| |
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 | -153.956450 |
| Energy at 298.15K | -153.961485 |
| HF Energy | -153.448422 |
| Nuclear repulsion energy | 76.973043 |
| 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 | 3266 | 3146 | ||||
| 2 | A | 3168 | 3051 | ||||
| 3 | A | 3113 | 2998 | ||||
| 4 | A | 3096 | 2983 | ||||
| 5 | A | 3023 | 2911 | ||||
| 6 | A | 1499 | 1443 | ||||
| 7 | A | 1497 | 1442 | ||||
| 8 | A | 1482 | 1427 | ||||
| 9 | A | 1454 | 1400 | ||||
| 10 | A | 1290 | 1243 | ||||
| 11 | A | 1258 | 1211 | ||||
| 12 | A | 1172 | 1128 | ||||
| 13 | A | 1134 | 1092 | ||||
| 14 | A | 987 | 950 | ||||
| 15 | A | 701 | 675 | ||||
| 16 | A | 440 | 424 | ||||
| 17 | A | 309 | 298 | ||||
| 18 | A | 184 | 177 |
| A | B | C |
|---|---|---|
| 1.51285 | 0.35915 | 0.30949 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.090 | -0.559 | -0.044 |
| C2 | -1.129 | 0.173 | 0.015 |
| C3 | 1.194 | 0.235 | 0.081 |
| H4 | -1.947 | -0.552 | -0.116 |
| H5 | -1.240 | 0.684 | 0.991 |
| H6 | -1.177 | 0.930 | -0.794 |
| H7 | 2.133 | -0.316 | -0.037 |
| H8 | 1.119 | 1.277 | -0.268 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4229 | 1.3660 | 2.0385 | 2.0941 | 2.0940 | 2.0575 | 2.1164 | C2 | 1.4229 | 2.3249 | 1.1013 | 1.1073 | 1.1090 | 3.2986 | 2.5202 | C3 | 1.3660 | 2.3249 | 3.2448 | 2.6373 | 2.6218 | 1.0948 | 1.1013 | H4 | 2.0385 | 1.1013 | 3.2448 | 1.8035 | 1.8026 | 4.0879 | 3.5736 | H5 | 2.0941 | 1.1073 | 2.6373 | 1.8035 | 1.8033 | 3.6653 | 2.7391 | H6 | 2.0940 | 1.1090 | 2.6218 | 1.8026 | 1.8033 | 3.6169 | 2.3813 | H7 | 2.0575 | 3.2986 | 1.0948 | 4.0879 | 3.6653 | 3.6169 | 1.9020 | H8 | 2.1164 | 2.5202 | 1.1013 | 3.5736 | 2.7391 | 2.3813 | 1.9020 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 107.035 | O1 | C2 | H5 | 111.103 | |
| O1 | C2 | H6 | 110.984 | O1 | C3 | H7 | 113.003 | |
| O1 | C3 | H8 | 117.738 | C2 | O1 | C3 | 112.936 | |
| H4 | C2 | H5 | 109.492 | H4 | C2 | H6 | 109.280 | |
| H5 | C2 | H6 | 108.909 | H7 | C3 | H8 | 120.013 |