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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 | -153.920114 |
| Energy at 298.15K | -153.925151 |
| HF Energy | -153.468621 |
| Nuclear repulsion energy | 74.723803 |
| 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 | 3865 | 3681 | 61.60 | |||
| 2 | A | 3199 | 3047 | 23.96 | |||
| 3 | A | 3166 | 3015 | 37.20 | |||
| 4 | A | 3146 | 2996 | 17.01 | |||
| 5 | A | 3050 | 2905 | 28.43 | |||
| 6 | A | 1497 | 1426 | 6.94 | |||
| 7 | A | 1476 | 1406 | 18.54 | |||
| 8 | A | 1464 | 1395 | 5.91 | |||
| 9 | A | 1389 | 1323 | 0.15 | |||
| 10 | A | 1299 | 1238 | 142.44 | |||
| 11 | A | 1229 | 1171 | 26.17 | |||
| 12 | A | 1075 | 1024 | 21.46 | |||
| 13 | A | 1039 | 990 | 6.68 | |||
| 14 | A | 946 | 901 | 10.70 | |||
| 15 | A | 660 | 629 | 13.64 | |||
| 16 | A | 412 | 393 | 10.29 | |||
| 17 | A | 379 | 361 | 123.67 | |||
| 18 | A | 189 | 180 | 3.34 |
| A | B | C |
|---|---|---|
| 1.50043 | 0.31588 | 0.27658 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.097 | 0.514 | -0.116 |
| C2 | 1.227 | -0.165 | 0.014 |
| O3 | -1.164 | -0.347 | 0.023 |
| H4 | -0.227 | 1.529 | 0.287 |
| H5 | 1.276 | -1.035 | -0.661 |
| H6 | 2.043 | 0.528 | -0.246 |
| H7 | 1.404 | -0.535 | 1.044 |
| H8 | -1.967 | 0.190 | 0.005 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4930 | 1.3780 | 1.0998 | 2.1404 | 2.1430 | 2.1675 | 1.9024 | C2 | 1.4930 | 2.3973 | 2.2487 | 1.1027 | 1.1011 | 1.1084 | 3.2136 | O3 | 1.3780 | 2.3973 | 2.1127 | 2.6258 | 3.3341 | 2.7696 | 0.9663 | H4 | 1.0998 | 2.2487 | 2.1127 | 3.1199 | 2.5373 | 2.7371 | 2.2136 | H5 | 2.1404 | 1.1027 | 2.6258 | 3.1199 | 1.7897 | 1.7813 | 3.5304 | H6 | 2.1430 | 1.1011 | 3.3341 | 2.5373 | 1.7897 | 1.7885 | 4.0317 | H7 | 2.1675 | 1.1084 | 2.7696 | 2.7371 | 1.7813 | 1.7885 | 3.6014 | H8 | 1.9024 | 3.2136 | 0.9663 | 2.2136 | 3.5304 | 4.0317 | 3.6014 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.190 | C1 | C2 | H6 | 110.495 | |
| C1 | C2 | H7 | 112.013 | C1 | O3 | H8 | 107.178 | |
| C2 | C1 | O3 | 113.174 | C2 | C1 | H4 | 119.521 | |
| O3 | C1 | H4 | 116.559 | H5 | C2 | H6 | 108.596 | |
| H5 | C2 | H7 | 107.341 | H6 | C2 | H7 | 108.084 |