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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 | -340.872764 |
| Energy at 298.15K | |
| HF Energy | -340.559651 |
| Nuclear repulsion energy | 228.689092 |
| 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 | 3373 | 3373 | 0.11 | |||
| 2 | A1 | 1939 | 1939 | 565.92 | |||
| 3 | A1 | 1689 | 1689 | 1.80 | |||
| 4 | A1 | 1206 | 1206 | 126.10 | |||
| 5 | A1 | 1136 | 1136 | 29.15 | |||
| 6 | A1 | 899 | 899 | 30.90 | |||
| 7 | A1 | 740 | 740 | 2.42 | |||
| 8 | A2 | 802 | 802 | 0.00 | |||
| 9 | A2 | 568 | 568 | 0.00 | |||
| 10 | B1 | 773 | 773 | 0.20 | |||
| 11 | B1 | 715 | 715 | 80.97 | |||
| 12 | B1 | 244 | 244 | 1.08 | |||
| 13 | B2 | 3349 | 3349 | 8.01 | |||
| 14 | B2 | 1386 | 1386 | 26.31 | |||
| 15 | B2 | 1110 | 1110 | 94.15 | |||
| 16 | B2 | 1047 | 1047 | 41.00 | |||
| 17 | B2 | 904 | 904 | 0.43 | |||
| 18 | B2 | 521 | 521 | 0.00 |
| A | B | C |
|---|---|---|
| 0.31135 | 0.13853 | 0.09587 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.787 |
| O2 | 0.000 | 0.000 | 1.982 |
| O3 | 0.000 | 1.111 | -0.023 |
| O4 | 0.000 | -1.111 | -0.023 |
| C5 | 0.000 | 0.666 | -1.333 |
| C6 | 0.000 | -0.666 | -1.333 |
| H7 | 0.000 | 1.409 | -2.109 |
| H8 | 0.000 | -1.409 | -2.109 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1955 | 1.3749 | 1.3749 | 2.2219 | 2.2219 | 3.2201 | 3.2201 | O2 | 1.1955 | 2.2925 | 2.2925 | 3.3814 | 3.3814 | 4.3268 | 4.3268 | O3 | 1.3749 | 2.2925 | 2.2221 | 1.3833 | 2.2078 | 2.1069 | 3.2710 | O4 | 1.3749 | 2.2925 | 2.2221 | 2.2078 | 1.3833 | 3.2710 | 2.1069 | C5 | 2.2219 | 3.3814 | 1.3833 | 2.2078 | 1.3326 | 1.0739 | 2.2152 | C6 | 2.2219 | 3.3814 | 2.2078 | 1.3833 | 1.3326 | 2.2152 | 1.0739 | H7 | 3.2201 | 4.3268 | 2.1069 | 3.2710 | 1.0739 | 2.2152 | 2.8171 | H8 | 3.2201 | 4.3268 | 3.2710 | 2.1069 | 2.2152 | 1.0739 | 2.8171 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.330 | C1 | O4 | C6 | 107.330 | |
| O2 | C1 | O3 | 126.087 | O2 | C1 | O4 | 126.087 | |
| O3 | C1 | O4 | 107.826 | O3 | C5 | C6 | 108.757 | |
| O3 | C5 | H7 | 117.516 | O4 | C6 | C5 | 108.757 | |
| O4 | C6 | H8 | 117.516 | C5 | C6 | H8 | 133.728 | |
| C6 | C5 | H7 | 133.728 |