| |
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 | -233.962702 |
| Energy at 298.15K | -233.973928 |
| HF Energy | -233.032652 |
| Nuclear repulsion energy | 235.150257 |
| 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 | 3300 | 3074 | 23.00 | |||
| 2 | A | 3273 | 3049 | 7.99 | |||
| 3 | A | 3201 | 2982 | 37.85 | |||
| 4 | A | 3200 | 2981 | 41.95 | |||
| 5 | A | 3192 | 2974 | 28.92 | |||
| 6 | A | 3170 | 2953 | 30.39 | |||
| 7 | A | 3129 | 2915 | 31.21 | |||
| 8 | A | 3115 | 2902 | 21.39 | |||
| 9 | A | 3113 | 2900 | 48.86 | |||
| 10 | A | 3081 | 2870 | 29.07 | |||
| 11 | A | 1723 | 1605 | 2.43 | |||
| 12 | A | 1558 | 1452 | 1.70 | |||
| 13 | A | 1551 | 1445 | 5.94 | |||
| 14 | A | 1548 | 1443 | 3.80 | |||
| 15 | A | 1538 | 1433 | 1.64 | |||
| 16 | A | 1464 | 1364 | 3.51 | |||
| 17 | A | 1442 | 1344 | 5.17 | |||
| 18 | A | 1391 | 1296 | 0.30 | |||
| 19 | A | 1380 | 1286 | 0.61 | |||
| 20 | A | 1363 | 1269 | 3.25 | |||
| 21 | A | 1342 | 1250 | 0.89 | |||
| 22 | A | 1265 | 1178 | 0.72 | |||
| 23 | A | 1241 | 1156 | 0.54 | |||
| 24 | A | 1182 | 1101 | 0.66 | |||
| 25 | A | 1153 | 1074 | 3.21 | |||
| 26 | A | 1141 | 1063 | 4.97 | |||
| 27 | A | 1107 | 1031 | 2.70 | |||
| 28 | A | 1035 | 964 | 1.42 | |||
| 29 | A | 1003 | 934 | 0.73 | |||
| 30 | A | 976 | 909 | 1.22 | |||
| 31 | A | 970 | 904 | 0.52 | |||
| 32 | A | 941 | 877 | 2.62 | |||
| 33 | A | 886 | 825 | 1.64 | |||
| 34 | A | 853 | 795 | 1.01 | |||
| 35 | A | 771 | 718 | 2.90 | |||
| 36 | A | 750 | 698 | 42.65 | |||
| 37 | A | 594 | 553 | 4.70 | |||
| 38 | A | 506 | 471 | 2.42 | |||
| 39 | A | 351 | 327 | 0.03 | |||
| 40 | A | 291 | 271 | 0.08 | |||
| 41 | A | 247 | 230 | 0.04 | |||
| 42 | A | 128 | 119 | 0.09 |
| A | B | C |
|---|---|---|
| 0.22454 | 0.10617 | 0.07913 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.298 | 2.211 | 0.105 |
| C2 | 0.098 | 1.205 | 0.094 |
| H3 | 2.163 | 1.577 | -0.386 |
| C4 | 1.370 | 0.877 | -0.161 |
| H5 | 2.136 | -0.839 | 0.891 |
| H6 | 2.196 | -1.019 | -0.852 |
| C7 | 1.601 | -0.612 | -0.034 |
| H8 | 0.056 | -2.048 | 0.625 |
| H9 | -0.121 | -1.473 | -1.027 |
| C10 | 0.162 | -1.175 | -0.016 |
| H11 | -0.901 | -0.043 | 1.511 |
| C12 | -0.749 | -0.005 | 0.426 |
| H13 | -2.725 | 0.832 | 0.088 |
| H14 | -2.662 | -0.928 | -0.010 |
| H15 | -2.013 | 0.052 | -1.327 |
| C16 | -2.120 | -0.012 | -0.244 |
| H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0815 | 2.5882 | 2.1527 | 3.9808 | 4.1918 | 3.4054 | 4.3057 | 3.8581 | 3.4191 | 2.7238 | 2.2843 | 2.7919 | 3.9312 | 3.1071 | 2.8955 | C2 | 1.0815 | 2.1519 | 1.3384 | 2.9947 | 3.2002 | 2.3615 | 3.2967 | 2.9111 | 2.3830 | 2.1361 | 1.5142 | 2.8479 | 3.4895 | 2.7936 | 2.5525 | H3 | 2.5882 | 2.1519 | 1.0806 | 2.7325 | 2.6382 | 2.2869 | 4.3130 | 3.8638 | 3.4222 | 3.9503 | 3.4120 | 4.9671 | 5.4490 | 4.5440 | 4.5703 | C4 | 2.1527 | 1.3384 | 1.0806 | 2.1538 | 2.1808 | 1.5123 | 3.3022 | 2.9151 | 2.3858 | 2.9665 | 2.3700 | 4.1035 | 4.4205 | 3.6726 | 3.6030 | H5 | 3.9808 | 2.9947 | 2.7325 | 2.1538 | 1.7533 | 1.0929 | 2.4210 | 3.0297 | 2.1989 | 3.2006 | 3.0395 | 5.2030 | 4.8829 | 4.7889 | 4.4824 | H6 | 4.1918 | 3.2002 | 2.6382 | 2.1808 | 1.7533 | 1.0899 | 2.7959 | 2.3673 | 2.2043 | 4.0155 | 3.3668 | 5.3407 | 4.9307 | 4.3688 | 4.4733 | C7 | 3.4054 | 2.3615 | 2.2869 | 1.5123 | 1.0929 | 1.0899 | 2.2102 | 2.1664 | 1.5455 | 2.9953 | 2.4709 | 4.5625 | 4.2747 | 3.8955 | 3.7752 | H8 | 4.3057 | 3.2967 | 4.3130 | 3.3022 | 2.4210 | 2.7959 | 2.2102 | 1.7586 | 1.0888 | 2.3922 | 2.2053 | 4.0396 | 3.0075 | 3.5363 | 3.1047 | H9 | 3.8581 | 2.9111 | 3.8638 | 2.9151 | 3.0297 | 2.3673 | 2.1664 | 1.7586 | 1.0914 | 3.0155 | 2.1590 | 3.6515 | 2.7904 | 2.4484 | 2.5967 | C10 | 3.4191 | 2.3830 | 3.4222 | 2.3858 | 2.1989 | 2.2043 | 1.5455 | 1.0888 | 1.0914 | 2.1775 | 1.5472 | 3.5172 | 2.8344 | 2.8203 | 2.5713 | H11 | 2.7238 | 2.1361 | 3.9503 | 2.9665 | 3.2006 | 4.0155 | 2.9953 | 2.3922 | 3.0155 | 2.1775 | 1.0955 | 2.4733 | 2.4890 | 3.0495 | 2.1372 | C12 | 2.2843 | 1.5142 | 3.4120 | 2.3700 | 3.0395 | 3.3668 | 2.4709 | 2.2053 | 2.1590 | 1.5472 | 1.0955 | 2.1723 | 2.1679 | 2.1623 | 1.5262 | H13 | 2.7919 | 2.8479 | 4.9671 | 4.1035 | 5.2030 | 5.3407 | 4.5625 | 4.0396 | 3.6515 | 3.5172 | 2.4733 | 2.1723 | 1.7634 | 1.7654 | 1.0898 | H14 | 3.9312 | 3.4895 | 5.4490 | 4.4205 | 4.8829 | 4.9307 | 4.2747 | 3.0075 | 2.7904 | 2.8344 | 2.4890 | 2.1679 | 1.7634 | 1.7658 | 1.0898 | H15 | 3.1071 | 2.7936 | 4.5440 | 3.6726 | 4.7889 | 4.3688 | 3.8955 | 3.5363 | 2.4484 | 2.8203 | 3.0495 | 2.1623 | 1.7654 | 1.7658 | 1.0901 | C16 | 2.8955 | 2.5525 | 4.5703 | 3.6030 | 4.4824 | 4.4733 | 3.7752 | 3.1047 | 2.5967 | 2.5713 | 2.1372 | 1.5262 | 1.0898 | 1.0898 | 1.0901 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.316 | H1 | C2 | C12 | 122.422 | |
| C2 | C4 | H3 | 125.314 | C2 | C4 | C7 | 111.727 | |
| C2 | C12 | C10 | 102.221 | C2 | C12 | H11 | 108.817 | |
| C2 | C12 | C16 | 114.184 | H3 | C4 | C7 | 122.900 | |
| C4 | C2 | C12 | 112.223 | C4 | C7 | H5 | 110.493 | |
| C4 | C7 | H6 | 112.866 | C4 | C7 | C10 | 102.559 | |
| H5 | C7 | H6 | 106.882 | H5 | C7 | C10 | 111.751 | |
| H6 | C7 | C10 | 112.374 | C7 | C10 | H8 | 112.922 | |
| C7 | C10 | H9 | 109.273 | C7 | C10 | C12 | 106.054 | |
| H8 | C10 | H9 | 107.526 | H8 | C10 | C12 | 112.396 | |
| H9 | C10 | C12 | 108.583 | C10 | C12 | H11 | 109.787 | |
| C10 | C12 | C16 | 113.570 | H11 | C12 | C16 | 108.087 | |
| C12 | C16 | H13 | 111.182 | C12 | C16 | H14 | 110.825 | |
| C12 | C16 | H15 | 110.365 | H13 | C16 | H14 | 108.000 | |
| H13 | C16 | H15 | 108.164 | H14 | C16 | H15 | 108.196 |