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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 | -39.527350 |
| Energy at 298.15K | -39.538461 |
| HF Energy | -38.742659 |
| Nuclear repulsion energy | 127.146144 |
| 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 | 3219 | 3067 | 27.71 | |||
| 2 | A | 3193 | 3042 | 9.02 | |||
| 3 | A | 3150 | 3001 | 50.19 | |||
| 4 | A | 3146 | 2998 | 29.99 | |||
| 5 | A | 3139 | 2991 | 36.06 | |||
| 6 | A | 3117 | 2970 | 27.92 | |||
| 7 | A | 3068 | 2923 | 33.80 | |||
| 8 | A | 3053 | 2909 | 39.97 | |||
| 9 | A | 3049 | 2906 | 39.33 | |||
| 10 | A | 3029 | 2886 | 33.48 | |||
| 11 | A | 1634 | 1557 | 1.28 | |||
| 12 | A | 1538 | 1465 | 4.53 | |||
| 13 | A | 1534 | 1462 | 4.48 | |||
| 14 | A | 1530 | 1458 | 4.62 | |||
| 15 | A | 1517 | 1445 | 2.29 | |||
| 16 | A | 1439 | 1371 | 4.65 | |||
| 17 | A | 1405 | 1338 | 4.85 | |||
| 18 | A | 1358 | 1294 | 0.46 | |||
| 19 | A | 1349 | 1286 | 0.52 | |||
| 20 | A | 1336 | 1273 | 2.05 | |||
| 21 | A | 1305 | 1244 | 1.14 | |||
| 22 | A | 1240 | 1181 | 1.16 | |||
| 23 | A | 1221 | 1164 | 0.47 | |||
| 24 | A | 1158 | 1103 | 0.97 | |||
| 25 | A | 1127 | 1074 | 3.73 | |||
| 26 | A | 1117 | 1064 | 4.88 | |||
| 27 | A | 1085 | 1033 | 3.05 | |||
| 28 | A | 1019 | 970 | 1.65 | |||
| 29 | A | 980 | 934 | 1.00 | |||
| 30 | A | 959 | 914 | 1.22 | |||
| 31 | A | 932 | 888 | 0.20 | |||
| 32 | A | 926 | 883 | 3.44 | |||
| 33 | A | 868 | 827 | 1.95 | |||
| 34 | A | 836 | 797 | 0.99 | |||
| 35 | A | 752 | 716 | 6.45 | |||
| 36 | A | 734 | 699 | 41.33 | |||
| 37 | A | 577 | 550 | 5.09 | |||
| 38 | A | 493 | 470 | 2.72 | |||
| 39 | A | 345 | 328 | 0.02 | |||
| 40 | A | 286 | 273 | 0.11 | |||
| 41 | A | 244 | 232 | 0.06 | |||
| 42 | A | 127 | 121 | 0.09 |
| A | B | C |
|---|---|---|
| 0.22238 | 0.10495 | 0.07833 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.299 | 2.239 | 0.091 |
| C2 | 0.106 | 1.227 | 0.091 |
| H3 | 2.182 | 1.625 | -0.397 |
| C4 | 1.396 | 0.909 | -0.163 |
| H5 | 2.131 | -0.800 | 0.945 |
| H6 | 2.270 | -1.002 | -0.807 |
| C7 | 1.636 | -0.586 | -0.014 |
| H8 | 0.075 | -2.061 | 0.564 |
| H9 | -0.072 | -1.405 | -1.081 |
| C10 | 0.193 | -1.156 | -0.044 |
| H11 | -0.852 | -0.054 | 1.528 |
| C12 | -0.726 | 0.001 | 0.433 |
| H13 | -2.736 | 0.815 | 0.138 |
| H14 | -2.641 | -0.951 | -0.000 |
| H15 | -2.018 | 0.076 | -1.310 |
| C16 | -2.115 | -0.014 | -0.222 |
