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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 | -195.789192 |
| Energy at 298.15K | -195.799243 |
| HF Energy | -195.140997 |
| Nuclear repulsion energy | 171.345865 |
| 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 | 3217 | 3034 | 46.73 | |||
| 2 | A | 3204 | 3021 | 11.06 | |||
| 3 | A | 3199 | 3017 | 33.76 | |||
| 4 | A | 3192 | 3010 | 28.89 | |||
| 5 | A | 3182 | 3001 | 4.76 | |||
| 6 | A | 3167 | 2987 | 18.10 | |||
| 7 | A | 3160 | 2980 | 6.88 | |||
| 8 | A | 3103 | 2926 | 26.60 | |||
| 9 | A | 3100 | 2924 | 17.20 | |||
| 10 | A | 3097 | 2920 | 25.30 | |||
| 11 | A | 1753 | 1654 | 1.19 | |||
| 12 | A | 1570 | 1481 | 8.02 | |||
| 13 | A | 1563 | 1474 | 5.91 | |||
| 14 | A | 1561 | 1472 | 2.56 | |||
| 15 | A | 1548 | 1460 | 5.31 | |||
| 16 | A | 1546 | 1458 | 1.44 | |||
| 17 | A | 1485 | 1400 | 6.06 | |||
| 18 | A | 1466 | 1382 | 2.11 | |||
| 19 | A | 1458 | 1375 | 1.92 | |||
| 20 | A | 1380 | 1301 | 4.62 | |||
| 21 | A | 1338 | 1262 | 0.16 | |||
| 22 | A | 1318 | 1243 | 0.17 | |||
| 23 | A | 1203 | 1134 | 0.80 | |||
| 24 | A | 1129 | 1065 | 4.02 | |||
| 25 | A | 1097 | 1035 | 0.67 | |||
| 26 | A | 1084 | 1022 | 0.09 | |||
| 27 | A | 1073 | 1012 | 2.05 | |||
| 28 | A | 997 | 940 | 0.29 | |||
| 29 | A | 972 | 916 | 8.45 | |||
| 30 | A | 892 | 841 | 1.18 | |||
| 31 | A | 814 | 768 | 2.75 | |||
| 32 | A | 737 | 695 | 33.14 | |||
| 33 | A | 572 | 539 | 6.03 | |||
| 34 | A | 477 | 450 | 1.29 | |||
| 35 | A | 317 | 299 | 0.04 | |||
| 36 | A | 260 | 245 | 0.02 | |||
| 37 | A | 231 | 218 | 0.01 | |||
| 38 | A | 116 | 109 | 0.27 | |||
| 39 | A | 48 | 45 | 0.09 |
| A | B | C |
|---|---|---|
| 0.35875 | 0.08729 | 0.07968 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 2.173 | -0.291 | -0.416 |
| H2 | 2.660 | 0.679 | -0.554 |
| H3 | 2.927 | -1.000 | -0.063 |
| H4 | 1.814 | -0.628 | -1.392 |
| C5 | 1.014 | -0.183 | 0.577 |
| H6 | 0.556 | -1.167 | 0.712 |
| H7 | 1.409 | 0.115 | 1.557 |
| C8 | -2.056 | -0.678 | -0.078 |
| H9 | -2.493 | -0.924 | -1.052 |
| H10 | -1.427 | -1.515 | 0.229 |
| H11 | -2.885 | -0.602 | 0.633 |
| C12 | -0.005 | 0.825 | 0.132 |
| H13 | 0.378 | 1.840 | 0.017 |
| C14 | -1.301 | 0.615 | -0.151 |
| H15 | -1.891 | 1.474 | -0.470 |
