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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 | -195.980852 |
| Energy at 298.15K | -195.992510 |
| HF Energy | -195.180120 |
| Nuclear repulsion energy | 187.887371 |
| 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 | 3207 | 2988 | 105.49 | |||
| 2 | A | 3193 | 2975 | 20.66 | |||
| 3 | A | 3192 | 2974 | 26.32 | |||
| 4 | A | 3187 | 2969 | 12.81 | |||
| 5 | A | 3178 | 2960 | 28.94 | |||
| 6 | A | 3151 | 2935 | 50.37 | |||
| 7 | A | 3135 | 2921 | 46.76 | |||
| 8 | A | 3133 | 2919 | 17.03 | |||
| 9 | A | 3127 | 2913 | 39.85 | |||
| 10 | A | 3124 | 2910 | 23.10 | |||
| 11 | A | 1580 | 1472 | 0.11 | |||
| 12 | A | 1553 | 1447 | 2.20 | |||
| 13 | A | 1552 | 1446 | 2.62 | |||
| 14 | A | 1545 | 1439 | 4.27 | |||
| 15 | A | 1538 | 1433 | 0.04 | |||
| 16 | A | 1401 | 1305 | 0.01 | |||
| 17 | A | 1399 | 1304 | 0.04 | |||
| 18 | A | 1391 | 1296 | 0.04 | |||
| 19 | A | 1369 | 1275 | 0.50 | |||
| 20 | A | 1340 | 1248 | 0.02 | |||
| 21 | A | 1311 | 1221 | 0.81 | |||
| 22 | A | 1272 | 1185 | 0.25 | |||
| 23 | A | 1267 | 1181 | 0.28 | |||
| 24 | A | 1239 | 1154 | 0.31 | |||
| 25 | A | 1223 | 1140 | 0.00 | |||
| 26 | A | 1095 | 1020 | 0.04 | |||
| 27 | A | 1076 | 1003 | 0.00 | |||
| 28 | A | 1028 | 958 | 0.51 | |||
| 29 | A | 993 | 925 | 1.13 | |||
| 30 | A | 942 | 878 | 1.81 | |||
| 31 | A | 936 | 872 | 1.88 | |||
| 32 | A | 917 | 854 | 0.47 | |||
| 33 | A | 899 | 838 | 0.42 | |||
| 34 | A | 849 | 791 | 0.14 | |||
| 35 | A | 790 | 736 | 0.40 | |||
| 36 | A | 627 | 584 | 0.06 | |||
| 37 | A | 561 | 523 | 0.45 | |||
| 38 | A | 273 | 255 | 0.01 | |||
| 39 | A | 3 | 3 | 0.01 |
| A | B | C |
|---|---|---|
| 0.21756 | 0.21741 | 0.12568 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.773 | -0.986 | 0.259 |
| C2 | -0.004 | 1.287 | 0.128 |
| C3 | -1.249 | 0.368 | 0.015 |
| C4 | -0.702 | -1.071 | -0.156 |
| C5 | 1.192 | 0.398 | -0.245 |
| H6 | 0.111 | 1.637 | 1.154 |
| H7 | -0.081 | 2.170 | -0.505 |
| H8 | -1.876 | 0.649 | -0.830 |
| H9 | -1.867 | 0.447 | 0.907 |
| H10 | -0.764 | -1.373 | -1.202 |
| H11 | -1.264 | -1.801 | 0.424 |
| H12 | 1.375 | -1.796 | -0.151 |
| H13 | 0.862 | -1.023 | 1.346 |
| H14 | 1.318 | 0.367 | -1.329 |
