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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 | -231.829415 |
| Energy at 298.15K | -231.838042 |
| HF Energy | -230.998189 |
| Nuclear repulsion energy | 180.245375 |
| 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 | 3315 | 3139 | 5.93 | |||
| 2 | A | 3209 | 3039 | 0.91 | |||
| 3 | A | 3204 | 3035 | 20.27 | |||
| 4 | A | 3193 | 3024 | 15.25 | |||
| 5 | A | 3158 | 2991 | 10.94 | |||
| 6 | A | 3143 | 2977 | 45.51 | |||
| 7 | A | 3082 | 2919 | 17.13 | |||
| 8 | A | 3062 | 2900 | 46.98 | |||
| 9 | A | 1728 | 1636 | 82.36 | |||
| 10 | A | 1553 | 1471 | 7.63 | |||
| 11 | A | 1545 | 1463 | 10.78 | |||
| 12 | A | 1529 | 1449 | 12.90 | |||
| 13 | A | 1519 | 1438 | 8.00 | |||
| 14 | A | 1516 | 1436 | 6.91 | |||
| 15 | A | 1457 | 1380 | 18.08 | |||
| 16 | A | 1431 | 1355 | 19.31 | |||
| 17 | A | 1330 | 1260 | 151.01 | |||
| 18 | A | 1233 | 1167 | 0.42 | |||
| 19 | A | 1200 | 1136 | 3.40 | |||
| 20 | A | 1141 | 1081 | 99.15 | |||
| 21 | A | 1080 | 1022 | 1.36 | |||
| 22 | A | 1038 | 983 | 3.82 | |||
| 23 | A | 953 | 903 | 5.12 | |||
| 24 | A | 832 | 788 | 16.58 | |||
| 25 | A | 816 | 773 | 53.34 | |||
| 26 | A | 757 | 717 | 8.15 | |||
| 27 | A | 545 | 516 | 6.26 | |||
| 28 | A | 477 | 451 | 4.66 | |||
| 29 | A | 421 | 398 | 1.03 | |||
| 30 | A | 324 | 307 | 1.15 | |||
| 31 | A | 260 | 246 | 1.56 | |||
| 32 | A | 205 | 194 | 1.09 | |||
| 33 | A | 93 | 88 | 8.01 |
| A | B | C |
|---|---|---|
| 0.26801 | 0.14439 | 0.10183 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.800 | -0.071 | 0.228 |
| H2 | 1.700 | -0.098 | 1.319 |
| H3 | 2.649 | -0.683 | -0.069 |
| H4 | 1.975 | 0.959 | -0.096 |
| O5 | 0.666 | -0.647 | -0.405 |
| C6 | -0.628 | 1.411 | -0.041 |
| H7 | -0.062 | 1.847 | 0.787 |
| H8 | -0.228 | 1.825 | -0.971 |
| H9 | -1.666 | 1.726 | 0.062 |
| C10 | -0.541 | -0.087 | -0.058 |
| C11 | -1.579 | -0.905 | 0.161 |
| H12 | -2.569 | -0.509 | 0.345 |
| H13 | -1.442 | -1.978 | 0.124 |
| C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | C11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0952 | 1.0883 | 1.0936 | 1.4205 | 2.8574 | 2.7306 | 3.0243 | 3.9081 | 2.3586 | 3.4815 | 4.3931 | 3.7630 | H2 | 1.0952 | 1.7804 | 1.7868 | 2.0831 | 3.0893 | 2.6772 | 3.5575 | 4.0295 | 2.6299 | 3.5699 | 4.3980 | 3.8512 | H3 | 1.0883 | 1.7804 | 1.7753 | 2.0117 | 3.8895 | 3.8057 | 3.9222 | 4.9444 | 3.2456 | 4.2409 | 5.2382 | 4.2959 | H4 | 1.0936 | 1.7868 | 1.7753 | 2.0939 | 2.6422 | 2.3906 | 2.5235 | 3.7243 | 2.7248 | 4.0214 | 4.7958 | 4.5110 | O5 | 1.4205 | 2.0831 | 2.0117 | 2.0939 | 2.4580 | 2.8576 | 2.6887 | 3.3598 | 1.3749 | 2.3302 | 3.3244 | 2.5493 | C6 | 2.8574 | 3.0893 | 3.8895 | 2.6422 | 2.4580 | 1.0930 | 1.0939 | 1.0899 | 1.5012 | 2.5122 | 2.7583 | 3.4900 | H7 | 2.7306 | 2.6772 | 3.8057 | 2.3906 | 2.8576 | 1.0930 | 1.7656 | 1.7646 | 2.1642 | 3.2041 | 3.4690 | 4.1199 | H8 | 3.0243 | 3.5575 | 3.9222 | 2.5235 | 2.6887 | 1.0939 | 1.7656 | 1.7736 | 2.1422 | 3.2498 | 3.5590 | 4.1402 | H9 | 3.9081 | 4.0295 | 4.9444 | 3.7243 | 3.3598 | 1.0899 | 1.7646 | 1.7736 | 2.1377 | 2.6345 | 2.4279 | 3.7119 | C10 | 2.3586 | 2.6299 | 3.2456 | 2.7248 | 1.3749 | 1.5012 | 2.1642 | 2.1422 | 2.1377 | 1.3397 | 2.1108 | 2.1027 | C11 | 3.4815 | 3.5699 | 4.2409 | 4.0214 | 2.3302 | 2.5122 | 3.2041 | 3.2498 | 2.6345 | 1.3397 | 1.0819 | 1.0828 | H12 | 4.3931 | 4.3980 | 5.2382 | 4.7958 | 3.3244 | 2.7583 | 3.4690 | 3.5590 | 2.4279 | 2.1108 | 1.0819 | 1.8648 | H13 | 3.7630 | 3.8512 | 4.2959 | 4.5110 | 2.5493 | 3.4900 | 4.1199 | 4.1402 | 3.7119 | 2.1027 | 1.0828 | 1.8648 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O5 | C10 | 115.070 | H2 | C1 | H3 | 109.252 | |
| H2 | C1 | H4 | 109.439 | H2 | C1 | O5 | 111.139 | |
| H3 | C1 | H4 | 108.906 | H3 | C1 | O5 | 105.858 | |
| H4 | C1 | O5 | 112.137 | O5 | C10 | C6 | 117.368 | |
| O5 | C10 | C11 | 118.269 | C6 | C10 | C11 | 124.230 | |
| H7 | C6 | H8 | 107.682 | H7 | C6 | H9 | 107.869 | |
| H7 | C6 | C10 | 112.110 | H8 | C6 | H9 | 108.619 | |
| H8 | C6 | C10 | 110.285 | H9 | C6 | C10 | 110.163 | |
| C10 | C11 | H12 | 120.935 | C10 | C11 | H13 | 120.078 | |
| H12 | C11 | H13 | 118.960 |