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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 | -231.730359 |
| Energy at 298.15K | -231.738947 |
| HF Energy | -230.962893 |
| Nuclear repulsion energy | 180.167648 |
| 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 | 3378 | 3156 | 5.75 | |||
| 2 | A | 3269 | 3054 | 0.57 | |||
| 3 | A | 3252 | 3039 | 19.09 | |||
| 4 | A | 3247 | 3034 | 17.10 | |||
| 5 | A | 3214 | 3003 | 12.67 | |||
| 6 | A | 3194 | 2985 | 44.25 | |||
| 7 | A | 3130 | 2925 | 15.68 | |||
| 8 | A | 3107 | 2903 | 47.46 | |||
| 9 | A | 1759 | 1644 | 67.96 | |||
| 10 | A | 1574 | 1470 | 7.05 | |||
| 11 | A | 1564 | 1462 | 7.51 | |||
| 12 | A | 1552 | 1450 | 8.24 | |||
| 13 | A | 1539 | 1438 | 5.86 | |||
| 14 | A | 1528 | 1428 | 1.51 | |||
| 15 | A | 1477 | 1380 | 6.96 | |||
| 16 | A | 1451 | 1356 | 25.38 | |||
| 17 | A | 1338 | 1250 | 156.46 | |||
| 18 | A | 1235 | 1154 | 0.14 | |||
| 19 | A | 1204 | 1125 | 3.87 | |||
| 20 | A | 1147 | 1071 | 93.96 | |||
| 21 | A | 1096 | 1024 | 1.31 | |||
| 22 | A | 1047 | 979 | 3.44 | |||
| 23 | A | 957 | 894 | 5.06 | |||
| 24 | A | 837 | 782 | 54.62 | |||
| 25 | A | 831 | 777 | 8.07 | |||
| 26 | A | 767 | 717 | 2.72 | |||
| 27 | A | 540 | 505 | 4.10 | |||
| 28 | A | 472 | 441 | 4.99 | |||
| 29 | A | 418 | 391 | 0.61 | |||
| 30 | A | 320 | 299 | 1.13 | |||
| 31 | A | 247 | 231 | 1.35 | |||
| 32 | A | 201 | 188 | 1.06 | |||
| 33 | A | 84 | 79 | 7.45 |
| A | B | C |
|---|---|---|
| 0.26983 | 0.14362 | 0.10124 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.810 | -0.071 | 0.217 |
| H2 | 1.730 | -0.066 | 1.305 |
| H3 | 2.649 | -0.694 | -0.076 |
| H4 | 1.984 | 0.945 | -0.136 |
| O5 | 0.663 | -0.661 | -0.385 |
| C6 | -0.620 | 1.412 | -0.042 |
| H7 | -0.041 | 1.843 | 0.773 |
| H8 | -0.233 | 1.817 | -0.976 |
| H9 | -1.651 | 1.731 | 0.075 |
| C10 | -0.548 | -0.085 | -0.053 |
| C11 | -1.592 | -0.894 | 0.155 |
| H12 | -2.576 | -0.488 | 0.325 |
| H13 | -1.466 | -1.964 | 0.128 |
| C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | C11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0913 | 1.0849 | 1.0900 | 1.4232 | 2.8582 | 2.7205 | 3.0269 | 3.9047 | 2.3735 | 3.5010 | 4.4066 | 3.7842 | H2 | 1.0913 | 1.7740 | 1.7783 | 2.0856 | 3.0847 | 2.6573 | 3.5495 | 4.0210 | 2.6520 | 3.6120 | 4.4355 | 3.8987 | H3 | 1.0849 | 1.7740 | 1.7696 | 2.0104 | 3.8883 | 3.7938 | 3.9268 | 4.9389 | 3.2548 | 4.2526 | 5.2441 | 4.3114 | H4 | 1.0900 | 1.7783 | 1.7696 | 2.0946 | 2.6468 | 2.3943 | 2.5260 | 3.7250 | 2.7350 | 4.0322 | 4.8018 | 4.5204 | O5 | 1.4232 | 2.0856 | 2.0104 | 2.0946 | 2.4616 | 2.8478 | 2.7005 | 3.3598 | 1.3817 | 2.3309 | 3.3201 | 2.5481 | C6 | 2.8582 | 3.0847 | 3.8883 | 2.6468 | 2.4616 | 1.0889 | 1.0894 | 1.0860 | 1.4985 | 2.5105 | 2.7514 | 3.4844 | H7 | 2.7205 | 2.6573 | 3.7938 | 2.3943 | 2.8478 | 1.0889 | 1.7599 | 1.7588 | 2.1585 | 3.2072 | 3.4732 | 4.1165 | H8 | 3.0269 | 3.5495 | 3.9268 | 2.5260 | 2.7005 | 1.0894 | 1.7599 | 1.7675 | 2.1377 | 3.2371 | 3.5350 | 4.1276 | H9 | 3.9047 | 4.0210 | 4.9389 | 3.7250 | 3.3598 | 1.0860 | 1.7588 | 1.7675 | 2.1284 | 2.6270 | 2.4169 | 3.7000 | C10 | 2.3735 | 2.6520 | 3.2548 | 2.7350 | 1.3817 | 1.4985 | 2.1585 | 2.1377 | 2.1284 | 1.3373 | 2.1014 | 2.0990 | C11 | 3.5010 | 3.6120 | 4.2526 | 4.0322 | 2.3309 | 2.5105 | 3.2072 | 3.2371 | 2.6270 | 1.3373 | 1.0773 | 1.0777 | H12 | 4.4066 | 4.4355 | 5.2441 | 4.8018 | 3.3201 | 2.7514 | 3.4732 | 3.5350 | 2.4169 | 2.1014 | 1.0773 | 1.8572 | H13 | 3.7842 | 3.8987 | 4.3114 | 4.5204 | 2.5481 | 3.4844 | 4.1165 | 4.1276 | 3.7000 | 2.0990 | 1.0777 | 1.8572 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O5 | C10 | 115.589 | H2 | C1 | H3 | 109.209 | |
| H2 | C1 | H4 | 109.232 | H2 | C1 | O5 | 111.397 | |
| H3 | C1 | H4 | 108.905 | H3 | C1 | O5 | 105.763 | |
| H4 | C1 | O5 | 112.225 | O5 | C10 | C6 | 117.388 | |
| O5 | C10 | C11 | 118.003 | C6 | C10 | C11 | 124.473 | |
| H7 | C6 | H8 | 107.784 | H7 | C6 | H9 | 107.931 | |
| H7 | C6 | C10 | 112.104 | H8 | C6 | H9 | 108.680 | |
| H8 | C6 | C10 | 110.386 | H9 | C6 | C10 | 109.852 | |
| C10 | C11 | H12 | 120.604 | C10 | C11 | H13 | 120.336 | |
| H12 | C11 | H13 | 119.041 |