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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 | -340.398951 |
| Energy at 298.15K | |
| HF Energy | -339.418361 |
| Nuclear repulsion energy | 229.196726 |
| 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 | 3360 | 3193 | 0.05 | |||
| 2 | A1 | 1935 | 1839 | 593.31 | |||
| 3 | A1 | 1651 | 1569 | 3.27 | |||
| 4 | A1 | 1211 | 1151 | 164.77 | |||
| 5 | A1 | 1128 | 1071 | 9.32 | |||
| 6 | A1 | 901 | 856 | 38.14 | |||
| 7 | A1 | 740 | 703 | 2.09 | |||
| 8 | A2 | 792 | 753 | 0.00 | |||
| 9 | A2 | 566 | 538 | 0.00 | |||
| 10 | B1 | 779 | 740 | 1.54 | |||
| 11 | B1 | 712 | 677 | 84.99 | |||
| 12 | B1 | 238 | 226 | 1.28 | |||
| 13 | B2 | 3335 | 3168 | 10.03 | |||
| 14 | B2 | 1375 | 1307 | 33.26 | |||
| 15 | B2 | 1119 | 1063 | 65.83 | |||
| 16 | B2 | 1052 | 999 | 72.60 | |||
| 17 | B2 | 905 | 860 | 0.01 | |||
| 18 | B2 | 531 | 505 | 0.00 |
| A | B | C |
|---|---|---|
| 0.31092 | 0.13969 | 0.09639 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.783 |
| O2 | 0.000 | 0.000 | 1.974 |
| O3 | 0.000 | 1.111 | -0.022 |
| O4 | 0.000 | -1.111 | -0.022 |
| C5 | 0.000 | 0.669 | -1.327 |
| C6 | 0.000 | -0.669 | -1.327 |
| H7 | 0.000 | 1.411 | -2.106 |
| H8 | 0.000 | -1.411 | -2.106 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1902 | 1.3720 | 1.3720 | 2.2138 | 2.2138 | 3.2157 | 3.2157 | O2 | 1.1902 | 2.2839 | 2.2839 | 3.3676 | 3.3676 | 4.3169 | 4.3169 | O3 | 1.3720 | 2.2839 | 2.2213 | 1.3775 | 2.2068 | 2.1057 | 3.2715 | O4 | 1.3720 | 2.2839 | 2.2213 | 2.2068 | 1.3775 | 3.2715 | 2.1057 | C5 | 2.2138 | 3.3676 | 1.3775 | 2.2068 | 1.3382 | 1.0760 | 2.2213 | C6 | 2.2138 | 3.3676 | 2.2068 | 1.3775 | 1.3382 | 2.2213 | 1.0760 | H7 | 3.2157 | 4.3169 | 2.1057 | 3.2715 | 1.0760 | 2.2213 | 2.8221 | H8 | 3.2157 | 4.3169 | 3.2715 | 2.1057 | 2.2213 | 1.0760 | 2.8221 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.254 | C1 | O4 | C6 | 107.254 | |
| O2 | C1 | O3 | 125.950 | O2 | C1 | O4 | 125.950 | |
| O3 | C1 | O4 | 108.100 | O3 | C5 | C6 | 108.696 | |
| O3 | C5 | H7 | 117.709 | O4 | C6 | C5 | 108.696 | |
| O4 | C6 | H8 | 117.709 | C5 | C6 | H8 | 133.595 | |
| C6 | C5 | H7 | 133.595 |