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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -192.587735 |
| Energy at 298.15K | -192.594710 |
| HF Energy | -191.923895 |
| Nuclear repulsion energy | 123.449140 |
| 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 | 3811 | 3685 | ||||
| 2 | A | 3264 | 3156 | ||||
| 3 | A | 3249 | 3141 | ||||
| 4 | A | 3162 | 3057 | ||||
| 5 | A | 3150 | 3045 | ||||
| 6 | A | 3125 | 3022 | ||||
| 7 | A | 1512 | 1462 | ||||
| 8 | A | 1439 | 1391 | ||||
| 9 | A | 1417 | 1370 | ||||
| 10 | A | 1318 | 1274 | ||||
| 11 | A | 1236 | 1196 | ||||
| 12 | A | 1189 | 1149 | ||||
| 13 | A | 1186 | 1147 | ||||
| 14 | A | 1122 | 1085 | ||||
| 15 | A | 1058 | 1023 | ||||
| 16 | A | 1045 | 1010 | ||||
| 17 | A | 992 | 959 | ||||
| 18 | A | 938 | 907 | ||||
| 19 | A | 833 | 805 | ||||
| 20 | A | 813 | 786 | ||||
| 21 | A | 753 | 728 | ||||
| 22 | A | 405 | 391 | ||||
| 23 | A | 400 | 387 | ||||
| 24 | A | 336 | 325 |
| A | B | C |
|---|---|---|
| 0.54798 | 0.22842 | 0.19677 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.243 | -0.013 | 0.488 |
| C2 | 0.913 | -0.750 | -0.136 |
| C3 | 0.889 | 0.780 | -0.140 |
| O4 | -1.465 | -0.113 | -0.201 |
| H5 | -0.313 | -0.014 | 1.587 |
| H6 | 1.627 | -1.264 | 0.518 |
| H7 | 0.697 | -1.247 | -1.089 |
| H8 | 1.586 | 1.317 | 0.515 |
| H9 | 0.670 | 1.265 | -1.099 |
| H10 | -1.898 | 0.747 | -0.097 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5057 | 1.5183 | 1.4063 | 1.1018 | 2.2490 | 2.2112 | 2.2616 | 2.2323 | 1.9131 | C2 | 1.5057 | 1.5308 | 2.4627 | 2.2393 | 1.0958 | 1.0958 | 2.2696 | 2.2462 | 3.1850 | C3 | 1.5183 | 1.5308 | 2.5191 | 2.2491 | 2.2702 | 2.2473 | 1.0966 | 1.0965 | 2.7878 | O4 | 1.4063 | 2.4627 | 2.5191 | 2.1292 | 3.3761 | 2.5978 | 3.4449 | 2.6952 | 0.9685 | H5 | 1.1018 | 2.2393 | 2.2491 | 2.1292 | 2.5429 | 3.1144 | 2.5546 | 3.1329 | 2.4348 | H6 | 2.2490 | 1.0958 | 2.2702 | 3.3761 | 2.5429 | 1.8560 | 2.5810 | 3.1498 | 4.1041 | H7 | 2.2112 | 1.0958 | 2.2473 | 2.5978 | 3.1144 | 1.8560 | 3.1529 | 2.5126 | 3.4196 | H8 | 2.2616 | 2.2696 | 1.0966 | 3.4449 | 2.5546 | 2.5810 | 3.1529 | 1.8566 | 3.5830 | H9 | 2.2323 | 2.2462 | 1.0965 | 2.6952 | 3.1329 | 3.1498 | 2.5126 | 1.8566 | 2.8046 | H10 | 1.9131 | 3.1850 | 2.7878 | 0.9685 | 2.4348 | 4.1041 | 3.4196 | 3.5830 | 2.8046 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.995 | C1 | C2 | H6 | 118.805 | |
| C1 | C2 | H7 | 115.512 | C1 | C3 | C2 | 59.184 | |
| C1 | C3 | H8 | 118.861 | C1 | C3 | H9 | 116.303 | |
| C1 | O4 | H10 | 105.857 | C2 | C1 | C3 | 60.821 | |
| C2 | C1 | O4 | 115.448 | C2 | C1 | H5 | 117.519 | |
| C2 | C3 | H8 | 118.570 | C2 | C3 | H9 | 116.537 | |
| C3 | C1 | O4 | 118.883 | C3 | C1 | H5 | 117.394 | |
| C3 | C2 | H6 | 118.675 | C3 | C2 | H7 | 116.675 | |
| O4 | C1 | H5 | 115.651 | H6 | C2 | H7 | 115.747 | |
| H8 | C3 | H9 | 115.683 |