| |
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 | -303.965735 |
| Energy at 298.15K | -303.970336 |
| HF Energy | -303.367781 |
| Nuclear repulsion energy | 210.090446 |
| 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 | 3290 | 3176 | 2.86 | |||
| 2 | A | 3170 | 3060 | 0.26 | |||
| 3 | A | 3166 | 3056 | 3.63 | |||
| 4 | A | 3086 | 2979 | 4.38 | |||
| 5 | A | 1798 | 1736 | 97.62 | |||
| 6 | A | 1688 | 1629 | 397.01 | |||
| 7 | A | 1498 | 1446 | 19.10 | |||
| 8 | A | 1458 | 1407 | 3.10 | |||
| 9 | A | 1270 | 1226 | 10.81 | |||
| 10 | A | 1198 | 1156 | 53.00 | |||
| 11 | A | 1127 | 1087 | 0.44 | |||
| 12 | A | 1000 | 965 | 2.82 | |||
| 13 | A | 957 | 924 | 52.55 | |||
| 14 | A | 903 | 872 | 103.67 | |||
| 15 | A | 846 | 817 | 69.75 | |||
| 16 | A | 804 | 776 | 95.06 | |||
| 17 | A | 730 | 704 | 195.18 | |||
| 18 | A | 723 | 698 | 1.14 | |||
| 19 | A | 635 | 613 | 1.65 | |||
| 20 | A | 495 | 477 | 4.08 | |||
| 21 | A | 493 | 476 | 4.38 | |||
| 22 | A | 423 | 409 | 4.47 | |||
| 23 | A | 296 | 285 | 0.90 | |||
| 24 | A | 124 | 119 | 0.05 |
| A | B | C |
|---|---|---|
| 0.38506 | 0.08601 | 0.07129 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -2.339 | -0.139 | -0.000 |
| H2 | -2.773 | -1.140 | -0.000 |
| H3 | -3.006 | 0.724 | -0.001 |
| O4 | 0.033 | -1.030 | 0.000 |
| C5 | 1.097 | 0.006 | -0.000 |
| O6 | 2.315 | -0.168 | -0.000 |
| C7 | 0.047 | 1.165 | 0.000 |
| H8 | 0.084 | 1.791 | -0.905 |
| H9 | 0.084 | 1.791 | 0.905 |
| C10 | -1.000 | 0.038 | 0.000 |
| C1 | H2 | H3 | O4 | C5 | O6 | C7 | H8 | H9 | C10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0908 | 1.0908 | 2.5332 | 3.4391 | 4.6536 | 2.7195 | 3.2273 | 3.2275 | 1.3503 | H2 | 1.0908 | 1.8788 | 2.8075 | 4.0360 | 5.1792 | 3.6424 | 4.1918 | 4.1919 | 2.1282 | H3 | 1.0908 | 1.8788 | 3.5080 | 4.1651 | 5.3945 | 3.0846 | 3.3916 | 3.3920 | 2.1195 | O4 | 2.5332 | 2.8075 | 3.5080 | 1.4851 | 2.4390 | 2.1948 | 2.9627 | 2.9622 | 1.4854 | C5 | 3.4391 | 4.0360 | 4.1651 | 1.4851 | 1.2299 | 1.5638 | 2.2427 | 2.2427 | 2.0976 | O6 | 4.6536 | 5.1792 | 5.3945 | 2.4390 | 1.2299 | 2.6304 | 3.1034 | 3.1036 | 3.3213 | C7 | 2.7195 | 3.6424 | 3.0846 | 2.1948 | 1.5638 | 2.6304 | 1.1008 | 1.1008 | 1.5389 | H8 | 3.2273 | 4.1918 | 3.3916 | 2.9627 | 2.2427 | 3.1034 | 1.1008 | 1.8100 | 2.2512 | H9 | 3.2275 | 4.1919 | 3.3920 | 2.9622 | 2.2427 | 3.1036 | 1.1008 | 1.8100 | 2.2511 | C10 | 1.3503 | 2.1282 | 2.1195 | 1.4854 | 2.0976 | 3.3213 | 1.5389 | 2.2512 | 2.2511 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C10 | O4 | 126.517 | C1 | C10 | C7 | 140.443 | |
| H2 | C1 | H3 | 118.896 | H2 | C1 | C10 | 120.970 | |
| H3 | C1 | C10 | 120.134 | O4 | C5 | O6 | 127.627 | |
| O4 | C5 | C7 | 92.048 | O4 | C10 | C7 | 93.039 | |
| C5 | O4 | C10 | 89.842 | C5 | C7 | H8 | 113.498 | |
| C5 | C7 | H9 | 113.495 | C5 | C7 | C10 | 85.070 | |
| O6 | C5 | C7 | 140.324 | H8 | C7 | H9 | 110.596 | |
| H8 | C7 | C10 | 116.053 | H9 | C7 | C10 | 116.047 |