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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 | -232.261672 |
| Energy at 298.15K | -232.272859 |
| HF Energy | -231.719846 |
| Nuclear repulsion energy | 232.711409 |
| 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 | 3242 | 3085 | 22.83 | |||
| 2 | A | 3213 | 3056 | 5.56 | |||
| 3 | A | 3149 | 2996 | 51.92 | |||
| 4 | A | 3144 | 2991 | 20.18 | |||
| 5 | A | 3133 | 2980 | 15.86 | |||
| 6 | A | 3129 | 2976 | 17.09 | |||
| 7 | A | 3095 | 2944 | 5.41 | |||
| 8 | A | 3072 | 2923 | 30.44 | |||
| 9 | A | 3070 | 2920 | 27.83 | |||
| 10 | A | 3069 | 2919 | 5.85 | |||
| 11 | A | 1645 | 1565 | 0.87 | |||
| 12 | A | 1603 | 1525 | 6.45 | |||
| 13 | A | 1598 | 1520 | 2.45 | |||
| 14 | A | 1582 | 1505 | 1.03 | |||
| 15 | A | 1581 | 1504 | 1.11 | |||
| 16 | A | 1489 | 1417 | 3.20 | |||
| 17 | A | 1417 | 1348 | 0.09 | |||
| 18 | A | 1406 | 1338 | 3.12 | |||
| 19 | A | 1391 | 1323 | 0.26 | |||
| 20 | A | 1341 | 1276 | 1.98 | |||
| 21 | A | 1337 | 1272 | 6.54 | |||
| 22 | A | 1299 | 1236 | 0.94 | |||
| 23 | A | 1220 | 1161 | 0.33 | |||
| 24 | A | 1184 | 1127 | 0.16 | |||
| 25 | A | 1182 | 1124 | 3.52 | |||
| 26 | A | 1142 | 1087 | 1.02 | |||
| 27 | A | 1077 | 1025 | 0.72 | |||
| 28 | A | 1008 | 959 | 1.91 | |||
| 29 | A | 985 | 937 | 5.56 | |||
| 30 | A | 972 | 925 | 0.08 | |||
| 31 | A | 951 | 905 | 0.41 | |||
| 32 | A | 933 | 888 | 2.45 | |||
| 33 | A | 906 | 861 | 1.76 | |||
| 34 | A | 815 | 775 | 2.13 | |||
| 35 | A | 789 | 751 | 0.47 | |||
| 36 | A | 720 | 685 | 41.51 | |||
| 37 | A | 585 | 557 | 5.42 | |||
| 38 | A | 430 | 409 | 1.09 | |||
| 39 | A | 397 | 378 | 0.05 | |||
| 40 | A | 323 | 307 | 0.16 | |||
| 41 | A | 261 | 249 | 0.02 | |||
| 42 | A | 102 | 97 | 0.01 |
| A | B | C |
|---|---|---|
| 0.22024 | 0.10421 | 0.07697 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -2.453 | -1.301 | -0.138 |
| C2 | -1.571 | -0.673 | -0.067 |
| H3 | -2.454 | 1.301 | -0.138 |
| C4 | -1.571 | 0.673 | -0.067 |
| H5 | 0.161 | -1.609 | -0.999 |
| H6 | -0.048 | -2.067 | 0.708 |
| C7 | -0.149 | -1.245 | -0.008 |
| H8 | -0.047 | 2.067 | 0.708 |
| H9 | 0.161 | 1.608 | -0.999 |
| C10 | -0.149 | 1.245 | -0.009 |
| H11 | 0.783 | 0.000 | 1.507 |
| C12 | 0.715 | 0.000 | 0.412 |
| H13 | 2.692 | -0.889 | 0.120 |
| H14 | 2.693 | 0.889 | 0.120 |
| H15 | 2.068 | -0.000 | -1.289 |
| C16 | 2.133 | -0.000 | -0.195 |
