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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 | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -153.928991 |
| Energy at 298.15K | -153.934043 |
| HF Energy | -153.444471 |
| Nuclear repulsion energy | 77.201624 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3328 | 3133 | 24.54 | |||
| 2 | A | 3223 | 3034 | 25.78 | |||
| 3 | A | 3176 | 2990 | 25.59 | |||
| 4 | A | 3158 | 2973 | 52.34 | |||
| 5 | A | 3085 | 2904 | 46.42 | |||
| 6 | A | 1563 | 1472 | 7.87 | |||
| 7 | A | 1549 | 1458 | 5.19 | |||
| 8 | A | 1546 | 1455 | 1.03 | |||
| 9 | A | 1506 | 1418 | 12.56 | |||
| 10 | A | 1309 | 1232 | 125.17 | |||
| 11 | A | 1286 | 1210 | 41.03 | |||
| 12 | A | 1202 | 1131 | 2.67 | |||
| 13 | A | 1161 | 1093 | 5.59 | |||
| 14 | A | 994 | 935 | 27.04 | |||
| 15 | A | 760 | 715 | 27.05 | |||
| 16 | A | 441 | 415 | 3.45 | |||
| 17 | A | 302 | 285 | 9.92 | |||
| 18 | A | 180 | 169 | 1.60 |
| A | B | C |
|---|---|---|
| 1.54070 | 0.35805 | 0.30957 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.089 | -0.554 | -0.047 |
| C2 | -1.133 | 0.174 | 0.017 |
| C3 | 1.199 | 0.235 | 0.084 |
| H4 | -1.934 | -0.546 | -0.132 |
| H5 | -1.248 | 0.656 | 0.990 |
| H6 | -1.174 | 0.934 | -0.769 |
| H7 | 2.118 | -0.320 | -0.026 |
| H8 | 1.135 | 1.253 | -0.286 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4234 | 1.3677 | 2.0243 | 2.0797 | 2.0800 | 2.0428 | 2.1018 | C2 | 1.4234 | 2.3335 | 1.0868 | 1.0921 | 1.0938 | 3.2887 | 2.5306 | C3 | 1.3677 | 2.3335 | 3.2354 | 2.6422 | 2.6160 | 1.0796 | 1.0855 | H4 | 2.0243 | 1.0868 | 3.2354 | 1.7821 | 1.7813 | 4.0595 | 3.5611 | H5 | 2.0797 | 1.0921 | 2.6422 | 1.7821 | 1.7816 | 3.6487 | 2.7680 | H6 | 2.0800 | 1.0938 | 2.6160 | 1.7813 | 1.7816 | 3.5998 | 2.3806 | H7 | 2.0428 | 3.2887 | 1.0796 | 4.0595 | 3.6487 | 3.5998 | 1.8731 | H8 | 2.1018 | 2.5306 | 1.0855 | 3.5611 | 2.7680 | 2.3806 | 1.8731 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.724 | O1 | C2 | H5 | 110.850 | |
| O1 | C2 | H6 | 110.766 | O1 | C3 | H7 | 112.645 | |
| O1 | C3 | H8 | 117.450 | C2 | O1 | C3 | 113.435 | |
| H4 | C2 | H5 | 109.744 | H4 | C2 | H6 | 109.541 | |
| H5 | C2 | H6 | 109.182 | H7 | C3 | H8 | 119.798 |