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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 | -231.730598 |
| Energy at 298.15K | -231.739052 |
| HF Energy | -230.965055 |
| Nuclear repulsion energy | 174.256594 |
| 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 | 3383 | 3161 | 4.95 | |||
| 2 | A | 3274 | 3060 | 0.33 | |||
| 3 | A | 3255 | 3042 | 19.25 | |||
| 4 | A | 3244 | 3032 | 19.43 | |||
| 5 | A | 3222 | 3010 | 20.84 | |||
| 6 | A | 3149 | 2942 | 44.08 | |||
| 7 | A | 3145 | 2939 | 12.45 | |||
| 8 | A | 3093 | 2890 | 47.56 | |||
| 9 | A | 1750 | 1636 | 113.49 | |||
| 10 | A | 1587 | 1483 | 6.21 | |||
| 11 | A | 1564 | 1461 | 2.79 | |||
| 12 | A | 1547 | 1446 | 4.34 | |||
| 13 | A | 1491 | 1394 | 9.16 | |||
| 14 | A | 1469 | 1373 | 43.20 | |||
| 15 | A | 1436 | 1341 | 49.35 | |||
| 16 | A | 1373 | 1283 | 3.41 | |||
| 17 | A | 1337 | 1250 | 0.32 | |||
| 18 | A | 1251 | 1169 | 170.65 | |||
| 19 | A | 1217 | 1137 | 36.49 | |||
| 20 | A | 1184 | 1107 | 94.95 | |||
| 21 | A | 1127 | 1054 | 19.84 | |||
| 22 | A | 1013 | 947 | 10.70 | |||
| 23 | A | 992 | 927 | 21.74 | |||
| 24 | A | 881 | 823 | 6.18 | |||
| 25 | A | 845 | 790 | 0.49 | |||
| 26 | A | 821 | 767 | 47.45 | |||
| 27 | A | 723 | 676 | 1.55 | |||
| 28 | A | 501 | 468 | 1.89 | |||
| 29 | A | 445 | 416 | 1.65 | |||
| 30 | A | 272 | 255 | 0.77 | |||
| 31 | A | 219 | 205 | 0.67 | |||
| 32 | A | 88 | 82 | 3.24 | |||
| 33 | A | 64 | 60 | 1.03 |
| A | B | C |
|---|---|---|
| 0.79708 | 0.07923 | 0.07459 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -2.435 | -0.283 | 0.071 |
| H2 | -2.467 | -1.344 | 0.261 |
| H3 | -3.358 | 0.267 | 0.005 |
| C4 | -1.273 | 0.348 | -0.103 |
| H5 | -1.214 | 1.416 | -0.292 |
| O6 | -0.078 | -0.316 | -0.096 |
| C7 | 1.056 | 0.521 | 0.142 |
| H8 | 1.006 | 0.934 | 1.153 |
| H9 | 1.052 | 1.356 | -0.564 |
| C10 | 2.289 | -0.330 | -0.036 |
| H11 | 2.277 | -1.159 | 0.666 |
| H12 | 2.324 | -0.732 | -1.045 |
| H13 | 3.185 | 0.262 | 0.138 |
| C1 | H2 | H3 | C4 | H5 | O6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0778 | 1.0766 | 1.3340 | 2.1236 | 2.3625 | 3.5824 | 3.8069 | 3.9047 | 4.7252 | 4.8290 | 4.9083 | 5.6463 | H2 | 1.0778 | 1.8580 | 2.1031 | 3.0811 | 2.6251 | 3.9877 | 4.2484 | 4.5117 | 4.8723 | 4.7650 | 5.0039 | 5.8773 | H3 | 1.0766 | 1.8580 | 2.0893 | 2.4503 | 3.3322 | 4.4226 | 4.5614 | 4.5773 | 5.6783 | 5.8496 | 5.8634 | 6.5438 | C4 | 1.3340 | 2.1031 | 2.0893 | 1.0858 | 1.3669 | 2.3475 | 2.6670 | 2.5752 | 3.6265 | 3.9323 | 3.8718 | 4.4649 | H5 | 2.1236 | 3.0811 | 2.4503 | 1.0858 | 2.0806 | 2.4781 | 2.6925 | 2.2826 | 3.9225 | 4.4424 | 4.2066 | 4.5679 | O6 | 2.3625 | 2.6251 | 3.3322 | 1.3669 | 2.0806 | 1.4294 | 2.0735 | 2.0721 | 2.3682 | 2.6150 | 2.6161 | 3.3223 | C7 | 3.5824 | 3.9877 | 4.4226 | 2.3475 | 2.4781 | 1.4294 | 1.0932 | 1.0941 | 1.5090 | 2.1420 | 2.1415 | 2.1449 | H8 | 3.8069 | 4.2484 | 4.5614 | 2.6670 | 2.6925 | 2.0735 | 1.0932 | 1.7687 | 2.1581 | 2.4966 | 3.0563 | 2.4955 | H9 | 3.9047 | 4.5117 | 4.5773 | 2.5752 | 2.2826 | 2.0721 | 1.0941 | 1.7687 | 2.1575 | 3.0566 | 2.4918 | 2.4981 | C10 | 4.7252 | 4.8723 | 5.6783 | 3.6265 | 3.9225 | 2.3682 | 1.5090 | 2.1581 | 2.1575 | 1.0864 | 1.0865 | 1.0879 | H11 | 4.8290 | 4.7650 | 5.8496 | 3.9323 | 4.4424 | 2.6150 | 2.1420 | 2.4966 | 3.0566 | 1.0864 | 1.7645 | 1.7675 | H12 | 4.9083 | 5.0039 | 5.8634 | 3.8718 | 4.2066 | 2.6161 | 2.1415 | 3.0563 | 2.4918 | 1.0865 | 1.7645 | 1.7686 | H13 | 5.6463 | 5.8773 | 6.5438 | 4.4649 | 4.5679 | 3.3223 | 2.1449 | 2.4955 | 2.4981 | 1.0879 | 1.7675 | 1.7686 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | H5 | 122.378 | C1 | C4 | O6 | 122.019 | |
| H2 | C1 | H3 | 119.188 | H2 | C1 | C4 | 121.024 | |
| H3 | C1 | C4 | 119.780 | C4 | O6 | C7 | 114.156 | |
| H5 | C4 | O6 | 115.571 | O6 | C7 | H8 | 109.856 | |
| O6 | C7 | H9 | 109.686 | O6 | C7 | C10 | 107.372 | |
| C7 | C10 | H11 | 110.169 | C7 | C10 | H12 | 110.126 | |
| C7 | C10 | H13 | 110.309 | H8 | C7 | H9 | 107.930 | |
| H8 | C7 | C10 | 111.051 | H9 | C7 | C10 | 110.947 | |
| H11 | C10 | H12 | 108.590 | H11 | C10 | H13 | 108.753 | |
| H12 | C10 | H13 | 108.850 |