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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 | -341.495983 |
| Energy at 298.15K | |
| HF Energy | -340.538707 |
| Nuclear repulsion energy | 245.110950 |
| 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 | 3144 | 2963 | 57.43 | |||
| 2 | A1 | 1969 | 1856 | 683.80 | |||
| 3 | A1 | 1607 | 1515 | 4.04 | |||
| 4 | A1 | 1447 | 1363 | 2.09 | |||
| 5 | A1 | 1256 | 1183 | 256.79 | |||
| 6 | A1 | 985 | 928 | 16.32 | |||
| 7 | A1 | 845 | 796 | 45.50 | |||
| 8 | A1 | 734 | 691 | 0.70 | |||
| 9 | A2 | 3179 | 2996 | 0.00 | |||
| 10 | A2 | 1282 | 1208 | 0.00 | |||
| 11 | A2 | 1202 | 1132 | 0.00 | |||
| 12 | A2 | 200i | 189i | 0.00 | |||
| 13 | B1 | 3200 | 3015 | 38.71 | |||
| 14 | B1 | 1295 | 1221 | 2.91 | |||
| 15 | B1 | 882 | 831 | 1.33 | |||
| 16 | B1 | 766 | 722 | 29.72 | |||
| 17 | B1 | 122 | 115 | 2.78 | |||
| 18 | B2 | 3137 | 2956 | 21.02 | |||
| 19 | B2 | 1593 | 1501 | 2.94 | |||
| 20 | B2 | 1453 | 1369 | 18.23 | |||
| 21 | B2 | 1242 | 1171 | 14.73 | |||
| 22 | B2 | 1081 | 1019 | 322.75 | |||
| 23 | B2 | 765 | 721 | 0.96 | |||
| 24 | B2 | 512 | 483 | 0.00 |
| A | B | C |
|---|---|---|
| 0.26209 | 0.12774 | 0.08875 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.868 |
| O2 | 0.000 | 0.000 | 2.056 |
| O3 | 0.000 | 1.133 | 0.057 |
| O4 | 0.000 | -1.133 | 0.057 |
| C5 | 0.000 | 0.774 | -1.290 |
| C6 | 0.000 | -0.774 | -1.290 |
| H7 | -0.887 | 1.186 | -1.771 |
| H8 | 0.887 | 1.186 | -1.771 |
| H9 | 0.887 | -1.186 | -1.771 |
| H10 | -0.887 | -1.186 | -1.771 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.1881 | 1.3940 | 1.3940 | 2.2928 | 2.2928 | 3.0261 | 3.0261 | 3.0261 | 3.0261 | O2 | 1.1881 | 2.2984 | 2.2984 | 3.4347 | 3.4347 | 4.1036 | 4.1036 | 4.1036 | 4.1036 | O3 | 1.3940 | 2.2984 | 2.2669 | 1.3940 | 2.3351 | 2.0320 | 2.0320 | 3.0834 | 3.0834 | O4 | 1.3940 | 2.2984 | 2.2669 | 2.3351 | 1.3940 | 3.0834 | 3.0834 | 2.0320 | 2.0320 | C5 | 2.2928 | 3.4347 | 1.3940 | 2.3351 | 1.5481 | 1.0897 | 1.0897 | 2.2046 | 2.2046 | C6 | 2.2928 | 3.4347 | 2.3351 | 1.3940 | 1.5481 | 2.2046 | 2.2046 | 1.0897 | 1.0897 | H7 | 3.0261 | 4.1036 | 2.0320 | 3.0834 | 1.0897 | 2.2046 | 1.7735 | 2.9622 | 2.3726 | H8 | 3.0261 | 4.1036 | 2.0320 | 3.0834 | 1.0897 | 2.2046 | 1.7735 | 2.3726 | 2.9622 | H9 | 3.0261 | 4.1036 | 3.0834 | 2.0320 | 2.2046 | 1.0897 | 2.9622 | 2.3726 | 1.7735 | H10 | 3.0261 | 4.1036 | 3.0834 | 2.0320 | 2.2046 | 1.0897 | 2.3726 | 2.9622 | 1.7735 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 110.655 | C1 | O4 | C6 | 110.655 | |
| O2 | C1 | O3 | 125.597 | O2 | C1 | O4 | 125.597 | |
| O3 | C1 | O4 | 108.805 | O3 | C5 | C6 | 104.943 | |
| O3 | C5 | H7 | 109.187 | O3 | C5 | H8 | 109.187 | |
| O4 | C6 | C5 | 104.943 | O4 | C6 | H9 | 109.187 | |
| O4 | C6 | H10 | 109.187 | C5 | C6 | H9 | 112.231 | |
| C5 | C6 | H10 | 112.231 | C6 | C5 | H7 | 112.231 | |
| C6 | C5 | H8 | 112.231 | H7 | C5 | H8 | 108.937 | |
| H9 | C6 | H10 | 108.937 |