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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 | -231.336553 |
| Energy at 298.15K | -231.344950 |
| Nuclear repulsion energy | 176.344790 |
| 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 | 3293 | 3151 | 10.76 | |||
| 2 | A | 3200 | 3062 | 21.74 | |||
| 3 | A | 3192 | 3054 | 1.89 | |||
| 4 | A | 3158 | 3021 | 19.02 | |||
| 5 | A | 3137 | 3002 | 29.61 | |||
| 6 | A | 3133 | 2997 | 37.11 | |||
| 7 | A | 3061 | 2928 | 26.63 | |||
| 8 | A | 3054 | 2922 | 28.84 | |||
| 9 | A | 1718 | 1644 | 51.90 | |||
| 10 | A | 1580 | 1511 | 0.59 | |||
| 11 | A | 1574 | 1506 | 17.19 | |||
| 12 | A | 1562 | 1495 | 6.95 | |||
| 13 | A | 1552 | 1485 | 8.81 | |||
| 14 | A | 1516 | 1450 | 1.32 | |||
| 15 | A | 1487 | 1423 | 7.73 | |||
| 16 | A | 1471 | 1408 | 4.66 | |||
| 17 | A | 1290 | 1234 | 116.30 | |||
| 18 | A | 1205 | 1153 | 5.09 | |||
| 19 | A | 1169 | 1119 | 2.79 | |||
| 20 | A | 1119 | 1071 | 0.71 | |||
| 21 | A | 1060 | 1014 | 12.12 | |||
| 22 | A | 1050 | 1005 | 80.32 | |||
| 23 | A | 928 | 888 | 6.14 | |||
| 24 | A | 851 | 814 | 65.48 | |||
| 25 | A | 780 | 746 | 6.79 | |||
| 26 | A | 744 | 712 | 7.30 | |||
| 27 | A | 531 | 508 | 3.98 | |||
| 28 | A | 461 | 441 | 7.16 | |||
| 29 | A | 416 | 398 | 0.96 | |||
| 30 | A | 293 | 280 | 2.37 | |||
| 31 | A | 220 | 211 | 2.25 | |||
| 32 | A | 175 | 167 | 1.42 | |||
| 33 | A | 72 | 69 | 9.99 |
| A | B | C |
|---|---|---|
| 0.25895 | 0.13593 | 0.09692 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.874 | -0.051 | 0.241 |
| H2 | 1.784 | -0.142 | 1.333 |
| H3 | 2.715 | -0.649 | -0.116 |
| H4 | 2.024 | 1.002 | -0.034 |
| O5 | 0.694 | -0.627 | -0.432 |
| C6 | -0.694 | 1.425 | -0.038 |
| H7 | -0.119 | 1.880 | 0.781 |
| H8 | -0.330 | 1.847 | -0.986 |
| H9 | -1.746 | 1.710 | 0.090 |
| C10 | -0.575 | -0.086 | -0.056 |
| C11 | -1.584 | -0.955 | 0.168 |
| H12 | -2.593 | -0.603 | 0.368 |
| H13 | -1.409 | -2.027 | 0.131 |
| C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | C11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0991 | 1.0923 | 1.0979 | 1.4764 | 2.9749 | 2.8265 | 3.1563 | 4.0281 | 2.4668 | 3.5745 | 4.5030 | 3.8340 | H2 | 1.0991 | 1.7954 | 1.7980 | 2.1310 | 3.2368 | 2.8309 | 3.7149 | 4.1756 | 2.7378 | 3.6548 | 4.5061 | 3.8985 | H3 | 1.0923 | 1.7954 | 1.7914 | 2.0460 | 3.9910 | 3.9026 | 4.0318 | 5.0504 | 3.3380 | 4.3188 | 5.3304 | 4.3557 | H4 | 1.0979 | 1.7980 | 1.7914 | 2.1406 | 2.7506 | 2.4547 | 2.6758 | 3.8376 | 2.8168 | 4.1087 | 4.9044 | 4.5813 | O5 | 1.4764 | 2.1310 | 2.0460 | 2.1406 | 2.5085 | 2.9016 | 2.7341 | 3.4188 | 1.4297 | 2.3778 | 3.3830 | 2.5884 | C6 | 2.9749 | 3.2368 | 3.9910 | 2.7506 | 2.5085 | 1.0997 | 1.0994 | 1.0973 | 1.5152 | 2.5488 | 2.8077 | 3.5293 | H7 | 2.8265 | 2.8309 | 3.9026 | 2.4547 | 2.9016 | 1.0997 | 1.7796 | 1.7756 | 2.1843 | 3.2490 | 3.5295 | 4.1657 | H8 | 3.1563 | 3.7149 | 4.0318 | 2.6758 | 2.7341 | 1.0994 | 1.7796 | 1.7837 | 2.1586 | 3.2793 | 3.5996 | 4.1738 | H9 | 4.0281 | 4.1756 | 5.0504 | 3.8376 | 3.4188 | 1.0973 | 1.7756 | 1.7837 | 2.1489 | 2.6711 | 2.4790 | 3.7527 | C10 | 2.4668 | 2.7378 | 3.3380 | 2.8168 | 1.4297 | 1.5152 | 2.1843 | 2.1586 | 2.1489 | 1.3504 | 2.1264 | 2.1217 | C11 | 3.5745 | 3.6548 | 4.3188 | 4.1087 | 2.3778 | 2.5488 | 3.2490 | 3.2793 | 2.6711 | 1.3504 | 1.0877 | 1.0871 | H12 | 4.5030 | 4.5061 | 5.3304 | 4.9044 | 3.3830 | 2.8077 | 3.5295 | 3.5996 | 2.4790 | 2.1264 | 1.0877 | 1.8671 | H13 | 3.8340 | 3.8985 | 4.3557 | 4.5813 | 2.5884 | 3.5293 | 4.1657 | 4.1738 | 3.7527 | 2.1217 | 1.0871 | 1.8671 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O5 | C10 | 116.161 | H2 | C1 | H3 | 110.028 | |
| H2 | C1 | H4 | 109.851 | H2 | C1 | O5 | 110.822 | |
| H3 | C1 | H4 | 109.752 | H3 | C1 | O5 | 104.605 | |
| H4 | C1 | O5 | 111.668 | O5 | C10 | C6 | 116.789 | |
| O5 | C10 | C11 | 117.557 | C6 | C10 | C11 | 125.504 | |
| H7 | C6 | H8 | 108.048 | H7 | C6 | H9 | 107.847 | |
| H7 | C6 | C10 | 112.326 | H8 | C6 | H9 | 108.586 | |
| H8 | C6 | C10 | 110.283 | H9 | C6 | C10 | 109.646 | |
| C10 | C11 | H12 | 121.045 | C10 | C11 | H13 | 120.633 | |
| H12 | C11 | H13 | 118.306 |