| C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | H11 | C12 | H13 | C14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0942 | 1.0940 | 1.0934 | 1.5300 | 2.1576 | 2.1543 | 4.2600 | 4.7519 | 3.8563 | 5.1754 | 2.5075 | 2.8194 | 3.5998 | 4.4308 | H2 | 1.0942 | 1.7704 | 1.7684 | 2.1749 | 3.0720 | 2.5175 | 4.9301 | 5.4197 | 4.7038 | 5.8135 | 2.7549 | 2.6223 | 3.9813 | 4.6199 | H3 | 1.0940 | 1.7704 | 1.7736 | 2.1767 | 2.5000 | 2.4843 | 4.9934 | 5.5105 | 4.3935 | 5.8675 | 3.4589 | 3.8170 | 4.5269 | 5.4314 | H4 | 1.0934 | 1.7684 | 1.7736 | 2.1715 | 2.5106 | 3.0682 | 4.0872 | 4.3309 | 3.7304 | 5.1174 | 2.7823 | 3.1839 | 3.5760 | 4.3580 | C5 | 1.5300 | 2.1749 | 2.1767 | 2.1715 | 1.0939 | 1.0980 | 3.1776 | 3.9373 | 2.8020 | 3.9219 | 1.4999 | 2.1928 | 2.5541 | 3.5040 | H6 | 2.1576 | 3.0720 | 2.5000 | 2.5106 | 1.0939 | 1.7559 | 2.7725 | 3.5316 | 2.0702 | 3.4885 | 2.1490 | 3.0915 | 2.7148 | 3.7898 | H7 | 2.1543 | 2.5175 | 2.4843 | 3.0682 | 1.0980 | 1.7559 | 3.9124 | 4.8076 | 3.5299 | 4.4503 | 2.1287 | 2.5316 | 3.2418 | 4.1043 | C8 | 4.2600 | 4.9301 | 4.9934 | 4.0872 | 3.1776 | 2.7725 | 3.9124 | 1.0955 | 1.0914 | 1.0956 | 2.5517 | 3.5039 | 1.4996 | 2.1942 | H9 | 4.7519 | 5.4197 | 5.5105 | 4.3309 | 3.9373 | 3.5316 | 4.8076 | 1.0955 | 1.7687 | 1.7603 | 3.2643 | 4.1269 | 2.1457 | 2.5405 | H10 | 3.8563 | 4.7038 | 4.3935 | 3.7304 | 2.8020 | 2.0702 | 3.5299 | 1.0914 | 1.7687 | 1.7682 | 2.7399 | 3.8159 | 2.1678 | 3.1052 | H11 | 5.1754 | 5.8135 | 5.8675 | 5.1174 | 3.9219 | 3.4885 | 4.4503 | 1.0956 | 1.7603 | 1.7682 | 3.2534 | 4.1224 | 2.1464 | 2.5530 | C12 | 2.5075 | 2.7549 | 3.4589 | 2.7823 | 1.4999 | 2.1490 | 2.1287 | 2.5517 | 3.2643 | 2.7399 | 3.2534 | 1.0912 | 1.3432 | 2.0838 | H13 | 2.8194 | 2.6223 | 3.8170 | 3.1839 | 2.1928 | 3.0915 | 2.5316 | 3.5039 | 4.1269 | 3.8159 | 4.1224 | 1.0912 | 2.0852 | 2.3495 | C14 | 3.5998 | 3.9813 | 4.5269 | 3.5760 | 2.5541 | 2.7148 | 3.2418 | 1.4996 | 2.1457 | 2.1678 | 2.1464 | 1.3432 | 2.0852 | 1.0899 | H15 | 4.4308 | 4.6199 | 5.4314 | 4.3580 | 3.5040 | 3.7898 | 4.1043 | 2.1942 | 2.5405 | 3.1052 | 2.5530 | 2.0838 | 2.3495 | 1.0899 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C5 | H6 | 109.504 | C1 | C5 | H7 | 109.010 | |
| C1 | C5 | C12 | 111.696 | H2 | C1 | H3 | 108.014 | |
| H2 | C1 | H4 | 107.870 | H2 | C1 | C5 | 110.849 | |
| H3 | C1 | H4 | 108.355 | H3 | C1 | C5 | 111.011 | |
| H4 | C1 | C5 | 110.626 | C5 | C12 | H13 | 114.701 | |
| C5 | C12 | C14 | 127.799 | H6 | C5 | H7 | 106.473 | |
| H6 | C5 | C12 | 110.927 | H7 | C5 | C12 | 109.074 | |
| C8 | C14 | C12 | 127.607 | C8 | C14 | H15 | 114.934 | |
| H9 | C8 | H10 | 107.952 | H9 | C8 | H11 | 106.909 | |
| H9 | C8 | C14 | 110.586 | H10 | C8 | H11 | 107.904 | |
| H10 | C8 | C14 | 112.631 | H11 | C8 | C14 | 110.638 | |
| C12 | C14 | H15 | 117.458 | H13 | C12 | C14 | 117.493 |