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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 | -340.317046 |
| Energy at 298.15K | |
| HF Energy | -339.330095 |
| Nuclear repulsion energy | 227.504281 |
| 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 | 3340 | 3211 | ||||
| 2 | A1 | 1906 | 1833 | ||||
| 3 | A1 | 1669 | 1605 | ||||
| 4 | A1 | 1199 | 1153 | ||||
| 5 | A1 | 1124 | 1081 | ||||
| 6 | A1 | 878 | 844 | ||||
| 7 | A1 | 729 | 701 | ||||
| 8 | A2 | 741 | 712 | ||||
| 9 | A2 | 546 | 525 | ||||
| 10 | B1 | 754 | 725 | ||||
| 11 | B1 | 692 | 665 | ||||
| 12 | B1 | 239 | 229 | ||||
| 13 | B2 | 3315 | 3188 | ||||
| 14 | B2 | 1373 | 1320 | ||||
| 15 | B2 | 1101 | 1059 | ||||
| 16 | B2 | 1051 | 1010 | ||||
| 17 | B2 | 894 | 859 | ||||
| 18 | B2 | 512 | 492 |
| A | B | C |
|---|---|---|
| 0.30754 | 0.13727 | 0.09491 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.789 |
| O2 | 0.000 | 0.000 | 1.992 |
| O3 | 0.000 | 1.118 | -0.023 |
| O4 | 0.000 | -1.118 | -0.023 |
| C5 | 0.000 | 0.670 | -1.339 |
| C6 | 0.000 | -0.670 | -1.339 |
| H7 | 0.000 | 1.421 | -2.115 |
| H8 | 0.000 | -1.421 | -2.115 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2035 | 1.3818 | 1.3818 | 2.2304 | 2.2304 | 3.2330 | 3.2330 | O2 | 1.2035 | 2.3048 | 2.3048 | 3.3977 | 3.3977 | 4.3464 | 4.3464 | O3 | 1.3818 | 2.3048 | 2.2361 | 1.3899 | 2.2195 | 2.1140 | 3.2897 | O4 | 1.3818 | 2.3048 | 2.2361 | 2.2195 | 1.3899 | 3.2897 | 2.1140 | C5 | 2.2304 | 3.3977 | 1.3899 | 2.2195 | 1.3391 | 1.0804 | 2.2298 | C6 | 2.2304 | 3.3977 | 2.2195 | 1.3899 | 1.3391 | 2.2298 | 1.0804 | H7 | 3.2330 | 4.3464 | 2.1140 | 3.2897 | 1.0804 | 2.2298 | 2.8412 | H8 | 3.2330 | 4.3464 | 3.2897 | 2.1140 | 2.2298 | 1.0804 | 2.8412 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.164 | C1 | O4 | C6 | 107.164 | |
| O2 | C1 | O3 | 125.989 | O2 | C1 | O4 | 125.989 | |
| O3 | C1 | O4 | 108.022 | O3 | C5 | C6 | 108.825 | |
| O3 | C5 | H7 | 117.132 | O4 | C6 | C5 | 108.825 | |
| O4 | C6 | H8 | 117.132 | C5 | C6 | H8 | 134.043 | |
| C6 | C5 | H7 | 134.043 |