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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 | -340.275995 |
| Energy at 298.15K | |
| HF Energy | -339.336389 |
| Nuclear repulsion energy | 228.456184 |
| 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 | 3413 | 3189 | 0.16 | |||
| 2 | A1 | 1942 | 1814 | 549.47 | |||
| 3 | A1 | 1686 | 1575 | 1.74 | |||
| 4 | A1 | 1219 | 1139 | 134.82 | |||
| 5 | A1 | 1144 | 1069 | 26.82 | |||
| 6 | A1 | 902 | 843 | 36.29 | |||
| 7 | A1 | 739 | 690 | 1.53 | |||
| 8 | A2 | 780 | 728 | 0.00 | |||
| 9 | A2 | 560 | 523 | 0.00 | |||
| 10 | B1 | 771 | 721 | 0.60 | |||
| 11 | B1 | 712 | 666 | 81.93 | |||
| 12 | B1 | 245 | 229 | 1.40 | |||
| 13 | B2 | 3388 | 3166 | 8.53 | |||
| 14 | B2 | 1399 | 1308 | 23.82 | |||
| 15 | B2 | 1122 | 1049 | 62.50 | |||
| 16 | B2 | 1072 | 1002 | 78.97 | |||
| 17 | B2 | 905 | 845 | 0.72 | |||
| 18 | B2 | 522 | 488 | 0.03 |
| A | B | C |
|---|---|---|
| 0.31044 | 0.13828 | 0.09567 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.786 |
| O2 | 0.000 | 0.000 | 1.986 |
| O3 | 0.000 | 1.113 | -0.024 |
| O4 | 0.000 | -1.113 | -0.024 |
| C5 | 0.000 | 0.668 | -1.333 |
| C6 | 0.000 | -0.668 | -1.333 |
| H7 | 0.000 | 1.408 | -2.109 |
| H8 | 0.000 | -1.408 | -2.109 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1996 | 1.3763 | 1.3763 | 2.2219 | 2.2219 | 3.2189 | 3.2189 | O2 | 1.1996 | 2.2972 | 2.2972 | 3.3853 | 3.3853 | 4.3296 | 4.3296 | O3 | 1.3763 | 2.2972 | 2.2252 | 1.3825 | 2.2099 | 2.1054 | 3.2708 | O4 | 1.3763 | 2.2972 | 2.2252 | 2.2099 | 1.3825 | 3.2708 | 2.1054 | C5 | 2.2219 | 3.3853 | 1.3825 | 2.2099 | 1.3358 | 1.0719 | 2.2159 | C6 | 2.2219 | 3.3853 | 2.2099 | 1.3825 | 1.3358 | 2.2159 | 1.0719 | H7 | 3.2189 | 4.3296 | 2.1054 | 3.2708 | 1.0719 | 2.2159 | 2.8157 | H8 | 3.2189 | 4.3296 | 3.2708 | 2.1054 | 2.2159 | 1.0719 | 2.8157 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.295 | C1 | O4 | C6 | 107.295 | |
| O2 | C1 | O3 | 126.060 | O2 | C1 | O4 | 126.060 | |
| O3 | C1 | O4 | 107.880 | O3 | C5 | C6 | 108.765 | |
| O3 | C5 | H7 | 117.579 | O4 | C6 | C5 | 108.765 | |
| O4 | C6 | H8 | 117.579 | C5 | C6 | H8 | 133.656 | |
| C6 | C5 | H7 | 133.656 |