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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 | -234.452713 |
| Energy at 298.15K | -234.445726 |
| HF Energy | -234.660660 |
| Nuclear repulsion energy | 234.568685 |
| 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 | 3203 | 3091 | 30.19 | |||
| 2 | A | 3177 | 3066 | 7.89 | |||
| 3 | A | 3093 | 2985 | 26.58 | |||
| 4 | A | 3091 | 2983 | 49.79 | |||
| 5 | A | 3053 | 2946 | 37.64 | |||
| 6 | A | 3047 | 2940 | 37.06 | |||
| 7 | A | 3024 | 2919 | 35.95 | |||
| 8 | A | 3019 | 2913 | 7.00 | |||
| 9 | A | 2990 | 2886 | 23.79 | |||
| 10 | A | 2990 | 2886 | 44.20 | |||
| 11 | A | 1688 | 1629 | 2.98 | |||
| 12 | A | 1502 | 1449 | 5.18 | |||
| 13 | A | 1498 | 1446 | 1.58 | |||
| 14 | A | 1493 | 1441 | 0.16 | |||
| 15 | A | 1487 | 1434 | 0.55 | |||
| 16 | A | 1412 | 1362 | 1.16 | |||
| 17 | A | 1375 | 1327 | 0.13 | |||
| 18 | A | 1373 | 1325 | 4.42 | |||
| 19 | A | 1333 | 1286 | 1.98 | |||
| 20 | A | 1311 | 1265 | 0.41 | |||
| 21 | A | 1295 | 1249 | 3.59 | |||
| 22 | A | 1237 | 1194 | 0.39 | |||
| 23 | A | 1167 | 1126 | 0.05 | |||
| 24 | A | 1147 | 1107 | 2.11 | |||
| 25 | A | 1134 | 1094 | 0.24 | |||
| 26 | A | 1109 | 1070 | 1.35 | |||
| 27 | A | 1068 | 1030 | 1.82 | |||
| 28 | A | 992 | 957 | 6.95 | |||
| 29 | A | 979 | 945 | 0.33 | |||
| 30 | A | 976 | 942 | 0.01 | |||
| 31 | A | 935 | 902 | 4.34 | |||
| 32 | A | 924 | 892 | 3.84 | |||
| 33 | A | 906 | 874 | 0.55 | |||
| 34 | A | 819 | 790 | 0.79 | |||
| 35 | A | 776 | 749 | 0.35 | |||
| 36 | A | 712 | 687 | 25.62 | |||
| 37 | A | 577 | 556 | 2.77 | |||
| 38 | A | 422 | 407 | 0.73 | |||
| 39 | A | 395 | 382 | 0.06 | |||
| 40 | A | 314 | 303 | 0.08 | |||
| 41 | A | 252 | 243 | 0.01 | |||
| 42 | A | 99 | 96 | 0.06 |
| A | B | C |
|---|---|---|
| 0.22386 | 0.10593 | 0.07821 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 2.435 | 1.293 | -0.158 |
| C2 | 1.554 | 0.666 | -0.073 |
| H3 | 2.435 | -1.292 | -0.158 |
| C4 | 1.554 | -0.666 | -0.073 |
| H5 | -0.151 | 1.642 | -0.968 |
| H6 | 0.059 | 2.052 | 0.725 |
| C7 | 0.156 | 1.231 | 0.006 |
| H8 | 0.059 | -2.052 | 0.725 |
| H9 | -0.151 | -1.642 | -0.968 |
| C10 | 0.156 | -1.231 | 0.006 |
| H11 | -0.796 | -0.000 | 1.491 |
| C12 | -0.710 | -0.000 | 0.397 |
| H13 | -2.684 | 0.884 | 0.113 |
| H14 | -2.684 | -0.884 | 0.113 |
| H15 | -2.077 | -0.000 | -1.295 |
| C16 | -2.117 | -0.000 | -0.199 |
| H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0848 | 2.5850 | 2.1494 | 2.7324 | 2.6462 | 2.2864 | 4.1965 | 3.9946 | 3.4044 | 3.8506 | 3.4455 | 5.1421 | 5.5688 | 4.8292 | 4.7319 | C2 | 1.0848 | 2.1494 | 1.3320 | 2.1590 | 2.1889 | 1.5099 | 3.2027 | 3.0060 | 2.3576 | 2.8994 | 2.4061 | 4.2469 | 4.5157 | 3.8883 | 3.7325 | H3 | 2.5850 | 2.1494 | 1.0848 | 3.9946 | 4.1965 | 3.4044 | 2.6461 | 2.7324 | 2.2863 | 3.8505 | 3.4455 | 5.5688 | 5.1421 | 4.8292 | 4.7320 | C4 | 2.1494 | 1.3320 | 1.0848 | 3.0061 | 3.2028 | 2.3576 | 2.1888 | 2.1590 | 1.5099 | 2.8994 | 2.4061 | 4.5157 | 4.2470 | 3.8883 | 3.7325 | H5 | 2.7324 | 2.1590 | 3.9946 | 3.0061 | 1.7553 | 1.1010 | 4.0695 | 3.2846 | 3.0489 | 3.0264 | 2.2076 | 2.8561 | 3.7369 | 2.5521 | 2.6745 | H6 | 2.6462 | 2.1889 | 4.1965 | 3.2028 | 1.7553 | 1.0964 | 4.1039 | 4.0695 | 3.3620 | 2.3509 | 2.2160 | 3.0436 | 4.0644 | 3.5855 | 3.1306 | C7 | 2.2864 | 1.5099 | 3.4044 | 2.3576 | 1.1010 | 1.0964 | 3.3619 | 3.0490 | 2.4612 | 2.1503 | 1.5546 | 2.8621 | 3.5417 | 2.8617 | 2.5921 | H8 | 4.1965 | 3.2027 | 2.6461 | 2.1888 | 4.0695 | 4.1039 | 3.3619 | 1.7553 | 1.0964 | 2.3509 | 2.2160 | 4.0644 | 3.0436 | 3.5855 | 3.1306 | H9 | 3.9946 | 3.0060 | 2.7324 | 2.1590 | 3.2846 | 4.0695 | 3.0490 | 1.7553 | 1.1010 | 3.0264 | 2.2077 | 3.7370 | 2.8562 | 2.5521 | 2.6745 | C10 | 3.4044 | 2.3576 | 2.2863 | 1.5099 | 3.0489 | 3.3620 | 2.4612 | 1.0964 | 1.1010 | 2.1503 | 1.5546 | 3.5417 | 2.8622 | 2.8617 | 2.5922 | H11 | 3.8506 | 2.8994 | 3.8505 | 2.8994 | 3.0264 | 2.3509 | 2.1503 | 2.3509 | 3.0264 | 2.1503 | 1.0970 | 2.4990 | 2.4990 | 3.0660 | 2.1449 | C12 | 3.4455 | 2.4061 | 3.4455 | 2.4061 | 2.2076 | 2.2160 | 1.5546 | 2.2160 | 2.2077 | 1.5546 | 1.0970 | 2.1810 | 2.1810 | 2.1749 | 1.5277 | H13 | 5.1421 | 4.2469 | 5.5688 | 4.5157 | 2.8561 | 3.0436 | 2.8621 | 4.0644 | 3.7370 | 3.5417 | 2.4990 | 2.1810 | 1.7681 | 1.7692 | 1.0955 | H14 | 5.5688 | 4.5157 | 5.1421 | 4.2470 | 3.7369 | 4.0644 | 3.5417 | 3.0436 | 2.8562 | 2.8622 | 2.4990 | 2.1810 | 1.7681 | 1.7692 | 1.0955 | H15 | 4.8292 | 3.8883 | 4.8292 | 3.8883 | 2.5521 | 3.5855 | 2.8617 | 3.5855 | 2.5521 | 2.8617 | 3.0660 | 2.1749 | 1.7692 | 1.7692 | 1.0964 | C16 | 4.7319 | 3.7325 | 4.7320 | 3.7325 | 2.6745 | 3.1306 | 2.5921 | 3.1306 | 2.6745 | 2.5922 | 2.1449 | 1.5277 | 1.0955 | 1.0955 | 1.0964 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.328 | H1 | C2 | C7 | 122.700 | |
| C2 | C4 | H3 | 125.329 | C2 | C4 | C10 | 111.921 | |
| C2 | C7 | H5 | 110.468 | C2 | C7 | H6 | 113.310 | |
| C2 | C7 | C12 | 103.245 | H3 | C4 | C10 | 122.707 | |
| C4 | C2 | C7 | 111.930 | C4 | C10 | H8 | 113.322 | |
| C4 | C10 | H9 | 110.448 | C4 | C10 | C12 | 103.246 | |
| H5 | C7 | H6 | 106.269 | H5 | C7 | C12 | 111.341 | |
| H6 | C7 | C12 | 112.323 | C7 | C12 | C10 | 104.733 | |
| C7 | C12 | H11 | 106.987 | C7 | C12 | C16 | 114.598 | |
| H8 | C10 | H9 | 106.270 | H8 | C10 | C12 | 112.334 | |
| H9 | C10 | C12 | 111.336 | C10 | C12 | H11 | 107.001 | |
| C10 | C12 | C16 | 114.595 | H11 | C12 | C16 | 108.430 | |
| C12 | C16 | H13 | 111.375 | C12 | C16 | H14 | 111.375 | |
| C12 | C16 | H15 | 110.873 | H13 | C16 | H14 | 107.626 | |
| H13 | C16 | H15 | 107.707 | H14 | C16 | H15 | 107.707 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | H | 0.087 | |||
| 2 | C | -0.059 | |||
| 3 | H | 0.087 | |||
| 4 | C | -0.059 | |||
| 5 | H | 0.099 | |||
| 6 | H | 0.098 | |||
| 7 | C | -0.256 | |||
| 8 | H | 0.098 | |||
| 9 | H | 0.099 | |||
| 10 | C | -0.256 | |||
| 11 | H | 0.075 | |||
| 12 | C | 0.057 | |||
| 13 | H | 0.111 | |||
| 14 | H | 0.111 | |||
| 15 | H | 0.112 | |||
| 16 | C | -0.402 |
| x | y | z | Total | |
|---|---|---|---|---|
| -0.144 | 0.000 | 0.040 | 0.149 | |
| CHELPG | ||||
| AIM | ||||
| ESP |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 164.442 |
|---|---|
| (<r2>)1/2 | 12.823 |