| H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0849 | 2.6012 | 2.1632 | 2.7692 | 2.6631 | 2.3084 | 4.2248 | 4.0044 | 3.4359 | 3.8568 | 3.4693 | 5.1687 | 5.5983 | 4.8434 | 4.7678 | C2 | 1.0849 | 2.1632 | 1.3464 | 2.1778 | 2.2057 | 1.5336 | 3.2301 | 3.0122 | 2.3884 | 2.9110 | 2.4313 | 4.2732 | 4.5447 | 3.8976 | 3.7673 | H3 | 2.6012 | 2.1632 | 1.0849 | 4.0048 | 4.2244 | 3.4358 | 2.6633 | 2.7695 | 2.3086 | 3.8566 | 3.4692 | 5.5983 | 5.1689 | 4.8437 | 4.7679 | C4 | 2.1632 | 1.3464 | 1.0849 | 3.0124 | 3.2298 | 2.3883 | 2.2060 | 2.1778 | 1.5337 | 2.9110 | 2.4313 | 4.5446 | 4.2733 | 3.8977 | 3.7673 | H5 | 2.7692 | 2.1778 | 4.0048 | 3.0124 | 1.7797 | 1.0995 | 4.0582 | 3.2169 | 3.0361 | 3.0421 | 2.2103 | 2.8600 | 3.7281 | 2.5118 | 2.6692 | H6 | 2.6631 | 2.2057 | 4.2244 | 3.2298 | 1.7797 | 1.0957 | 4.1346 | 4.0578 | 3.3901 | 2.3668 | 2.2234 | 3.0400 | 4.0733 | 3.5691 | 3.1376 | C7 | 2.3084 | 1.5336 | 3.4358 | 2.3883 | 1.0995 | 1.0957 | 3.3903 | 3.0358 | 2.4895 | 2.1717 | 1.5729 | 2.8668 | 3.5559 | 2.8470 | 2.6065 | H8 | 4.2248 | 3.2301 | 2.6633 | 2.2060 | 4.0582 | 4.1346 | 3.3903 | 1.7797 | 1.0956 | 2.3670 | 2.2233 | 4.0732 | 3.0400 | 3.5691 | 3.1375 | H9 | 4.0044 | 3.0122 | 2.7695 | 2.1778 | 3.2169 | 4.0578 | 3.0358 | 1.7797 | 1.0995 | 3.0419 | 2.2101 | 3.7280 | 2.8601 | 2.5118 | 2.6691 | C10 | 3.4359 | 2.3884 | 2.3086 | 1.5337 | 3.0361 | 3.3901 | 2.4895 | 1.0956 | 1.0995 | 2.1715 | 1.5727 | 3.5558 | 2.8668 | 2.8471 | 2.6064 | H11 | 3.8568 | 2.9110 | 3.8566 | 2.9110 | 3.0421 | 2.3668 | 2.1717 | 2.3670 | 3.0419 | 2.1715 | 1.0971 | 2.5215 | 2.5216 | 3.0773 | 2.1722 | C12 | 3.4693 | 2.4313 | 3.4692 | 2.4313 | 2.2103 | 2.2234 | 1.5729 | 2.2233 | 2.2101 | 1.5727 | 1.0971 | 2.1872 | 2.1873 | 2.1734 | 1.5422 | H13 | 5.1687 | 4.2732 | 5.5983 | 4.5446 | 2.8600 | 3.0400 | 2.8668 | 4.0732 | 3.7280 | 3.5558 | 2.5215 | 2.1872 | 1.7777 | 1.7796 | 1.0964 | H14 | 5.5983 | 4.5447 | 5.1689 | 4.2733 | 3.7281 | 4.0733 | 3.5559 | 3.0400 | 2.8601 | 2.8668 | 2.5216 | 2.1873 | 1.7777 | 1.7796 | 1.0964 | H15 | 4.8434 | 3.8976 | 4.8437 | 3.8977 | 2.5118 | 3.5691 | 2.8470 | 3.5691 | 2.5118 | 2.8471 | 3.0773 | 2.1734 | 1.7796 | 1.7796 | 1.0965 | C16 | 4.7678 | 3.7673 | 4.7679 | 3.7673 | 2.6692 | 3.1376 | 2.6065 | 3.1375 | 2.6691 | 2.6064 | 2.1722 | 1.5422 | 1.0964 | 1.0964 | 1.0965 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.332 | H1 | C2 | C7 | 122.747 | |
| C2 | C4 | H3 | 125.330 | C2 | C4 | C10 | 111.878 | |
| C2 | C7 | H5 | 110.518 | C2 | C7 | H6 | 112.996 | |
| C2 | C7 | C12 | 102.999 | H3 | C4 | C10 | 122.752 | |
| C4 | C2 | C7 | 111.881 | C4 | C10 | H8 | 113.007 | |
| C4 | C10 | H9 | 110.503 | C4 | C10 | C12 | 103.001 | |
| H5 | C7 | H6 | 108.335 | H5 | C7 | C12 | 110.346 | |
| H6 | C7 | C12 | 111.596 | C7 | C12 | C10 | 104.633 | |
| C7 | C12 | H11 | 107.508 | C7 | C12 | C16 | 113.587 | |
| H8 | C10 | H9 | 108.332 | H8 | C10 | C12 | 111.612 | |
| H9 | C10 | C12 | 110.336 | C10 | C12 | H11 | 107.509 | |
| C10 | C12 | C16 | 113.594 | H11 | C12 | C16 | 109.624 | |
| C12 | C16 | H13 | 110.846 | C12 | C16 | H14 | 110.851 | |
| C12 | C16 | H15 | 109.759 | H13 | C16 | H14 | 108.331 | |
| H13 | C16 | H15 | 108.492 | H14 | C16 | H15 | 108.492 |