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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 | -340.617201 |
| Energy at 298.15K | |
| HF Energy | -339.464919 |
| Nuclear repulsion energy | 230.190086 |
| 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 | 3355 | 3157 | 0.24 | |||
| 2 | A1 | 1964 | 1848 | 676.23 | |||
| 3 | A1 | 1712 | 1611 | 4.40 | |||
| 4 | A1 | 1221 | 1150 | 165.13 | |||
| 5 | A1 | 1144 | 1077 | 24.21 | |||
| 6 | A1 | 926 | 871 | 32.18 | |||
| 7 | A1 | 756 | 711 | 3.93 | |||
| 8 | A2 | 847 | 797 | 0.00 | |||
| 9 | A2 | 580 | 546 | 0.00 | |||
| 10 | B1 | 810 | 762 | 5.23 | |||
| 11 | B1 | 740 | 697 | 82.32 | |||
| 12 | B1 | 237 | 223 | 0.91 | |||
| 13 | B2 | 3328 | 3132 | 9.79 | |||
| 14 | B2 | 1405 | 1322 | 38.25 | |||
| 15 | B2 | 1134 | 1068 | 128.06 | |||
| 16 | B2 | 1099 | 1034 | 0.76 | |||
| 17 | B2 | 917 | 863 | 1.63 | |||
| 18 | B2 | 542 | 510 | 0.01 |
| A | B | C |
|---|---|---|
| 0.31468 | 0.14076 | 0.09725 |
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 | 1.963 |
| O3 | 0.000 | 1.105 | -0.017 |
| O4 | 0.000 | -1.105 | -0.017 |
| C5 | 0.000 | 0.663 | -1.325 |
| C6 | 0.000 | -0.663 | -1.325 |
| H7 | 0.000 | 1.401 | -2.102 |
| H8 | 0.000 | -1.401 | -2.102 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1837 | 1.3619 | 1.3619 | 2.2062 | 2.2062 | 3.2039 | 3.2039 | O2 | 1.1837 | 2.2673 | 2.2673 | 3.3541 | 3.3541 | 4.2997 | 4.2997 | O3 | 1.3619 | 2.2673 | 2.2100 | 1.3808 | 2.1994 | 2.1061 | 3.2601 | O4 | 1.3619 | 2.2673 | 2.2100 | 2.1994 | 1.3808 | 3.2601 | 2.1061 | C5 | 2.2062 | 3.3541 | 1.3808 | 2.1994 | 1.3262 | 1.0716 | 2.2055 | C6 | 2.2062 | 3.3541 | 2.1994 | 1.3808 | 1.3262 | 2.2055 | 1.0716 | H7 | 3.2039 | 4.2997 | 2.1061 | 3.2601 | 1.0716 | 2.2055 | 2.8020 | H8 | 3.2039 | 4.2997 | 3.2601 | 2.1061 | 2.2055 | 1.0716 | 2.8020 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.105 | C1 | O4 | C6 | 107.105 | |
| O2 | C1 | O3 | 125.770 | O2 | C1 | O4 | 125.770 | |
| O3 | C1 | O4 | 108.460 | O3 | C5 | C6 | 108.666 | |
| O3 | C5 | H7 | 117.817 | O4 | C6 | C5 | 108.666 | |
| O4 | C6 | H8 | 117.817 | C5 | C6 | H8 | 133.518 | |
| C6 | C5 | H7 | 133.518 |