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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 | -233.993596 |
| Energy at 298.15K | -234.004754 |
| HF Energy | -233.039725 |
| Nuclear repulsion energy | 235.447240 |
| 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 | 3262 | 3081 | 15.05 | |||
| 2 | A | 3236 | 3056 | 2.99 | |||
| 3 | A | 3190 | 3013 | 23.86 | |||
| 4 | A | 3187 | 3010 | 15.15 | |||
| 5 | A | 3177 | 3001 | 21.06 | |||
| 6 | A | 3150 | 2976 | 18.08 | |||
| 7 | A | 3108 | 2936 | 19.15 | |||
| 8 | A | 3094 | 2922 | 17.95 | |||
| 9 | A | 3088 | 2917 | 29.07 | |||
| 10 | A | 3062 | 2892 | 20.62 | |||
| 11 | A | 1662 | 1570 | 0.57 | |||
| 12 | A | 1529 | 1444 | 3.65 | |||
| 13 | A | 1526 | 1441 | 4.50 | |||
| 14 | A | 1521 | 1437 | 1.21 | |||
| 15 | A | 1503 | 1420 | 1.51 | |||
| 16 | A | 1424 | 1345 | 2.35 | |||
| 17 | A | 1401 | 1323 | 5.36 | |||
| 18 | A | 1353 | 1278 | 0.20 | |||
| 19 | A | 1340 | 1266 | 1.25 | |||
| 20 | A | 1327 | 1254 | 2.07 | |||
| 21 | A | 1305 | 1233 | 0.62 | |||
| 22 | A | 1238 | 1169 | 0.88 | |||
| 23 | A | 1219 | 1151 | 0.22 | |||
| 24 | A | 1160 | 1096 | 0.55 | |||
| 25 | A | 1130 | 1068 | 3.93 | |||
| 26 | A | 1118 | 1056 | 3.57 | |||
| 27 | A | 1089 | 1029 | 2.46 | |||
| 28 | A | 1023 | 966 | 1.57 | |||
| 29 | A | 981 | 926 | 1.10 | |||
| 30 | A | 967 | 914 | 1.08 | |||
| 31 | A | 965 | 911 | 0.33 | |||
| 32 | A | 934 | 882 | 1.96 | |||
| 33 | A | 877 | 829 | 1.74 | |||
| 34 | A | 840 | 793 | 1.02 | |||
| 35 | A | 758 | 716 | 9.43 | |||
| 36 | A | 746 | 705 | 18.84 | |||
| 37 | A | 576 | 544 | 3.14 | |||
| 38 | A | 496 | 468 | 2.00 | |||
| 39 | A | 345 | 326 | 0.02 | |||
| 40 | A | 285 | 269 | 0.13 | |||
| 41 | A | 248 | 234 | 0.03 | |||
| 42 | A | 131 | 124 | 0.07 |
| A | B | C |
|---|---|---|
| 0.22612 | 0.10636 | 0.07944 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.303 | 2.207 | 0.078 |
| C2 | 0.096 | 1.199 | 0.080 |
| H3 | 2.163 | 1.575 | -0.393 |
| C4 | 1.371 | 0.872 | -0.164 |
| H5 | 2.082 | -0.820 | 0.954 |
| H6 | 2.239 | -1.036 | -0.783 |
| C7 | 1.598 | -0.611 | -0.007 |
| H8 | 0.029 | -2.077 | 0.534 |
| H9 | -0.096 | -1.393 | -1.089 |
| C10 | 0.162 | -1.165 | -0.050 |
| H11 | -0.867 | -0.056 | 1.514 |
| C12 | -0.741 | -0.009 | 0.424 |
| H13 | -2.728 | 0.828 | 0.125 |
| H14 | -2.663 | -0.933 | 0.010 |
| H15 | -2.033 | 0.063 | -1.309 |
| C16 | -2.123 | -0.012 | -0.223 |
