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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 | -378.290430 |
| Energy at 298.15K | -378.293645 |
| HF Energy | -377.226650 |
| Nuclear repulsion energy | 273.927081 |
| 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 | 3354 | 3134 | 0.85 | |||
| 2 | A1 | 1908 | 1783 | 39.62 | |||
| 3 | A1 | 1665 | 1556 | 3.29 | |||
| 4 | A1 | 1296 | 1211 | 152.30 | |||
| 5 | A1 | 1102 | 1030 | 22.25 | |||
| 6 | A1 | 886 | 827 | 7.77 | |||
| 7 | A1 | 632 | 591 | 0.22 | |||
| 8 | A1 | 399 | 373 | 10.07 | |||
| 9 | A2 | 946 | 884 | 0.00 | |||
| 10 | A2 | 736 | 688 | 0.00 | |||
| 11 | A2 | 243 | 227 | 0.00 | |||
| 12 | B1 | 844 | 788 | 73.64 | |||
| 13 | B1 | 634 | 592 | 0.71 | |||
| 14 | B1 | 163 | 153 | 2.29 | |||
| 15 | B2 | 3333 | 3115 | 1.24 | |||
| 16 | B2 | 1853 | 1732 | 412.80 | |||
| 17 | B2 | 1367 | 1278 | 0.36 | |||
| 18 | B2 | 1092 | 1020 | 89.73 | |||
| 19 | B2 | 916 | 856 | 151.32 | |||
| 20 | B2 | 709 | 663 | 33.17 | |||
| 21 | B2 | 560 | 523 | 5.26 |
| A | B | C |
|---|---|---|
| 0.22894 | 0.08115 | 0.05992 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.974 |
| C2 | 0.000 | 1.132 | 0.156 |
| C3 | 0.000 | -1.132 | 0.156 |
| O4 | 0.000 | 2.254 | 0.598 |
| O5 | 0.000 | -2.254 | 0.598 |
| C6 | 0.000 | 0.669 | -1.255 |
| C7 | 0.000 | -0.669 | -1.255 |
| H8 | 0.000 | 1.354 | -2.086 |
| H9 | 0.000 | -1.354 | -2.086 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.3967 | 1.3967 | 2.2851 | 2.2851 | 2.3280 | 2.3280 | 3.3469 | 3.3469 | C2 | 1.3967 | 2.2645 | 1.2054 | 3.4148 | 1.4859 | 2.2888 | 2.2538 | 3.3486 | C3 | 1.3967 | 2.2645 | 3.4148 | 1.2054 | 2.2888 | 1.4859 | 3.3486 | 2.2538 | O4 | 2.2851 | 1.2054 | 3.4148 | 4.5078 | 2.4385 | 3.4611 | 2.8310 | 4.4971 | O5 | 2.2851 | 3.4148 | 1.2054 | 4.5078 | 3.4611 | 2.4385 | 4.4971 | 2.8310 | C6 | 2.3280 | 1.4859 | 2.2888 | 2.4385 | 3.4611 | 1.3384 | 1.0769 | 2.1874 | C7 | 2.3280 | 2.2888 | 1.4859 | 3.4611 | 2.4385 | 1.3384 | 2.1874 | 1.0769 | H8 | 3.3469 | 2.2538 | 3.3486 | 2.8310 | 4.4971 | 1.0769 | 2.1874 | 2.7085 | H9 | 3.3469 | 3.3486 | 2.2538 | 4.4971 | 2.8310 | 2.1874 | 1.0769 | 2.7085 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 122.674 | O1 | C2 | C6 | 107.683 | |
| O1 | C3 | O5 | 122.674 | O1 | C3 | C7 | 107.683 | |
| C2 | O1 | C3 | 108.318 | C2 | C6 | C7 | 108.158 | |
| C2 | C6 | H8 | 122.339 | C3 | C7 | C6 | 108.158 | |
| C3 | C7 | H9 | 122.339 | O4 | C2 | C6 | 129.643 | |
| O5 | C3 | C7 | 129.643 | C6 | C7 | H9 | 129.502 | |
| C7 | C6 | H8 | 129.502 |