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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 | -192.595314 |
| Energy at 298.15K | -192.602331 |
| HF Energy | -191.927146 |
| Nuclear repulsion energy | 123.922022 |
| 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 | 3850 | 3694 | ||||
| 2 | A | 3295 | 3162 | ||||
| 3 | A | 3279 | 3147 | ||||
| 4 | A | 3199 | 3070 | ||||
| 5 | A | 3188 | 3059 | ||||
| 6 | A | 3180 | 3051 | ||||
| 7 | A | 1548 | 1486 | ||||
| 8 | A | 1494 | 1434 | ||||
| 9 | A | 1434 | 1377 | ||||
| 10 | A | 1307 | 1254 | ||||
| 11 | A | 1249 | 1198 | ||||
| 12 | A | 1221 | 1171 | ||||
| 13 | A | 1203 | 1155 | ||||
| 14 | A | 1158 | 1111 | ||||
| 15 | A | 1101 | 1056 | ||||
| 16 | A | 1089 | 1045 | ||||
| 17 | A | 1002 | 962 | ||||
| 18 | A | 954 | 915 | ||||
| 19 | A | 855 | 821 | ||||
| 20 | A | 831 | 797 | ||||
| 21 | A | 769 | 738 | ||||
| 22 | A | 414 | 397 | ||||
| 23 | A | 409 | 393 | ||||
| 24 | A | 328 | 315 |
| A | B | C |
|---|---|---|
| 0.55494 | 0.22903 | 0.19750 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.233 | -0.015 | 0.488 |
| C2 | 0.911 | -0.745 | -0.140 |
| C3 | 0.888 | 0.777 | -0.137 |
| O4 | -1.467 | -0.112 | -0.196 |
| H5 | -0.313 | -0.024 | 1.572 |
| H6 | 1.617 | -1.255 | 0.504 |
| H7 | 0.701 | -1.236 | -1.082 |
| H8 | 1.573 | 1.307 | 0.513 |
| H9 | 0.674 | 1.264 | -1.081 |
| H10 | -1.915 | 0.740 | -0.120 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4950 | 1.5078 | 1.4140 | 1.0869 | 2.2267 | 2.1970 | 2.2383 | 2.2181 | 1.9417 | C2 | 1.4950 | 1.5219 | 2.4610 | 2.2242 | 1.0830 | 1.0827 | 2.2530 | 2.2310 | 3.1929 | C3 | 1.5078 | 1.5219 | 2.5170 | 2.2365 | 2.2519 | 2.2314 | 1.0836 | 1.0834 | 2.8033 | O4 | 1.4140 | 2.4610 | 2.5170 | 2.1133 | 3.3621 | 2.5975 | 3.4286 | 2.6940 | 0.9662 | H5 | 1.0869 | 2.2242 | 2.2365 | 2.1133 | 2.5254 | 3.0884 | 2.5389 | 3.1095 | 2.4521 | H6 | 2.2267 | 1.0830 | 2.2519 | 3.3621 | 2.5254 | 1.8311 | 2.5626 | 3.1219 | 4.1043 | H7 | 2.1970 | 1.0827 | 2.2314 | 2.5975 | 3.0884 | 1.8311 | 3.1262 | 2.5002 | 3.4174 | H8 | 2.2383 | 2.2530 | 1.0836 | 3.4286 | 2.5389 | 2.5626 | 3.1262 | 1.8310 | 3.5902 | H9 | 2.2181 | 2.2310 | 1.0834 | 2.6940 | 3.1095 | 3.1219 | 2.5002 | 1.8310 | 2.8114 | H10 | 1.9417 | 3.1929 | 2.8033 | 0.9662 | 2.4521 | 4.1043 | 3.4174 | 3.5902 | 2.8114 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.963 | C1 | C2 | H6 | 118.607 | |
| C1 | C2 | H7 | 116.001 | C1 | C3 | C2 | 59.133 | |
| C1 | C3 | H8 | 118.559 | C1 | C3 | H9 | 116.795 | |
| C1 | O4 | H10 | 107.846 | C2 | C1 | C3 | 60.905 | |
| C2 | C1 | O4 | 115.532 | C2 | C1 | H5 | 118.097 | |
| C2 | C3 | H8 | 118.733 | C2 | C3 | H9 | 116.806 | |
| C3 | C1 | O4 | 118.926 | C3 | C1 | H5 | 118.165 | |
| C3 | C2 | H6 | 118.684 | C3 | C2 | H7 | 116.885 | |
| O4 | C1 | H5 | 114.714 | H6 | C2 | H7 | 115.453 | |
| H8 | C3 | H9 | 115.329 |