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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 | -233.962737 |
| Energy at 298.15K | -233.973731 |
| HF Energy | -233.089212 |
| Nuclear repulsion energy | 234.087307 |
| 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 | 3226 | 3058 | 15.10 | |||
| 2 | A | 3169 | 3004 | 20.88 | |||
| 3 | A | 3163 | 2999 | 38.32 | |||
| 4 | A | 3136 | 2973 | 17.32 | |||
| 5 | A | 3127 | 2964 | 31.33 | |||
| 6 | A | 3119 | 2956 | 29.22 | |||
| 7 | A | 3098 | 2937 | 21.72 | |||
| 8 | A | 3066 | 2906 | 40.50 | |||
| 9 | A | 3062 | 2902 | 42.58 | |||
| 10 | A | 3056 | 2897 | 31.64 | |||
| 11 | A | 1705 | 1616 | 1.31 | |||
| 12 | A | 1528 | 1448 | 1.17 | |||
| 13 | A | 1516 | 1437 | 7.04 | |||
| 14 | A | 1506 | 1427 | 1.66 | |||
| 15 | A | 1498 | 1420 | 0.87 | |||
| 16 | A | 1496 | 1418 | 9.34 | |||
| 17 | A | 1433 | 1358 | 1.65 | |||
| 18 | A | 1382 | 1310 | 1.18 | |||
| 19 | A | 1357 | 1286 | 1.57 | |||
| 20 | A | 1347 | 1276 | 2.39 | |||
| 21 | A | 1298 | 1231 | 0.76 | |||
| 22 | A | 1262 | 1197 | 1.71 | |||
| 23 | A | 1252 | 1187 | 1.34 | |||
| 24 | A | 1187 | 1125 | 0.95 | |||
| 25 | A | 1162 | 1102 | 1.30 | |||
| 26 | A | 1105 | 1048 | 2.37 | |||
| 27 | A | 1060 | 1004 | 1.38 | |||
| 28 | A | 1042 | 988 | 4.11 | |||
| 29 | A | 1029 | 976 | 2.86 | |||
| 30 | A | 958 | 908 | 2.29 | |||
| 31 | A | 938 | 889 | 0.64 | |||
| 32 | A | 918 | 870 | 0.44 | |||
| 33 | A | 892 | 845 | 0.30 | |||
| 34 | A | 841 | 797 | 0.87 | |||
| 35 | A | 786 | 745 | 18.43 | |||
| 36 | A | 646 | 612 | 1.27 | |||
| 37 | A | 577 | 547 | 0.02 | |||
| 38 | A | 434 | 412 | 3.94 | |||
| 39 | A | 321 | 304 | 0.44 | |||
| 40 | A | 249 | 236 | 2.53 | |||
| 41 | A | 177 | 168 | 0.59 | |||
| 42 | A | 170 | 161 | 0.30 |
| A | B | C |
|---|---|---|
| 0.23376 | 0.10184 | 0.07577 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.739 | -0.037 | -0.034 |
| H2 | 0.348 | -2.107 | -0.237 |
| C3 | -0.036 | -1.131 | -0.109 |
| H4 | 2.595 | -0.632 | 0.830 |
| H5 | 2.614 | 0.973 | 0.109 |
| H6 | 2.634 | -0.454 | -0.926 |
| C7 | 2.224 | -0.037 | -0.006 |
| H8 | 0.034 | 1.556 | 1.155 |
| H9 | 0.196 | 1.976 | -0.570 |
| C10 | -0.077 | 1.184 | 0.130 |
| H11 | -1.603 | 0.723 | -1.273 |
| H12 | -2.310 | 1.275 | 0.252 |
| C13 | -1.505 | 0.681 | -0.187 |
| H14 | -1.648 | -0.954 | 1.243 |
| H15 | -2.171 | -1.419 | -0.394 |
| C16 | -1.459 | -0.816 | 0.175 |
