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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 | -192.608117 |
| Energy at 298.15K | -192.615122 |
| HF Energy | -191.945560 |
| Nuclear repulsion energy | 123.921901 |
| 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 | 3792 | 3650 | ||||
| 2 | A | 3229 | 3109 | ||||
| 3 | A | 3212 | 3092 | ||||
| 4 | A | 3134 | 3017 | ||||
| 5 | A | 3122 | 3006 | ||||
| 6 | A | 3106 | 2990 | ||||
| 7 | A | 1530 | 1473 | ||||
| 8 | A | 1471 | 1416 | ||||
| 9 | A | 1436 | 1382 | ||||
| 10 | A | 1333 | 1283 | ||||
| 11 | A | 1243 | 1197 | ||||
| 12 | A | 1207 | 1162 | ||||
| 13 | A | 1202 | 1157 | ||||
| 14 | A | 1135 | 1093 | ||||
| 15 | A | 1074 | 1034 | ||||
| 16 | A | 1061 | 1021 | ||||
| 17 | A | 1000 | 963 | ||||
| 18 | A | 945 | 909 | ||||
| 19 | A | 846 | 815 | ||||
| 20 | A | 823 | 793 | ||||
| 21 | A | 766 | 737 | ||||
| 22 | A | 416 | 401 | ||||
| 23 | A | 409 | 393 | ||||
| 24 | A | 333 | 321 |
| A | B | C |
|---|---|---|
| 0.55263 | 0.22983 | 0.19797 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.239 | -0.017 | 0.487 |
| C2 | 0.910 | -0.746 | -0.140 |
| C3 | 0.887 | 0.779 | -0.136 |
| O4 | -1.462 | -0.111 | -0.197 |
| H5 | -0.315 | -0.024 | 1.578 |
| H6 | 1.620 | -1.260 | 0.504 |
| H7 | 0.694 | -1.236 | -1.087 |
| H8 | 1.577 | 1.310 | 0.517 |
| H9 | 0.669 | 1.266 | -1.085 |
| H10 | -1.900 | 0.742 | -0.120 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4984 | 1.5129 | 1.4043 | 1.0934 | 2.2363 | 2.1984 | 2.2497 | 2.2232 | 1.9250 | C2 | 1.4984 | 1.5254 | 2.4559 | 2.2302 | 1.0879 | 1.0876 | 2.2597 | 2.2361 | 3.1802 | C3 | 1.5129 | 1.5254 | 2.5118 | 2.2420 | 2.2597 | 2.2363 | 1.0886 | 1.0884 | 2.7870 | O4 | 1.4043 | 2.4559 | 2.5118 | 2.1148 | 3.3630 | 2.5891 | 3.4297 | 2.6879 | 0.9626 | H5 | 1.0934 | 2.2302 | 2.2420 | 2.1148 | 2.5348 | 3.0963 | 2.5471 | 3.1183 | 2.4459 | H6 | 2.2363 | 1.0879 | 2.2597 | 3.3630 | 2.5348 | 1.8412 | 2.5710 | 3.1323 | 4.0979 | H7 | 2.1984 | 1.0876 | 2.2363 | 2.5891 | 3.0963 | 1.8412 | 3.1360 | 2.5023 | 3.4027 | H8 | 2.2497 | 2.2597 | 1.0886 | 3.4297 | 2.5471 | 2.5710 | 3.1360 | 1.8412 | 3.5803 | H9 | 2.2232 | 2.2361 | 1.0884 | 2.6879 | 3.1183 | 3.1323 | 2.5023 | 1.8412 | 2.7942 | H10 | 1.9250 | 3.1802 | 2.7870 | 0.9626 | 2.4459 | 4.0979 | 3.4027 | 3.5803 | 2.7942 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.036 | C1 | C2 | H6 | 118.837 | |
| C1 | C2 | H7 | 115.543 | C1 | C3 | C2 | 59.096 | |
| C1 | C3 | H8 | 118.805 | C1 | C3 | H9 | 116.498 | |
| C1 | O4 | H10 | 107.361 | C2 | C1 | C3 | 60.868 | |
| C2 | C1 | O4 | 115.538 | C2 | C1 | H5 | 117.904 | |
| C2 | C3 | H8 | 118.688 | C2 | C3 | H9 | 116.638 | |
| C3 | C1 | O4 | 118.821 | C3 | C1 | H5 | 117.785 | |
| C3 | C2 | H6 | 118.735 | C3 | C2 | H7 | 116.712 | |
| O4 | C1 | H5 | 115.150 | H6 | C2 | H7 | 115.634 | |
| H8 | C3 | H9 | 115.500 |