| H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0899 | 2.6012 | 2.1690 | 3.9835 | 4.2316 | 3.4256 | 4.3421 | 3.8338 | 3.4328 | 2.7616 | 2.3040 | 2.8234 | 3.9586 | 3.0976 | 2.9112 | C2 | 1.0899 | 2.1691 | 1.3524 | 2.9900 | 3.2335 | 2.3747 | 3.3220 | 2.8856 | 2.3880 | 2.1502 | 1.5205 | 2.8721 | 3.5065 | 2.7920 | 2.5635 | H3 | 2.6012 | 2.1691 | 1.0889 | 2.7721 | 2.6603 | 2.3095 | 4.3529 | 3.8374 | 3.4371 | 3.9657 | 3.4322 | 5.0127 | 5.4817 | 4.5680 | 4.6023 | C4 | 2.1690 | 1.3524 | 1.0889 | 2.1652 | 2.1976 | 1.5213 | 3.3303 | 2.8892 | 2.3923 | 2.9728 | 2.3832 | 4.1438 | 4.4472 | 3.6960 | 3.6307 | H5 | 3.9835 | 2.9900 | 2.7721 | 2.1652 | 1.7691 | 1.1006 | 2.4421 | 3.0538 | 2.2053 | 3.1301 | 3.0110 | 5.1915 | 4.8671 | 4.8032 | 4.4737 | H6 | 4.2316 | 3.2335 | 2.6603 | 2.1976 | 1.7691 | 1.0969 | 2.7959 | 2.3922 | 2.2182 | 4.0123 | 3.3937 | 5.4088 | 4.9766 | 4.4498 | 4.5330 | C7 | 3.4256 | 2.3747 | 2.3095 | 1.5213 | 1.1006 | 1.0969 | 2.2238 | 2.1738 | 1.5519 | 2.9754 | 2.4744 | 4.5937 | 4.2922 | 3.9331 | 3.8004 | H8 | 4.3421 | 3.3220 | 4.3529 | 3.3303 | 2.4421 | 2.7959 | 2.2238 | 1.7768 | 1.0966 | 2.4127 | 2.2160 | 4.0445 | 2.9877 | 3.5303 | 3.0993 | H9 | 3.8338 | 2.8856 | 3.8374 | 2.8892 | 3.0538 | 2.3922 | 2.1738 | 1.7768 | 1.0986 | 3.0395 | 2.1666 | 3.6753 | 2.8230 | 2.4558 | 2.6162 | C10 | 3.4328 | 2.3880 | 3.4371 | 2.3923 | 2.2053 | 2.2182 | 1.5519 | 1.0966 | 1.0986 | 2.1859 | 1.5522 | 3.5350 | 2.8411 | 2.8301 | 2.5811 | H11 | 2.7616 | 2.1502 | 3.9657 | 2.9728 | 3.1301 | 4.0123 | 2.9754 | 2.4127 | 3.0395 | 2.1859 | 1.1033 | 2.4971 | 2.5181 | 3.0713 | 2.1586 | C12 | 2.3040 | 1.5205 | 3.4322 | 2.3832 | 3.0110 | 3.3937 | 2.4744 | 2.2160 | 2.1666 | 1.5522 | 1.1033 | 2.1890 | 2.1821 | 2.1717 | 1.5364 | H13 | 2.8234 | 2.8721 | 5.0127 | 4.1438 | 5.1915 | 5.4088 | 4.5937 | 4.0445 | 3.6753 | 3.5350 | 2.4971 | 2.1890 | 1.7743 | 1.7777 | 1.0967 | H14 | 3.9586 | 3.5065 | 5.4817 | 4.4472 | 4.8671 | 4.9766 | 4.2922 | 2.9877 | 2.8230 | 2.8411 | 2.5181 | 2.1821 | 1.7743 | 1.7780 | 1.0969 | H15 | 3.0976 | 2.7920 | 4.5680 | 3.6960 | 4.8032 | 4.4498 | 3.9331 | 3.5303 | 2.4558 | 2.8301 | 3.0713 | 2.1717 | 1.7777 | 1.7780 | 1.0967 | C16 | 2.9112 | 2.5635 | 4.6023 | 3.6307 | 4.4737 | 4.5330 | 3.8004 | 3.0993 | 2.6162 | 2.5811 | 2.1586 | 1.5364 | 1.0967 | 1.0969 | 1.0967 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 124.920 | H1 | C2 | C12 | 123.070 | |
| C2 | C4 | H3 | 125.018 | C2 | C4 | C7 | 111.315 | |
| C2 | C12 | C10 | 102.000 | C2 | C12 | H11 | 109.031 | |
| C2 | C12 | C16 | 113.979 | H3 | C4 | C7 | 123.605 | |
| C4 | C2 | C12 | 111.972 | C4 | C7 | H5 | 110.312 | |
| C4 | C7 | H6 | 113.145 | C4 | C7 | C10 | 102.233 | |
| H5 | C7 | H6 | 107.233 | H5 | C7 | C10 | 111.346 | |
| H6 | C7 | C10 | 112.610 | C7 | C10 | H8 | 113.083 | |
| C7 | C10 | H9 | 108.997 | C7 | C10 | C12 | 105.714 | |
| H8 | C10 | H9 | 108.072 | H8 | C10 | C12 | 112.425 | |
| H9 | C10 | C12 | 108.423 | C10 | C12 | H11 | 109.643 | |
| C10 | C12 | C16 | 113.374 | H11 | C12 | C16 | 108.605 | |
| C12 | C16 | H13 | 111.378 | C12 | C16 | H14 | 110.816 | |
| C12 | C16 | H15 | 109.999 | H13 | C16 | H14 | 107.966 | |
| H13 | C16 | H15 | 108.283 | H14 | C16 | H15 | 108.298 |