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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 | -153.898716 |
| Energy at 298.15K | -153.903753 |
| HF Energy | -153.444864 |
| Nuclear repulsion energy | 77.186130 |
| 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 | 3321 | 3321 | ||||
| 2 | A | 3214 | 3214 | ||||
| 3 | A | 3156 | 3156 | ||||
| 4 | A | 3145 | 3145 | ||||
| 5 | A | 3059 | 3059 | ||||
| 6 | A | 1512 | 1512 | ||||
| 7 | A | 1506 | 1506 | ||||
| 8 | A | 1491 | 1491 | ||||
| 9 | A | 1464 | 1464 | ||||
| 10 | A | 1306 | 1306 | ||||
| 11 | A | 1265 | 1265 | ||||
| 12 | A | 1181 | 1181 | ||||
| 13 | A | 1146 | 1146 | ||||
| 14 | A | 999 | 999 | ||||
| 15 | A | 682 | 682 | ||||
| 16 | A | 440 | 440 | ||||
| 17 | A | 313 | 313 | ||||
| 18 | A | 183 | 183 |
| A | B | C |
|---|---|---|
| 1.52206 | 0.36105 | 0.31109 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.091 | -0.557 | -0.044 |
| C2 | -1.126 | 0.172 | 0.015 |
| C3 | 1.190 | 0.235 | 0.078 |
| H4 | -1.941 | -0.552 | -0.121 |
| H5 | -1.242 | 0.677 | 0.991 |
| H6 | -1.174 | 0.930 | -0.789 |
| H7 | 2.128 | -0.313 | -0.030 |
| H8 | 1.115 | 1.276 | -0.262 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4208 | 1.3601 | 2.0340 | 2.0909 | 2.0902 | 2.0511 | 2.1105 | C2 | 1.4208 | 2.3186 | 1.0985 | 1.1044 | 1.1061 | 3.2906 | 2.5134 | C3 | 1.3601 | 2.3186 | 3.2351 | 2.6356 | 2.6129 | 1.0912 | 1.0979 | H4 | 2.0340 | 1.0985 | 3.2351 | 1.7983 | 1.7977 | 4.0770 | 3.5635 | H5 | 2.0909 | 1.1044 | 2.6356 | 1.7983 | 1.7986 | 3.6581 | 2.7356 | H6 | 2.0902 | 1.1061 | 2.6129 | 1.7977 | 1.7986 | 3.6089 | 2.3738 | H7 | 2.0511 | 3.2906 | 1.0912 | 4.0770 | 3.6581 | 3.6089 | 1.8987 | H8 | 2.1105 | 2.5134 | 1.0979 | 3.5635 | 2.7356 | 2.3738 | 1.8987 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.990 | O1 | C2 | H5 | 111.176 | |
| O1 | C2 | H6 | 111.017 | O1 | C3 | H7 | 113.138 | |
| O1 | C3 | H8 | 117.929 | C2 | O1 | C3 | 112.961 | |
| H4 | C2 | H5 | 109.442 | H4 | C2 | H6 | 109.259 | |
| H5 | C2 | H6 | 108.917 | H7 | C3 | H8 | 120.292 |