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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 | -233.840535 |
| Energy at 298.15K | -233.851535 |
| HF Energy | -233.016843 |
| Nuclear repulsion energy | 233.249517 |
| 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 | 3238 | 3040 | 16.22 | |||
| 2 | A | 3181 | 2985 | 20.37 | |||
| 3 | A | 3169 | 2974 | 40.45 | |||
| 4 | A | 3146 | 2953 | 21.55 | |||
| 5 | A | 3133 | 2941 | 40.94 | |||
| 6 | A | 3124 | 2933 | 29.16 | |||
| 7 | A | 3113 | 2921 | 12.01 | |||
| 8 | A | 3086 | 2897 | 31.53 | |||
| 9 | A | 3080 | 2891 | 42.12 | |||
| 10 | A | 3074 | 2885 | 31.13 | |||
| 11 | A | 1782 | 1673 | 1.42 | |||
| 12 | A | 1575 | 1479 | 0.68 | |||
| 13 | A | 1557 | 1462 | 2.38 | |||
| 14 | A | 1554 | 1458 | 4.49 | |||
| 15 | A | 1549 | 1454 | 1.20 | |||
| 16 | A | 1540 | 1445 | 8.38 | |||
| 17 | A | 1476 | 1385 | 2.29 | |||
| 18 | A | 1413 | 1326 | 1.52 | |||
| 19 | A | 1385 | 1300 | 0.68 | |||
| 20 | A | 1379 | 1294 | 1.94 | |||
| 21 | A | 1326 | 1244 | 0.72 | |||
| 22 | A | 1292 | 1213 | 0.84 | |||
| 23 | A | 1274 | 1195 | 1.29 | |||
| 24 | A | 1214 | 1140 | 0.82 | |||
| 25 | A | 1190 | 1117 | 0.87 | |||
| 26 | A | 1129 | 1059 | 0.88 | |||
| 27 | A | 1081 | 1015 | 1.62 | |||
| 28 | A | 1062 | 996 | 4.56 | |||
| 29 | A | 1053 | 988 | 4.32 | |||
| 30 | A | 974 | 915 | 1.39 | |||
| 31 | A | 950 | 892 | 0.51 | |||
| 32 | A | 934 | 877 | 0.36 | |||
| 33 | A | 904 | 848 | 0.42 | |||
| 34 | A | 854 | 801 | 1.67 | |||
| 35 | A | 820 | 769 | 13.78 | |||
| 36 | A | 666 | 625 | 1.55 | |||
| 37 | A | 590 | 554 | 0.09 | |||
| 38 | A | 441 | 414 | 2.88 | |||
| 39 | A | 325 | 305 | 0.48 | |||
| 40 | A | 248 | 232 | 1.99 | |||
| 41 | A | 178 | 167 | 0.47 | |||
| 42 | A | 153 | 143 | 0.08 |
| A | B | C |
|---|---|---|
| 0.23233 | 0.10111 | 0.07503 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.756 | 0.073 | -0.002 |
| H2 | -0.335 | 2.182 | -0.080 |
| C3 | 0.027 | 1.158 | -0.026 |
| H4 | -2.655 | -0.439 | 0.864 |
| H5 | -2.604 | -0.567 | -0.894 |
| H6 | -2.678 | 1.034 | -0.127 |
| C7 | -2.253 | 0.030 | -0.043 |
| H8 | -0.007 | -1.579 | 1.166 |
| H9 | -0.260 | -1.991 | -0.527 |
| C10 | 0.075 | -1.188 | 0.141 |
| H11 | 1.714 | -0.879 | -1.240 |
| H12 | 2.273 | -1.240 | 0.395 |
| C13 | 1.507 | -0.709 | -0.178 |
| H14 | 1.862 | 1.043 | 1.107 |
| H15 | 2.129 | 1.368 | -0.602 |
| C16 | 1.493 | 0.813 | 0.098 |