| H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0841 | 2.5889 | 2.1546 | 3.9526 | 4.2093 | 3.4001 | 4.3207 | 3.7899 | 3.4059 | 2.7388 | 2.2844 | 2.7899 | 3.9280 | 3.0839 | 2.8854 | C2 | 1.0841 | 2.1533 | 1.3384 | 2.9644 | 3.2141 | 2.3534 | 3.3078 | 2.8499 | 2.3682 | 2.1354 | 1.5091 | 2.8488 | 3.4872 | 2.7843 | 2.5462 | H3 | 2.5889 | 2.1533 | 1.0832 | 2.7496 | 2.6406 | 2.2903 | 4.3298 | 3.7943 | 3.4099 | 3.9343 | 3.4072 | 4.9747 | 5.4532 | 4.5528 | 4.5734 | C4 | 2.1546 | 1.3384 | 1.0832 | 2.1500 | 2.1856 | 1.5086 | 3.3144 | 2.8530 | 2.3716 | 2.9475 | 2.3629 | 4.1094 | 4.4225 | 3.6812 | 3.6046 | H5 | 3.9526 | 2.9644 | 2.7496 | 2.1500 | 1.7573 | 1.0963 | 2.4434 | 3.0412 | 2.1947 | 3.0980 | 2.9858 | 5.1521 | 4.8396 | 4.7791 | 4.4413 | H6 | 4.2093 | 3.2141 | 2.6406 | 2.1856 | 1.7573 | 1.0925 | 2.7751 | 2.3824 | 2.2064 | 3.9855 | 3.3756 | 5.3824 | 4.9665 | 4.4425 | 4.5154 | C7 | 3.4001 | 2.3534 | 2.2903 | 1.5086 | 1.0963 | 1.0925 | 2.2144 | 2.1574 | 1.5402 | 2.9493 | 2.4540 | 4.5610 | 4.2731 | 3.9161 | 3.7752 | H8 | 4.3207 | 3.3078 | 4.3298 | 3.3144 | 2.4434 | 2.7751 | 2.2144 | 1.7657 | 1.0914 | 2.4182 | 2.2102 | 4.0258 | 2.9718 | 3.4973 | 3.0772 | H9 | 3.7899 | 2.8499 | 3.7943 | 2.8530 | 3.0412 | 2.3824 | 2.1574 | 1.7657 | 1.0941 | 3.0262 | 2.1498 | 3.6514 | 2.8293 | 2.4332 | 2.6008 | C10 | 3.4059 | 2.3682 | 3.4099 | 2.3716 | 2.1947 | 2.2064 | 1.5402 | 1.0914 | 1.0941 | 2.1762 | 1.5421 | 3.5146 | 2.8347 | 2.8124 | 2.5649 | H11 | 2.7388 | 2.1354 | 3.9343 | 2.9475 | 3.0980 | 3.9855 | 2.9493 | 2.4182 | 3.0262 | 2.1762 | 1.0987 | 2.4846 | 2.5015 | 3.0569 | 2.1441 | C12 | 2.2844 | 1.5091 | 3.4072 | 2.3629 | 2.9858 | 3.3756 | 2.4540 | 2.2102 | 2.1498 | 1.5421 | 1.0987 | 2.1760 | 2.1720 | 2.1624 | 1.5255 | H13 | 2.7899 | 2.8488 | 4.9747 | 4.1094 | 5.1521 | 5.3824 | 4.5610 | 4.0258 | 3.6514 | 3.5146 | 2.4846 | 2.1760 | 1.7656 | 1.7677 | 1.0922 | H14 | 3.9280 | 3.4872 | 5.4532 | 4.4225 | 4.8396 | 4.9665 | 4.2731 | 2.9718 | 2.8293 | 2.8347 | 2.5015 | 2.1720 | 1.7656 | 1.7685 | 1.0923 | H15 | 3.0839 | 2.7843 | 4.5528 | 3.6812 | 4.7791 | 4.4425 | 3.9161 | 3.4973 | 2.4332 | 2.8124 | 3.0569 | 2.1624 | 1.7677 | 1.7685 | 1.0923 | C16 | 2.8854 | 2.5462 | 4.5734 | 3.6046 | 4.4413 | 4.5154 | 3.7752 | 3.0772 | 2.6008 | 2.5649 | 2.1441 | 1.5255 | 1.0922 | 1.0923 | 1.0923 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.269 | H1 | C2 | C12 | 122.666 | |
| C2 | C4 | H3 | 125.210 | C2 | C4 | C7 | 111.369 | |
| C2 | C12 | C10 | 101.818 | C2 | C12 | H11 | 108.922 | |
| C2 | C12 | C16 | 114.081 | H3 | C4 | C7 | 123.341 | |
| C4 | C2 | C12 | 112.020 | C4 | C7 | H5 | 110.249 | |
| C4 | C7 | H6 | 113.370 | C4 | C7 | C10 | 102.132 | |
| H5 | C7 | H6 | 106.802 | H5 | C7 | C10 | 111.591 | |
| H6 | C7 | C10 | 112.769 | C7 | C10 | H8 | 113.492 | |
| C7 | C10 | H9 | 108.785 | C7 | C10 | C12 | 105.532 | |
| H8 | C10 | H9 | 107.781 | H8 | C10 | C12 | 113.010 | |
| H9 | C10 | C12 | 108.068 | C10 | C12 | H11 | 109.854 | |
| C10 | C12 | C16 | 113.469 | H11 | C12 | C16 | 108.491 | |
| C12 | C16 | H13 | 111.382 | C12 | C16 | H14 | 111.057 | |
| C12 | C16 | H15 | 110.290 | H13 | C16 | H14 | 107.852 | |
| H13 | C16 | H15 | 108.038 | H14 | C16 | H15 | 108.096 |