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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 | -230.658374 |
| Energy at 298.15K | -230.665707 |
| HF Energy | -229.834360 |
| Nuclear repulsion energy | 174.712085 |
| 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 | 3292 | 3117 | 6.76 | |||
| 2 | A | 3265 | 3092 | 2.48 | |||
| 3 | A | 3189 | 3020 | 28.44 | |||
| 4 | A | 3147 | 2981 | 19.99 | |||
| 5 | A | 3086 | 2923 | 49.34 | |||
| 6 | A | 3074 | 2911 | 34.72 | |||
| 7 | A | 1666 | 1578 | 44.99 | |||
| 8 | A | 1551 | 1469 | 1.51 | |||
| 9 | A | 1530 | 1449 | 1.35 | |||
| 10 | A | 1429 | 1353 | 1.93 | |||
| 11 | A | 1356 | 1284 | 2.93 | |||
| 12 | A | 1322 | 1252 | 7.84 | |||
| 13 | A | 1267 | 1200 | 14.09 | |||
| 14 | A | 1239 | 1173 | 21.65 | |||
| 15 | A | 1180 | 1117 | 63.81 | |||
| 16 | A | 1114 | 1055 | 21.63 | |||
| 17 | A | 1091 | 1033 | 19.69 | |||
| 18 | A | 1034 | 979 | 8.29 | |||
| 19 | A | 972 | 920 | 14.00 | |||
| 20 | A | 965 | 914 | 32.78 | |||
| 21 | A | 898 | 851 | 5.95 | |||
| 22 | A | 872 | 826 | 7.13 | |||
| 23 | A | 843 | 799 | 7.23 | |||
| 24 | A | 717 | 679 | 44.74 | |||
| 25 | A | 661 | 626 | 1.06 | |||
| 26 | A | 460 | 436 | 25.50 | |||
| 27 | A | 190 | 180 | 1.85 |
| A | B | C |
|---|---|---|
| 0.27306 | 0.26011 | 0.14231 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.771 | 2.184 | 0.146 |
| C2 | 0.418 | 1.164 | 0.082 |
| H3 | 2.271 | -0.021 | 0.037 |
| C4 | 1.192 | 0.072 | 0.013 |
| O5 | 0.522 | -1.109 | -0.125 |
| H6 | -1.359 | 0.940 | -1.133 |
| H7 | -1.720 | 1.174 | 0.584 |
| C8 | -1.014 | 0.721 | -0.116 |
| H9 | -1.475 | -1.419 | -0.506 |
| H10 | -1.062 | -1.020 | 1.187 |
| C11 | -0.864 | -0.785 | 0.135 |
| H1 | C2 | H3 | C4 | O5 | H6 | H7 | C8 | H9 | H10 | C11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0811 | 2.6692 | 2.1578 | 3.3140 | 2.7785 | 2.7234 | 2.3219 | 4.2955 | 3.8354 | 3.3895 | C2 | 1.0811 | 2.1996 | 1.3402 | 2.2853 | 2.1649 | 2.1965 | 1.5117 | 3.2564 | 2.8605 | 2.3338 | H3 | 2.6692 | 2.1996 | 1.0830 | 2.0660 | 3.9329 | 4.2018 | 3.3707 | 4.0353 | 3.6647 | 3.2283 | C4 | 2.1578 | 1.3402 | 1.0830 | 1.3651 | 2.9286 | 3.1655 | 2.3029 | 3.0997 | 2.7660 | 2.2310 | O5 | 3.3140 | 2.2853 | 2.0660 | 1.3651 | 2.9589 | 3.2779 | 2.3898 | 2.0572 | 2.0590 | 1.4475 | H6 | 2.7785 | 2.1649 | 3.9329 | 2.9286 | 2.9589 | 1.7706 | 1.0968 | 2.4432 | 3.0515 | 2.1974 | H7 | 2.7234 | 2.1965 | 4.2018 | 3.1655 | 3.2779 | 1.7706 | 1.0925 | 2.8233 | 2.3684 | 2.1844 | C8 | 2.3219 | 1.5117 | 3.3707 | 2.3029 | 2.3898 | 1.0968 | 1.0925 | 2.2240 | 2.1751 | 1.5344 | H9 | 4.2955 | 3.2564 | 4.0353 | 3.0997 | 2.0572 | 2.4432 | 2.8233 | 2.2240 | 1.7877 | 1.0894 | H10 | 3.8354 | 2.8605 | 3.6647 | 2.7660 | 2.0590 | 3.0515 | 2.3684 | 2.1751 | 1.7877 | 1.0956 | C11 | 3.3895 | 2.3338 | 3.2283 | 2.2310 | 1.4475 | 2.1974 | 2.1844 | 1.5344 | 1.0894 | 1.0956 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.709 | H1 | C2 | C8 | 126.354 | |
| C2 | C4 | H3 | 130.085 | C2 | C4 | O5 | 115.287 | |
| C2 | C8 | H6 | 111.186 | C2 | C8 | H7 | 114.047 | |
| C2 | C8 | C11 | 100.016 | H3 | C4 | O5 | 114.621 | |
| C4 | C2 | C8 | 107.549 | C4 | O5 | C11 | 104.934 | |
| O5 | C11 | C8 | 106.496 | O5 | C11 | H9 | 107.532 | |
| O5 | C11 | H10 | 107.312 | H6 | C8 | H7 | 107.952 | |
| H6 | C8 | C11 | 112.191 | H7 | C8 | C11 | 111.406 | |
| C8 | C11 | H9 | 114.854 | C8 | C11 | H10 | 110.481 | |
| H9 | C11 | H10 | 109.808 |