1.0730 | H7 | 3.2139 | 4.3165 | 2.1038 | 3.2677 | 1.0730 | 2.2135 | 2.8130 | H8 | 3.2139 | 4.3165 | 3.2677 | 2.1038 | 2.2135 | 1.0730 | 2.8130 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.171 | C1 | O4 | C6 | 107.171 | |
| O2 | C1 | O3 | 125.980 | O2 | C1 | O4 | 125.980 | |
| O3 | C1 | O4 | 108.040 | O3 | C5 | C6 | 108.809 | |
| O3 | C5 | H7 | 117.565 | O4 | C6 | C5 | 108.809 | |
| O4 | C6 | H8 | 117.565 | C5 | C6 | H8 | 133.626 | |
| C6 | C5 | H7 | 133.626 |