| C1 | H2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.1165 | 1.3430 | 2.1326 | 2.1347 | 2.1351 | 1.4850 | 2.1091 | 2.1521 | 1.4778 | 2.7560 | 3.3314 | 2.3610 | 2.8585 | 3.2419 | 2.3418 | H2 | 2.1165 | 1.0560 | 2.8917 | 3.8397 | 2.9036 | 2.8026 | 3.9310 | 4.0993 | 3.3388 | 3.5898 | 4.3289 | 3.3479 | 2.7388 | 2.6159 | 2.2583 | C3 | 1.3430 | 1.0560 | 2.8374 | 3.3908 | 2.8723 | 2.5122 | 2.9707 | 3.1498 | 2.3284 | 2.6924 | 3.3306 | 2.3346 | 2.1115 | 2.1737 | 1.4854 | H4 | 2.1326 | 2.8917 | 2.8374 | 1.7605 | 1.7653 | 1.0918 | 3.3839 | 3.8103 | 3.3061 | 4.8872 | 5.2945 | 4.4240 | 4.2753 | 4.9834 | 4.1110 | H5 | 2.1347 | 3.8397 | 3.3908 | 1.7605 | 1.7632 | 1.0896 | 2.8440 | 2.7040 | 2.6994 | 4.4450 | 4.9354 | 4.1402 | 4.8133 | 5.3737 | 4.4497 | H6 | 2.1351 | 2.9036 | 2.8723 | 1.7653 | 1.7632 | 1.0896 | 3.8894 | 3.4602 | 3.3388 | 4.4110 | 5.3681 | 4.3547 | 4.8255 | 4.9296 | 4.2537 | C7 | 1.4850 | 2.8026 | 2.5122 | 1.0918 | 1.0896 | 1.0896 | 2.9462 | 2.9123 | 2.6085 | 4.1020 | 4.7268 | 3.8017 | 4.1703 | 4.6233 | 3.7687 | H8 | 2.1091 | 3.9310 | 2.9707 | 3.3839 | 2.8440 | 3.8894 | 2.9462 | 1.7832 | 1.0960 | 3.0451 | 2.5283 | 2.2224 | 3.0233 | 4.0148 | 2.9701 | H9 | 2.1521 | 4.0993 | 3.1498 | 3.8103 | 2.7040 | 3.4602 | 2.9123 | 1.7832 | 1.0917 | 2.3029 | 2.7292 | 2.1722 | 3.9082 | 4.1430 | 3.3307 | C10 | 1.4778 | 3.3388 | 2.3284 | 3.3061 | 2.6994 | 3.3388 | 2.6085 | 1.0960 | 1.0917 | 2.1240 | 2.2382 | 1.5472 | 2.8774 | 3.3824 | 2.4323 | H11 | 2.7560 | 3.5898 | 2.6924 | 4.8872 | 4.4450 | 4.4110 | 4.1020 | 3.0451 | 2.3029 | 2.1240 | 1.7689 | 1.0907 | 3.0234 | 2.3839 | 2.1177 | H12 | 3.3314 | 4.3289 | 3.3306 | 5.2945 | 4.9354 | 5.3681 | 4.7268 | 2.5283 | 2.7292 | 2.2382 | 1.7689 | 1.0924 | 2.5276 | 2.7741 | 2.2591 | C13 | 2.3610 | 3.3479 | 2.3346 | 4.4240 | 4.1402 | 4.3547 | 3.8017 | 2.2224 | 2.1722 | 1.5472 | 1.0907 | 1.0924 | 2.1769 | 2.2132 | 1.5413 | H14 | 2.8585 | 2.7388 | 2.1115 | 4.2753 | 4.8133 | 4.8255 | 4.1703 | 3.0233 | 3.9082 | 2.8774 | 3.0234 | 2.5276 | 2.1769 | 1.7800 | 1.0931 | H15 | 3.2419 | 2.6159 | 2.1737 | 4.9834 | 5.3737 | 4.9296 | 4.6233 | 4.0148 | 4.1430 | 3.3824 | 2.3839 | 2.7741 | 2.2132 | 1.7800 | 1.0926 | C16 | 2.3418 | 2.2583 | 1.4854 | 4.1110 | 4.4497 | 4.2537 | 3.7687 | 2.9701 | 3.3307 | 2.4323 | 2.1177 | 2.2591 | 1.5413 | 1.0931 | 1.0926 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C3 | H2 | 123.390 | C1 | C3 | C16 | 111.678 | |
| C1 | C7 | H4 | 110.790 | C1 | C7 | H5 | 111.090 | |
| C1 | C7 | H6 | 111.125 | C1 | C10 | H8 | 109.166 | |
| C1 | C10 | H9 | 112.913 | C1 | C10 | C13 | 102.587 | |
| H2 | C3 | C16 | 124.535 | C3 | C1 | C7 | 125.257 | |
| C3 | C1 | C10 | 111.178 | C3 | C16 | C13 | 100.930 | |
| C3 | C16 | H14 | 108.995 | C3 | C16 | H15 | 114.088 | |
| H4 | C7 | H5 | 107.620 | H4 | C7 | H6 | 108.056 | |
| H5 | C7 | H6 | 108.018 | C7 | C1 | C10 | 123.387 | |
| H8 | C10 | H9 | 109.191 | H8 | C10 | C13 | 113.340 | |
| H9 | C10 | C13 | 109.589 | C10 | C13 | H11 | 105.958 | |
| C10 | C13 | H12 | 114.878 | C10 | C13 | C16 | 103.909 | |
| H11 | C13 | H12 | 108.245 | H11 | C13 | C16 | 105.871 | |
| H12 | C13 | C16 | 117.110 | C13 | C16 | H14 | 110.287 | |
| C13 | C16 | H15 | 113.233 | H14 | C16 | H15 | 109.046 |