| H15 | 2.128 | 0.750 | 0.185 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.4054 | 2.4452 | 1.5345 | 1.5308 | 2.8493 | 3.3568 | 3.2977 | 3.0733 | 2.1554 | 2.1998 | 1.0890 | 1.0922 | 2.1562 | 2.2034 | C2 | 2.4054 | 1.5511 | 2.4751 | 1.5367 | 1.0904 | 1.0886 | 2.1970 | 2.1873 | 3.0697 | 3.3481 | 3.3884 | 2.7518 | 2.1719 | 2.2002 | C3 | 2.4452 | 1.5511 | 1.5485 | 2.4550 | 2.1810 | 2.2089 | 1.0888 | 1.0890 | 2.1791 | 2.2074 | 3.4046 | 2.8576 | 2.8972 | 3.4031 | C4 | 1.5345 | 2.4751 | 1.5485 | 2.3985 | 3.1159 | 3.3177 | 2.1888 | 2.1892 | 1.0908 | 1.0887 | 2.1998 | 2.1697 | 2.7432 | 3.3828 | C5 | 1.5308 | 1.5367 | 2.4550 | 2.3985 | 2.1594 | 2.1975 | 3.1337 | 3.2699 | 2.8070 | 3.3635 | 2.2028 | 2.1588 | 1.0920 | 1.0889 | H6 | 2.8493 | 1.0904 | 2.1810 | 3.1159 | 2.1594 | 1.7528 | 2.9762 | 2.3215 | 3.9216 | 3.7738 | 3.8837 | 2.7709 | 3.0392 | 2.4077 | H7 | 3.3568 | 1.0886 | 2.2089 | 3.3177 | 2.1975 | 1.7528 | 2.3745 | 2.8552 | 3.6750 | 4.2459 | 4.2388 | 3.8093 | 2.4261 | 2.7157 | H8 | 3.2977 | 2.1970 | 1.0888 | 2.1888 | 3.1337 | 2.9762 | 2.3745 | 1.7487 | 2.3384 | 2.8200 | 4.1240 | 3.8771 | 3.2452 | 4.1325 | H9 | 3.0733 | 2.1873 | 1.0890 | 2.1892 | 3.2699 | 2.3215 | 2.8552 | 1.7487 | 2.9971 | 2.3775 | 4.0819 | 3.1315 | 3.8930 | 4.0719 | H10 | 2.1554 | 3.0697 | 2.1791 | 1.0908 | 2.8070 | 3.9216 | 3.6750 | 2.3384 | 2.9971 | 1.7544 | 2.4202 | 3.0435 | 2.7165 | 3.8469 | H11 | 2.1998 | 3.3481 | 2.2074 | 1.0887 | 3.3635 | 3.7738 | 4.2459 | 2.8200 | 2.3775 | 1.7544 | 2.7003 | 2.4444 | 3.8000 | 4.2508 | H12 | 1.0890 | 3.3884 | 3.4046 | 2.1998 | 2.2028 | 3.8837 | 4.2388 | 4.1240 | 4.0819 | 2.4202 | 2.7003 | 1.7610 | 2.4637 | 2.6757 | H13 | 1.0922 | 2.7518 | 2.8576 | 2.1697 | 2.1588 | 2.7709 | 3.8093 | 3.8771 | 3.1315 | 3.0435 | 2.4444 | 1.7610 | 3.0497 | 2.4686 | H14 | 2.1562 | 2.1719 | 2.8972 | 2.7432 | 1.0920 | 3.0392 | 2.4261 | 3.2452 | 3.8930 | 2.7165 | 3.8000 | 2.4637 | 3.0497 | 1.7601 | H15 | 2.2034 | 2.2002 | 3.4031 | 3.3828 | 1.0889 | 2.4077 | 2.7157 | 4.1325 | 4.0719 | 3.8469 | 4.2508 | 2.6757 | 2.4686 | 1.7601 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | C3 | 104.954 | C1 | C4 | H10 | 109.198 | |
| C1 | C4 | H11 | 112.878 | C1 | C5 | C2 | 103.286 | |
| C1 | C5 | H14 | 109.451 | C1 | C5 | H15 | 113.432 | |
| C2 | C3 | C4 | 105.979 | C2 | C3 | H8 | 111.448 | |
| C2 | C3 | H9 | 110.668 | C2 | C5 | H14 | 110.281 | |
| C2 | C5 | H15 | 112.737 | C3 | C2 | C5 | 105.318 | |
| C3 | C2 | H6 | 110.085 | C3 | C2 | H7 | 112.418 | |
| C3 | C4 | H10 | 110.095 | C3 | C4 | H11 | 112.491 | |
| C4 | C1 | C5 | 102.974 | C4 | C1 | H12 | 112.866 | |
| C4 | C1 | H13 | 110.244 | C4 | C3 | H8 | 110.984 | |
| C4 | C3 | H9 | 111.003 | C5 | C1 | H12 | 113.384 | |
| C5 | C1 | H13 | 109.646 | C5 | C2 | H6 | 109.388 | |
| C5 | C2 | H7 | 112.533 | H6 | C2 | H7 | 107.100 | |
| H8 | C3 | H9 | 106.826 | H10 | C4 | H11 | 107.211 | |
| H12 | C1 | H13 | 107.682 | H14 | C5 | H15 | 107.614 |