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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 | -230.545341 |
| Energy at 298.15K | -230.552654 |
| HF Energy | -229.797114 |
| Nuclear repulsion energy | 174.641060 |
| 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 | 3349 | 3129 | 5.55 | |||
| 2 | A | 3321 | 3103 | 2.82 | |||
| 3 | A | 3229 | 3017 | 30.25 | |||
| 4 | A | 3192 | 2983 | 19.31 | |||
| 5 | A | 3131 | 2925 | 44.40 | |||
| 6 | A | 3123 | 2918 | 34.15 | |||
| 7 | A | 1701 | 1590 | 42.46 | |||
| 8 | A | 1572 | 1469 | 0.25 | |||
| 9 | A | 1550 | 1449 | 0.24 | |||
| 10 | A | 1444 | 1350 | 2.79 | |||
| 11 | A | 1372 | 1282 | 4.22 | |||
| 12 | A | 1341 | 1253 | 5.58 | |||
| 13 | A | 1275 | 1191 | 13.04 | |||
| 14 | A | 1243 | 1161 | 14.09 | |||
| 15 | A | 1191 | 1113 | 46.47 | |||
| 16 | A | 1122 | 1049 | 34.66 | |||
| 17 | A | 1102 | 1030 | 20.61 | |||
| 18 | A | 1041 | 973 | 4.91 | |||
| 19 | A | 974 | 910 | 10.11 | |||
| 20 | A | 970 | 907 | 33.22 | |||
| 21 | A | 908 | 848 | 3.82 | |||
| 22 | A | 876 | 819 | 7.68 | |||
| 23 | A | 844 | 789 | 7.06 | |||
| 24 | A | 733 | 685 | 31.97 | |||
| 25 | A | 669 | 625 | 1.01 | |||
| 26 | A | 454 | 424 | 22.01 | |||
| 27 | A | 169 | 158 | 1.99 |
| A | B | C |
|---|---|---|
| 0.27237 | 0.26044 | 0.14183 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.875 | 2.139 | 0.135 |
| C2 | 0.477 | 1.141 | 0.076 |
| H3 | 2.267 | -0.128 | 0.033 |
| C4 | 1.199 | 0.017 | 0.013 |
| O5 | 0.468 | -1.138 | -0.115 |
| H6 | -1.321 | 1.022 | -1.112 |
| H7 | -1.645 | 1.252 | 0.604 |
| C8 | -0.973 | 0.773 | -0.107 |
| H9 | -1.538 | -1.328 | -0.539 |
| H10 | -1.145 | -0.985 | 1.161 |
| C11 | -0.908 | -0.742 | 0.124 |
| H1 | C2 | H3 | C4 | O5 | H6 | H7 | C8 | H9 | H10 | C11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0759 | 2.6620 | 2.1501 | 3.3114 | 2.7616 | 2.7120 | 2.3105 | 4.2777 | 3.8591 | 3.3880 | C2 | 1.0759 | 2.1943 | 1.3373 | 2.2868 | 2.1587 | 2.1892 | 1.5071 | 3.2460 | 2.8858 | 2.3380 | H3 | 2.6620 | 2.1943 | 1.0781 | 2.0683 | 3.9380 | 4.1868 | 3.3656 | 4.0305 | 3.6938 | 3.2351 | C4 | 2.1501 | 1.3373 | 1.0781 | 1.3724 | 2.9368 | 3.1558 | 2.3026 | 3.0988 | 2.7952 | 2.2420 | O5 | 3.3114 | 2.2868 | 2.0683 | 1.3724 | 2.9764 | 3.2696 | 2.3933 | 2.0590 | 2.0617 | 1.4517 | H6 | 2.7616 | 2.1587 | 3.9380 | 2.9368 | 2.9764 | 1.7609 | 1.0924 | 2.4285 | 3.0374 | 2.1924 | H7 | 2.7120 | 2.1892 | 4.1868 | 3.1558 | 3.2696 | 1.7609 | 1.0887 | 2.8241 | 2.3594 | 2.1790 | C8 | 2.3105 | 1.5071 | 3.3656 | 2.3026 | 2.3933 | 1.0924 | 1.0887 | 2.2187 | 2.1747 | 1.5337 | H9 | 4.2777 | 3.2460 | 4.0305 | 3.0988 | 2.0590 | 2.4285 | 2.8241 | 2.2187 | 1.7784 | 1.0861 | H10 | 3.8591 | 2.8858 | 3.6938 | 2.7952 | 2.0617 | 3.0374 | 2.3594 | 2.1747 | 1.7784 | 1.0916 | C11 | 3.3880 | 2.3380 | 3.2351 | 2.2420 | 1.4517 | 2.1924 | 2.1790 | 1.5337 | 1.0861 | 1.0916 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.643 | H1 | C2 | C8 | 126.073 | |
| C2 | C4 | H3 | 130.280 | C2 | C4 | O5 | 115.110 | |
| C2 | C8 | H6 | 111.284 | C2 | C8 | H7 | 114.022 | |
| C2 | C8 | C11 | 100.504 | H3 | C4 | O5 | 114.605 | |
| C4 | C2 | C8 | 107.950 | C4 | O5 | C11 | 105.066 | |
| O5 | C11 | C8 | 106.547 | O5 | C11 | H9 | 107.581 | |
| O5 | C11 | H10 | 107.474 | H6 | C8 | H7 | 107.672 | |
| H6 | C8 | C11 | 112.107 | H7 | C8 | C11 | 111.251 | |
| C8 | C11 | H9 | 114.673 | C8 | C11 | H10 | 110.737 | |
| H9 | C11 | H10 | 109.501 |