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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 | -233.983541 |
| Energy at 298.15K | -233.994718 |
| HF Energy | -233.052429 |
| Nuclear repulsion energy | 235.201207 |
| 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 | 3234 | 3063 | 22.61 | |||
| 2 | A | 3207 | 3038 | 6.77 | |||
| 3 | A | 3160 | 2993 | 38.41 | |||
| 4 | A | 3157 | 2990 | 24.02 | |||
| 5 | A | 3149 | 2982 | 28.73 | |||
| 6 | A | 3125 | 2960 | 25.01 | |||
| 7 | A | 3082 | 2919 | 28.10 | |||
| 8 | A | 3068 | 2905 | 21.39 | |||
| 9 | A | 3064 | 2902 | 41.59 | |||
| 10 | A | 3036 | 2876 | 27.85 | |||
| 11 | A | 1661 | 1573 | 0.48 | |||
| 12 | A | 1539 | 1458 | 6.91 | |||
| 13 | A | 1536 | 1455 | 4.37 | |||
| 14 | A | 1534 | 1453 | 6.69 | |||
| 15 | A | 1519 | 1439 | 3.31 | |||
| 16 | A | 1441 | 1365 | 6.81 | |||
| 17 | A | 1410 | 1335 | 6.36 | |||
| 18 | A | 1364 | 1292 | 0.39 | |||
| 19 | A | 1351 | 1280 | 0.53 | |||
| 20 | A | 1341 | 1270 | 1.65 | |||
| 21 | A | 1314 | 1245 | 1.56 | |||
| 22 | A | 1249 | 1183 | 1.22 | |||
| 23 | A | 1230 | 1165 | 0.28 | |||
| 24 | A | 1167 | 1106 | 0.54 | |||
| 25 | A | 1139 | 1078 | 4.72 | |||
| 26 | A | 1124 | 1065 | 3.94 | |||
| 27 | A | 1094 | 1036 | 2.87 | |||
| 28 | A | 1028 | 974 | 2.12 | |||
| 29 | A | 990 | 937 | 1.10 | |||
| 30 | A | 970 | 919 | 1.23 | |||
| 31 | A | 939 | 889 | 2.00 | |||
| 32 | A | 935 | 885 | 1.41 | |||
| 33 | A | 879 | 832 | 1.87 | |||
| 34 | A | 846 | 801 | 1.18 | |||
| 35 | A | 759 | 719 | 2.11 | |||
| 36 | A | 733 | 695 | 40.82 | |||
| 37 | A | 582 | 551 | 5.13 | |||
| 38 | A | 501 | 474 | 3.26 | |||
| 39 | A | 350 | 331 | 0.03 | |||
| 40 | A | 291 | 275 | 0.14 | |||
| 41 | A | 249 | 236 | 0.05 | |||
| 42 | A | 132 | 125 | 0.08 |
| A | B | C |
|---|---|---|
| 0.22570 | 0.10617 | 0.07923 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.298 | 2.214 | 0.076 |
| C2 | 0.098 | 1.202 | 0.078 |
| H3 | 2.172 | 1.576 | -0.388 |
| C4 | 1.376 | 0.871 | -0.162 |
| H5 | 2.079 | -0.828 | 0.956 |
| H6 | 2.239 | -1.040 | -0.784 |
| C7 | 1.597 | -0.614 | -0.007 |
| H8 | 0.024 | -2.073 | 0.544 |
| H9 | -0.099 | -1.404 | -1.089 |
| C10 | 0.160 | -1.165 | -0.051 |
| H11 | -0.862 | -0.056 | 1.513 |
| C12 | -0.742 | -0.007 | 0.419 |
| H13 | -2.733 | 0.826 | 0.135 |
| H14 | -2.663 | -0.935 | 0.010 |
| H15 | -2.040 | 0.070 | -1.308 |
| C16 | -2.126 | -0.011 | -0.221 |
