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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 | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -153.875429 |
| Energy at 298.15K | -153.880478 |
| HF Energy | -153.436054 |
| Nuclear repulsion energy | 77.250305 |
| 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 | 3323 | 3119 | 20.98 | |||
| 2 | A | 3218 | 3021 | 21.27 | |||
| 3 | A | 3172 | 2977 | 23.89 | |||
| 4 | A | 3156 | 2962 | 46.06 | |||
| 5 | A | 3083 | 2894 | 39.95 | |||
| 6 | A | 1564 | 1468 | 10.42 | |||
| 7 | A | 1554 | 1458 | 7.38 | |||
| 8 | A | 1550 | 1455 | 3.00 | |||
| 9 | A | 1510 | 1417 | 7.45 | |||
| 10 | A | 1326 | 1245 | 164.78 | |||
| 11 | A | 1296 | 1216 | 24.31 | |||
| 12 | A | 1208 | 1134 | 1.89 | |||
| 13 | A | 1170 | 1098 | 6.94 | |||
| 14 | A | 1010 | 948 | 27.70 | |||
| 15 | A | 765 | 718 | 30.08 | |||
| 16 | A | 446 | 418 | 4.27 | |||
| 17 | A | 300 | 281 | 11.90 | |||
| 18 | A | 178 | 167 | 1.83 |
| A | B | C |
|---|---|---|
| 1.54983 | 0.35795 | 0.31014 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.090 | -0.549 | -0.052 |
| C2 | -1.133 | 0.172 | 0.019 |
| C3 | 1.197 | 0.233 | 0.084 |
| H4 | -1.932 | -0.550 | -0.152 |
| H5 | -1.257 | 0.634 | 1.004 |
| H6 | -1.172 | 0.950 | -0.754 |
| H7 | 2.119 | -0.327 | -0.005 |
| H8 | 1.144 | 1.252 | -0.296 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4213 | 1.3621 | 2.0240 | 2.0808 | 2.0814 | 2.0420 | 2.1014 | C2 | 1.4213 | 2.3316 | 1.0903 | 1.0952 | 1.0973 | 3.2904 | 2.5401 | C3 | 1.3621 | 2.3316 | 3.2337 | 2.6515 | 2.6132 | 1.0828 | 1.0889 | H4 | 2.0240 | 1.0903 | 3.2337 | 1.7871 | 1.7860 | 4.0597 | 3.5681 | H5 | 2.0808 | 1.0952 | 2.6515 | 1.7871 | 1.7882 | 3.6529 | 2.7999 | H6 | 2.0814 | 1.0973 | 2.6132 | 1.7860 | 1.7882 | 3.6091 | 2.3808 | H7 | 2.0420 | 3.2904 | 1.0828 | 4.0597 | 3.6529 | 3.6091 | 1.8787 | H8 | 2.1014 | 2.5401 | 1.0889 | 3.5681 | 2.7999 | 2.3808 | 1.8787 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.643 | O1 | C2 | H5 | 110.887 | |
| O1 | C2 | H6 | 110.811 | O1 | C3 | H7 | 112.774 | |
| O1 | C3 | H8 | 117.603 | C2 | O1 | C3 | 113.769 | |
| H4 | C2 | H5 | 109.708 | H4 | C2 | H6 | 109.454 | |
| H5 | C2 | H6 | 109.295 | H7 | C3 | H8 | 119.776 |