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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 | -39.173876 |
| Energy at 298.15K | -39.184715 |
| HF Energy | -38.640148 |
| Nuclear repulsion energy | 124.214607 |
| 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 | 3126 | 3051 | 28.68 | |||
| 2 | A | 3066 | 2993 | 34.99 | |||
| 3 | A | 3065 | 2991 | 77.76 | |||
| 4 | A | 3037 | 2964 | 37.96 | |||
| 5 | A | 3024 | 2951 | 28.96 | |||
| 6 | A | 3017 | 2945 | 33.77 | |||
| 7 | A | 2991 | 2920 | 47.32 | |||
| 8 | A | 2964 | 2893 | 70.92 | |||
| 9 | A | 2958 | 2887 | 58.94 | |||
| 10 | A | 2951 | 2880 | 39.29 | |||
| 11 | A | 1650 | 1610 | 0.69 | |||
| 12 | A | 1532 | 1495 | 1.14 | |||
| 13 | A | 1527 | 1490 | 7.70 | |||
| 14 | A | 1520 | 1483 | 1.09 | |||
| 15 | A | 1510 | 1473 | 1.41 | |||
| 16 | A | 1498 | 1462 | 9.37 | |||
| 17 | A | 1456 | 1421 | 3.01 | |||
| 18 | A | 1373 | 1340 | 1.17 | |||
| 19 | A | 1349 | 1317 | 1.53 | |||
| 20 | A | 1333 | 1301 | 2.14 | |||
| 21 | A | 1305 | 1274 | 0.15 | |||
| 22 | A | 1245 | 1215 | 1.56 | |||
| 23 | A | 1234 | 1204 | 1.70 | |||
| 24 | A | 1181 | 1153 | 0.63 | |||
| 25 | A | 1160 | 1132 | 0.58 | |||
| 26 | A | 1115 | 1089 | 2.09 | |||
| 27 | A | 1048 | 1023 | 3.38 | |||
| 28 | A | 1044 | 1019 | 1.50 | |||
| 29 | A | 1027 | 1002 | 2.34 | |||
| 30 | A | 941 | 918 | 2.80 | |||
| 31 | A | 923 | 901 | 0.90 | |||
| 32 | A | 899 | 877 | 1.49 | |||
| 33 | A | 856 | 836 | 0.15 | |||
| 34 | A | 813 | 794 | 0.09 | |||
| 35 | A | 734 | 717 | 22.49 | |||
| 36 | A | 661 | 645 | 3.31 | |||
| 37 | A | 572 | 558 | 0.06 | |||
| 38 | A | 436 | 426 | 4.76 | |||
| 39 | A | 318 | 310 | 0.39 | |||
| 40 | A | 237 | 231 | 3.15 | |||
| 41 | A | 159 | 155 | 0.37 | |||
| 42 | A | 120 | 117 | 0.05 |
| A | B | C |
|---|---|---|
| 0.22222 | 0.09702 | 0.07165 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.769 | 0.083 | 0.005 |
| H2 | 0.337 | 2.228 | -0.071 |
| C3 | -0.033 | 1.199 | -0.011 |
| H4 | 2.652 | -0.535 | -0.911 |
| H5 | 2.704 | -0.440 | 0.866 |
| H6 | 2.715 | 1.064 | -0.105 |
| C7 | 2.296 | 0.046 | -0.039 |
| H8 | 0.251 | -1.979 | -0.607 |
| H9 | 0.028 | -1.652 | 1.133 |
| C10 | -0.072 | -1.212 | 0.121 |
| H11 | -2.280 | -1.223 | 0.504 |
| H12 | -1.825 | -0.936 | -1.203 |
| C13 | -1.551 | -0.720 | -0.155 |
| H14 | -2.136 | 1.381 | -0.680 |
| H15 | -1.946 | 1.111 | 1.073 |
| C16 | -1.533 | 0.849 | 0.079 |