| H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0873 | 2.5925 | 2.1592 | 3.9600 | 4.2147 | 3.4055 | 4.3245 | 3.8065 | 3.4128 | 2.7454 | 2.2913 | 2.8038 | 3.9394 | 3.0903 | 2.8951 | C2 | 1.0873 | 2.1582 | 1.3419 | 2.9692 | 3.2173 | 2.3562 | 3.3081 | 2.8619 | 2.3712 | 2.1356 | 1.5109 | 2.8564 | 3.4920 | 2.7881 | 2.5505 | H3 | 2.5925 | 2.1582 | 1.0863 | 2.7562 | 2.6464 | 2.2961 | 4.3351 | 3.8114 | 3.4164 | 3.9344 | 3.4128 | 4.9892 | 5.4624 | 4.5662 | 4.5841 | C4 | 2.1592 | 1.3419 | 1.0863 | 2.1529 | 2.1873 | 1.5100 | 3.3158 | 2.8657 | 2.3745 | 2.9453 | 2.3657 | 4.1202 | 4.4280 | 3.6911 | 3.6119 | H5 | 3.9600 | 2.9692 | 2.7562 | 2.1529 | 1.7610 | 1.0982 | 2.4375 | 3.0430 | 2.1933 | 3.0910 | 2.9870 | 5.1545 | 4.8367 | 4.7857 | 4.4426 | H6 | 4.2147 | 3.2173 | 2.6464 | 2.1873 | 1.7610 | 1.0944 | 2.7813 | 2.3854 | 2.2074 | 3.9821 | 3.3763 | 5.3895 | 4.9666 | 4.4510 | 4.5194 | C7 | 3.4055 | 2.3562 | 2.2961 | 1.5100 | 1.0982 | 1.0944 | 2.2145 | 2.1614 | 1.5393 | 2.9437 | 2.4538 | 4.5656 | 4.2719 | 3.9229 | 3.7775 | H8 | 4.3245 | 3.3081 | 4.3351 | 3.3158 | 2.4375 | 2.7813 | 2.2145 | 1.7689 | 1.0939 | 2.4060 | 2.2067 | 4.0217 | 2.9663 | 3.5049 | 3.0757 | H9 | 3.8065 | 2.8619 | 3.8114 | 2.8657 | 3.0430 | 2.3854 | 2.1614 | 1.7689 | 1.0960 | 3.0275 | 2.1536 | 3.6620 | 2.8284 | 2.4469 | 2.6080 | C10 | 3.4128 | 2.3712 | 3.4164 | 2.3745 | 2.1933 | 2.2074 | 1.5393 | 1.0939 | 1.0960 | 2.1726 | 1.5416 | 3.5175 | 2.8332 | 2.8191 | 2.5668 | H11 | 2.7454 | 2.1356 | 3.9344 | 2.9453 | 3.0910 | 3.9821 | 2.9437 | 2.4060 | 3.0275 | 2.1726 | 1.1013 | 2.4855 | 2.5048 | 3.0598 | 2.1460 | C12 | 2.2913 | 1.5109 | 3.4128 | 2.3657 | 2.9870 | 3.3763 | 2.4538 | 2.2067 | 2.1536 | 1.5416 | 1.1013 | 2.1770 | 2.1721 | 2.1619 | 1.5246 | H13 | 2.8038 | 2.8564 | 4.9892 | 4.1202 | 5.1545 | 5.3895 | 4.5656 | 4.0217 | 3.6620 | 3.5175 | 2.4855 | 2.1770 | 1.7676 | 1.7710 | 1.0938 | H14 | 3.9394 | 3.4920 | 5.4624 | 4.4280 | 4.8367 | 4.9666 | 4.2719 | 2.9663 | 2.8284 | 2.8332 | 2.5048 | 2.1721 | 1.7676 | 1.7715 | 1.0940 | H15 | 3.0903 | 2.7881 | 4.5662 | 3.6911 | 4.7857 | 4.4510 | 3.9229 | 3.5049 | 2.4469 | 2.8191 | 3.0598 | 2.1619 | 1.7710 | 1.7715 | 1.0938 | C16 | 2.8951 | 2.5505 | 4.5841 | 3.6119 | 4.4426 | 4.5194 | 3.7775 | 3.0757 | 2.6080 | 2.5668 | 2.1460 | 1.5246 | 1.0938 | 1.0940 | 1.0938 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.133 | H1 | C2 | C12 | 122.907 | |
| C2 | C4 | H3 | 125.122 | C2 | C4 | C7 | 111.279 | |
| C2 | C12 | C10 | 101.932 | C2 | C12 | H11 | 108.663 | |
| C2 | C12 | C16 | 114.325 | H3 | C4 | C7 | 123.523 | |
| C4 | C2 | C12 | 111.911 | C4 | C7 | H5 | 110.261 | |
| C4 | C7 | H6 | 113.275 | C4 | C7 | C10 | 102.280 | |
| H5 | C7 | H6 | 106.864 | H5 | C7 | C10 | 111.429 | |
| H6 | C7 | C10 | 112.797 | C7 | C10 | H8 | 113.416 | |
| C7 | C10 | H9 | 109.044 | C7 | C10 | C12 | 105.586 | |
| H8 | C10 | H9 | 107.762 | H8 | C10 | C12 | 112.606 | |
| H9 | C10 | C12 | 108.289 | C10 | C12 | H11 | 109.449 | |
| C10 | C12 | C16 | 113.676 | H11 | C12 | C16 | 108.546 | |
| C12 | C16 | H13 | 111.430 | C12 | C16 | H14 | 111.028 | |
| C12 | C16 | H15 | 110.225 | H13 | C16 | H14 | 107.792 | |
| H13 | C16 | H15 | 108.109 | H14 | C16 | H15 | 108.133 |