| C1 | H2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.1519 | 1.3383 | 2.1490 | 2.1504 | 2.1528 | 1.4987 | 2.1575 | 2.1868 | 1.5164 | 2.9219 | 3.3249 | 2.4004 | 3.0034 | 3.2178 | 2.3693 | H2 | 2.1519 | 1.0873 | 3.6257 | 3.6568 | 2.6103 | 2.8838 | 3.9761 | 4.1975 | 3.4019 | 3.8618 | 4.3284 | 3.4292 | 2.7442 | 2.6462 | 2.2910 | C3 | 1.3383 | 1.0873 | 3.2462 | 3.2644 | 2.7104 | 2.5447 | 2.9862 | 3.2017 | 2.3525 | 2.9102 | 3.3123 | 2.3872 | 2.1591 | 2.1887 | 1.5112 | H4 | 2.1490 | 3.6257 | 3.2462 | 1.7630 | 1.7754 | 1.0970 | 2.8983 | 3.1743 | 2.9207 | 4.8684 | 5.0145 | 4.2985 | 4.7596 | 5.3191 | 4.4000 | H5 | 2.1504 | 3.6568 | 3.2644 | 1.7630 | 1.7763 | 1.0967 | 3.4660 | 2.7674 | 2.9384 | 4.3432 | 5.0898 | 4.1757 | 5.1520 | 5.1214 | 4.4359 | H6 | 2.1528 | 2.6103 | 2.7104 | 1.7754 | 1.7763 | 1.0938 | 3.9540 | 3.8930 | 3.5474 | 4.9179 | 5.4733 | 4.5337 | 4.7047 | 4.8416 | 4.1834 | C7 | 1.4987 | 2.8838 | 2.5447 | 1.0970 | 1.0967 | 1.0938 | 3.0156 | 2.8789 | 2.6331 | 4.2418 | 4.7212 | 3.8342 | 4.3911 | 4.6154 | 3.8300 | H8 | 2.1575 | 3.9761 | 2.9862 | 2.8983 | 3.4660 | 3.9540 | 3.0156 | 1.7605 | 1.0999 | 3.0397 | 2.4312 | 2.2039 | 3.2209 | 4.0465 | 3.0191 | H9 | 2.1868 | 4.1975 | 3.2017 | 3.1743 | 2.7674 | 3.8930 | 2.8789 | 1.7605 | 1.0971 | 2.3746 | 2.7984 | 2.2107 | 4.0468 | 4.1220 | 3.3649 | C10 | 1.5164 | 3.4019 | 2.3525 | 2.9207 | 2.9384 | 3.5474 | 2.6331 | 1.0999 | 1.0971 | 2.1656 | 2.2139 | 1.5437 | 3.0172 | 3.3619 | 2.4528 | H11 | 2.9219 | 3.8618 | 2.9102 | 4.8684 | 4.3432 | 4.9179 | 4.2418 | 3.0397 | 2.3746 | 2.1656 | 1.7651 | 1.0952 | 3.0377 | 2.3725 | 2.1679 | H12 | 3.3249 | 4.3284 | 3.3123 | 5.0145 | 5.0898 | 5.4733 | 4.7212 | 2.4312 | 2.7984 | 2.2139 | 1.7651 | 1.0941 | 2.4265 | 2.7954 | 2.2155 | C13 | 2.4004 | 3.4292 | 2.3872 | 4.2985 | 4.1757 | 4.5337 | 3.8342 | 2.2039 | 2.2107 | 1.5437 | 1.0952 | 1.0941 | 2.2017 | 2.2089 | 1.5463 | H14 | 3.0034 | 2.7442 | 2.1591 | 4.7596 | 5.1520 | 4.7047 | 4.3911 | 3.2209 | 4.0468 | 3.0172 | 3.0377 | 2.4265 | 2.2017 | 1.7604 | 1.0994 | H15 | 3.2178 | 2.6462 | 2.1887 | 5.3191 | 5.1214 | 4.8416 | 4.6154 | 4.0465 | 4.1220 | 3.3619 | 2.3725 | 2.7954 | 2.2089 | 1.7604 | 1.0961 | C16 | 2.3693 | 2.2910 | 1.5112 | 4.4000 | 4.4359 | 4.1834 | 3.8300 | 3.0191 | 3.3649 | 2.4528 | 2.1679 | 2.2155 | 1.5463 | 1.0994 | 1.0961 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C3 | H2 | 124.720 | C1 | C3 | C16 | 112.367 | |
| C1 | C7 | H4 | 110.819 | C1 | C7 | H5 | 110.948 | |
| C1 | C7 | H6 | 111.320 | C1 | C10 | H8 | 110.076 | |
| C1 | C10 | H9 | 112.603 | C1 | C10 | C13 | 103.327 | |
| H2 | C3 | C16 | 122.854 | C3 | C1 | C7 | 127.432 | |
| C3 | C1 | C10 | 110.834 | C3 | C16 | C13 | 102.660 | |
| C3 | C16 | H14 | 110.612 | C3 | C16 | H15 | 113.208 | |
| H4 | C7 | H5 | 106.962 | H4 | C7 | H6 | 108.266 | |
| H5 | C7 | H6 | 108.370 | C7 | C1 | C10 | 121.683 | |
| H8 | C10 | H9 | 106.510 | H8 | C10 | C13 | 111.850 | |
| H9 | C10 | C13 | 112.575 | C10 | C13 | H11 | 109.112 | |
| C10 | C13 | H12 | 113.023 | C10 | C13 | C16 | 105.077 | |
| H11 | C13 | H12 | 107.462 | H11 | C13 | C16 | 109.120 | |
| H12 | C13 | C16 | 112.967 | C13 | C16 | H14 | 111.533 | |
| C13 | C16 | H15 | 112.312 | H14 | C16 | H15 | 106.618 |