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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -41.746825 |
| Energy at 298.15K | -41.754074 |
| HF Energy | -41.096474 |
| Nuclear repulsion energy | 93.067265 |
| 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 | 3287 | 3121 | 8.98 | |||
| 2 | A | 3256 | 3091 | 1.75 | |||
| 3 | A | 3198 | 3036 | 43.80 | |||
| 4 | A | 3167 | 3007 | 21.49 | |||
| 5 | A | 3101 | 2944 | 57.60 | |||
| 6 | A | 3093 | 2936 | 45.29 | |||
| 7 | A | 1658 | 1574 | 52.13 | |||
| 8 | A | 1543 | 1465 | 0.71 | |||
| 9 | A | 1520 | 1443 | 0.87 | |||
| 10 | A | 1416 | 1345 | 3.50 | |||
| 11 | A | 1348 | 1280 | 3.92 | |||
| 12 | A | 1304 | 1238 | 6.31 | |||
| 13 | A | 1255 | 1192 | 14.57 | |||
| 14 | A | 1224 | 1162 | 13.45 | |||
| 15 | A | 1162 | 1103 | 73.73 | |||
| 16 | A | 1099 | 1044 | 20.16 | |||
| 17 | A | 1079 | 1025 | 22.72 | |||
| 18 | A | 1028 | 976 | 4.79 | |||
| 19 | A | 960 | 911 | 15.91 | |||
| 20 | A | 951 | 903 | 37.98 | |||
| 21 | A | 876 | 832 | 6.78 | |||
| 22 | A | 862 | 818 | 9.61 | |||
| 23 | A | 821 | 779 | 6.13 | |||
| 24 | A | 724 | 687 | 65.11 | |||
| 25 | A | 650 | 618 | 1.13 | |||
| 26 | A | 446 | 423 | 27.23 | |||
| 27 | A | 183 | 174 | 2.13 |
| A | B | C |
|---|---|---|
| 0.26635 | 0.25223 | 0.13830 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.589 | 2.270 | 0.152 |
| C2 | 0.320 | 1.216 | 0.078 |
| H3 | 2.295 | 0.161 | 0.034 |
| C4 | 1.203 | 0.170 | 0.015 |
| O5 | 0.621 | -1.079 | -0.124 |
| H6 | -1.458 | 0.836 | -1.140 |
| H7 | -1.826 | 1.034 | 0.604 |
| C8 | -1.086 | 0.645 | -0.116 |
| H9 | -1.363 | -1.548 | -0.523 |
| H10 | -0.985 | -1.123 | 1.195 |
| C11 | -0.807 | -0.863 | 0.135 |
| H1 | C2 | H3 | C4 | O5 | H6 | H7 | C8 | H9 | H10 | C11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0910 | 2.7155 | 2.1921 | 3.3606 | 2.8141 | 2.7504 | 2.3494 | 4.3415 | 3.8840 | 3.4304 | C2 | 1.0910 | 2.2399 | 1.3698 | 2.3230 | 2.1885 | 2.2165 | 1.5294 | 3.2914 | 2.9022 | 2.3652 | H3 | 2.7155 | 2.2399 | 1.0929 | 2.0895 | 3.9903 | 4.2508 | 3.4187 | 4.0761 | 3.7094 | 3.2684 | C4 | 2.1921 | 1.3698 | 1.0929 | 1.3849 | 2.9758 | 3.2038 | 2.3406 | 3.1344 | 2.8025 | 2.2628 | O5 | 3.3606 | 2.3230 | 2.0895 | 1.3849 | 3.0031 | 3.3136 | 2.4254 | 2.0771 | 2.0792 | 1.4670 | H6 | 2.8141 | 2.1885 | 3.9903 | 2.9758 | 3.0031 | 1.7937 | 1.1063 | 2.4644 | 3.0849 | 2.2219 | H7 | 2.7504 | 2.2165 | 4.2508 | 3.2038 | 3.3136 | 1.7937 | 1.1036 | 2.8556 | 2.3896 | 2.2038 | C8 | 2.3494 | 1.5294 | 3.4187 | 2.3406 | 2.4254 | 1.1063 | 1.1036 | 2.2478 | 2.2037 | 1.5539 | H9 | 4.3415 | 3.2914 | 4.0761 | 3.1344 | 2.0771 | 2.4644 | 2.8556 | 2.2478 | 1.8104 | 1.1013 | H10 | 3.8840 | 2.9022 | 3.7094 | 2.8025 | 2.0792 | 3.0849 | 2.3896 | 2.2037 | 1.8104 | 1.1060 | C11 | 3.4304 | 2.3652 | 3.2684 | 2.2628 | 1.4670 | 2.2219 | 2.2038 | 1.5539 | 1.1013 | 1.1060 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.578 | H1 | C2 | C8 | 126.611 | |
| C2 | C4 | H3 | 130.541 | C2 | C4 | O5 | 114.978 | |
| C2 | C8 | H6 | 111.252 | C2 | C8 | H7 | 113.684 | |
| C2 | C8 | C11 | 100.185 | H3 | C4 | O5 | 114.466 | |
| C4 | C2 | C8 | 107.542 | C4 | O5 | C11 | 104.976 | |
| O5 | C11 | C8 | 106.776 | O5 | C11 | H9 | 107.084 | |
| O5 | C11 | H10 | 106.982 | H6 | C8 | H7 | 108.515 | |
| H6 | C8 | C11 | 112.188 | H7 | C8 | C11 | 110.912 | |
| C8 | C11 | H9 | 114.612 | C8 | C11 | H10 | 110.768 | |
| H9 | C11 | H10 | 110.212 |