| C1 | H2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.1897 | 1.3742 | 2.1830 | 2.1824 | 2.1821 | 1.5284 | 2.2124 | 2.1980 | 1.5480 | 3.3539 | 3.0366 | 2.4601 | 3.2544 | 3.0936 | 2.4275 | H2 | 2.1897 | 1.0955 | 3.7008 | 3.6877 | 2.6472 | 2.9327 | 4.2426 | 4.0745 | 3.4696 | 4.3697 | 3.9961 | 3.5023 | 2.6849 | 2.7881 | 2.3288 | C3 | 1.3742 | 1.0955 | 3.3199 | 3.3086 | 2.7522 | 2.5988 | 3.2462 | 3.0725 | 2.4146 | 3.3440 | 3.0315 | 2.4513 | 2.2148 | 2.2012 | 1.5435 | H4 | 2.1830 | 3.7008 | 3.3199 | 1.7806 | 1.7913 | 1.1057 | 2.8187 | 3.5085 | 2.9907 | 5.1767 | 4.5039 | 4.2746 | 5.1620 | 5.2714 | 4.5179 | H5 | 2.1824 | 3.6877 | 3.3086 | 1.7806 | 1.7905 | 1.1059 | 3.2498 | 2.9499 | 2.9769 | 5.0586 | 5.0040 | 4.3855 | 5.3978 | 4.9068 | 4.4990 | H6 | 2.1821 | 2.6472 | 2.7522 | 1.7913 | 1.7905 | 1.1031 | 3.9477 | 4.0158 | 3.6052 | 5.5271 | 5.0803 | 4.6242 | 4.8950 | 4.8079 | 4.2574 | C7 | 1.5284 | 2.9327 | 2.5988 | 1.1057 | 1.1059 | 1.1031 | 2.9335 | 3.0658 | 2.6861 | 4.7796 | 4.3927 | 3.9244 | 4.6729 | 4.5133 | 3.9146 | H8 | 2.2124 | 4.2426 | 3.2462 | 2.8187 | 3.2498 | 3.9477 | 2.9335 | 1.7846 | 1.1061 | 2.8653 | 2.3981 | 2.2447 | 4.1222 | 4.1473 | 3.4142 | H9 | 2.1980 | 4.0745 | 3.0725 | 3.5085 | 2.9499 | 4.0158 | 3.0658 | 1.7846 | 1.1086 | 2.4308 | 3.0664 | 2.2413 | 4.1435 | 3.3964 | 3.1317 | C10 | 1.5480 | 3.4696 | 2.4146 | 2.9907 | 2.9769 | 3.6052 | 2.6861 | 1.1061 | 1.1086 | 2.2406 | 2.2132 | 1.5828 | 3.4088 | 3.1325 | 2.5268 | H11 | 3.3539 | 4.3697 | 3.3440 | 5.1767 | 5.0586 | 5.5271 | 4.7796 | 2.8653 | 2.4308 | 2.2406 | 1.7892 | 1.1036 | 2.8637 | 2.4256 | 2.2437 | H12 | 3.0366 | 3.9961 | 3.0315 | 4.5039 | 5.0040 | 5.0803 | 4.3927 | 2.3981 | 3.0664 | 2.2132 | 1.7892 | 1.1044 | 2.3952 | 3.0634 | 2.2172 | C13 | 2.4601 | 3.5023 | 2.4513 | 4.2746 | 4.3855 | 4.6242 | 3.9244 | 2.2447 | 2.2413 | 1.5828 | 1.1036 | 1.1044 | 2.2426 | 2.2395 | 1.5868 | H14 | 3.2544 | 2.6849 | 2.2148 | 5.1620 | 5.3978 | 4.8950 | 4.6729 | 4.1222 | 4.1435 | 3.4088 | 2.8637 | 2.3952 | 2.2426 | 1.7838 | 1.1051 | H15 | 3.0936 | 2.7881 | 2.2012 | 5.2714 | 4.9068 | 4.8079 | 4.5133 | 4.1473 | 3.3964 | 3.1325 | 2.4256 | 3.0634 | 2.2395 | 1.7838 | 1.1079 | C16 | 2.4275 | 2.3288 | 1.5435 | 4.5179 | 4.4990 | 4.2574 | 3.9146 | 3.4142 | 3.1317 | 2.5268 | 2.2437 | 2.2172 | 1.5868 | 1.1051 | 1.1079 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C3 | H2 | 124.530 | C1 | C3 | C16 | 112.483 | |
| C1 | C7 | H4 | 110.924 | C1 | C7 | H5 | 110.860 | |
| C1 | C7 | H6 | 111.011 | C1 | C10 | H8 | 111.857 | |
| C1 | C10 | H9 | 110.567 | C1 | C10 | C13 | 103.576 | |
| H2 | C3 | C16 | 122.985 | C3 | C1 | C7 | 127.023 | |
| C3 | C1 | C10 | 111.300 | C3 | C16 | C13 | 103.084 | |
| C3 | C16 | H14 | 112.435 | C3 | C16 | H15 | 111.183 | |
| H4 | C7 | H5 | 107.237 | H4 | C7 | H6 | 108.380 | |
| H5 | C7 | H6 | 108.294 | C7 | C1 | C10 | 121.652 | |
| H8 | C10 | H9 | 107.373 | H8 | C10 | C13 | 111.971 | |
| H9 | C10 | C13 | 111.552 | C10 | C13 | H11 | 111.796 | |
| C10 | C13 | H12 | 109.610 | C10 | C13 | C16 | 105.728 | |
| H11 | C13 | H12 | 108.264 | H11 | C13 | C16 | 111.762 | |
| H12 | C13 | C16 | 109.653 | C13 | C16 | H14 | 111.583 | |
| C13 | C16 | H15 | 111.178 | H14 | C16 | H15 | 107.430 |