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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 | -231.352988 |
| Energy at 298.15K | -231.361350 |
| HF Energy | -230.882138 |
| Nuclear repulsion energy | 175.022709 |
| 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 | 3285 | 3171 | 13.62 | |||
| 2 | A | 3182 | 3072 | 27.83 | |||
| 3 | A | 3165 | 3055 | 3.12 | |||
| 4 | A | 3140 | 3031 | 26.85 | |||
| 5 | A | 3122 | 3013 | 49.58 | |||
| 6 | A | 3111 | 3003 | 32.11 | |||
| 7 | A | 3023 | 2918 | 48.54 | |||
| 8 | A | 3019 | 2914 | 33.13 | |||
| 9 | A | 1678 | 1620 | 69.17 | |||
| 10 | A | 1546 | 1493 | 0.94 | |||
| 11 | A | 1538 | 1484 | 20.05 | |||
| 12 | A | 1529 | 1476 | 12.39 | |||
| 13 | A | 1522 | 1470 | 10.27 | |||
| 14 | A | 1491 | 1439 | 0.12 | |||
| 15 | A | 1468 | 1417 | 11.47 | |||
| 16 | A | 1450 | 1400 | 7.13 | |||
| 17 | A | 1271 | 1227 | 130.57 | |||
| 18 | A | 1189 | 1148 | 5.69 | |||
| 19 | A | 1145 | 1106 | 3.15 | |||
| 20 | A | 1097 | 1059 | 0.52 | |||
| 21 | A | 1043 | 1007 | 72.72 | |||
| 22 | A | 1035 | 999 | 25.00 | |||
| 23 | A | 915 | 883 | 6.45 | |||
| 24 | A | 826 | 798 | 87.35 | |||
| 25 | A | 761 | 735 | 4.60 | |||
| 26 | A | 725 | 700 | 12.54 | |||
| 27 | A | 519 | 501 | 5.48 | |||
| 28 | A | 450 | 434 | 5.69 | |||
| 29 | A | 403 | 389 | 1.45 | |||
| 30 | A | 294 | 283 | 2.62 | |||
| 31 | A | 238 | 230 | 2.86 | |||
| 32 | A | 182 | 175 | 1.40 | |||
| 33 | A | 82 | 79 | 12.57 |
| A | B | C |
|---|---|---|
| 0.25577 | 0.13389 | 0.09507 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.891 | -0.056 | 0.232 |
| H2 | 1.814 | -0.118 | 1.332 |
| H3 | 2.727 | -0.672 | -0.127 |
| H4 | 2.037 | 0.992 | -0.080 |
| O5 | 0.691 | -0.654 | -0.412 |
| C6 | -0.679 | 1.443 | -0.041 |
| H7 | -0.092 | 1.892 | 0.780 |
| H8 | -0.308 | 1.855 | -0.997 |
| H9 | -1.731 | 1.745 | 0.089 |
| C10 | -0.580 | -0.084 | -0.049 |
| C11 | -1.616 | -0.947 | 0.163 |
| H12 | -2.624 | -0.573 | 0.349 |
| H13 | -1.453 | -2.026 | 0.126 |
| C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | C11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.1048 | 1.0980 | 1.1035 | 1.4872 | 2.9879 | 2.8332 | 3.1617 | 4.0479 | 2.4872 | 3.6190 | 4.5460 | 3.8828 | H2 | 1.1048 | 1.8075 | 1.8105 | 2.1425 | 3.2464 | 2.8243 | 3.7174 | 4.1936 | 2.7643 | 3.7174 | 4.5683 | 3.9711 | H3 | 1.0980 | 1.8075 | 1.8021 | 2.0553 | 4.0098 | 3.9164 | 4.0434 | 5.0754 | 3.3593 | 4.3606 | 5.3724 | 4.4008 | H4 | 1.1035 | 1.8105 | 1.8021 | 2.1519 | 2.7534 | 2.4660 | 2.6611 | 3.8465 | 2.8298 | 4.1428 | 4.9352 | 4.6188 | O5 | 1.4872 | 2.1425 | 2.0553 | 2.1519 | 2.5323 | 2.9181 | 2.7628 | 3.4457 | 1.4397 | 2.3956 | 3.4024 | 2.6022 | C6 | 2.9879 | 3.2464 | 4.0098 | 2.7534 | 2.5323 | 1.1050 | 1.1050 | 1.1024 | 1.5302 | 2.5752 | 2.8278 | 3.5583 | H7 | 2.8332 | 2.8243 | 3.9164 | 2.4660 | 2.9181 | 1.1050 | 1.7906 | 1.7855 | 2.1977 | 3.2808 | 3.5595 | 4.1988 | H8 | 3.1617 | 3.7174 | 4.0434 | 2.6611 | 2.7628 | 1.1050 | 1.7906 | 1.7940 | 2.1751 | 3.3024 | 3.6148 | 4.1993 | H9 | 4.0479 | 4.1936 | 5.0754 | 3.8465 | 3.4457 | 1.1024 | 1.7855 | 1.7940 | 2.1653 | 2.6952 | 2.4965 | 3.7810 | C10 | 2.4872 | 2.7643 | 3.3593 | 2.8298 | 1.4397 | 1.5302 | 2.1977 | 2.1751 | 2.1653 | 1.3648 | 2.1388 | 2.1365 | C11 | 3.6190 | 3.7174 | 4.3606 | 4.1428 | 2.3956 | 2.5752 | 3.2808 | 3.3024 | 2.6952 | 1.3648 | 1.0915 | 1.0917 | H12 | 4.5460 | 4.5683 | 5.3724 | 4.9352 | 3.4024 | 2.8278 | 3.5595 | 3.6148 | 2.4965 | 2.1388 | 1.0915 | 1.8796 | H13 | 3.8828 | 3.9711 | 4.4008 | 4.6188 | 2.6022 | 3.5583 | 4.1988 | 4.1993 | 3.7810 | 2.1365 | 1.0917 | 1.8796 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O5 | C10 | 116.371 | H2 | C1 | H3 | 110.276 | |
| H2 | C1 | H4 | 110.145 | H2 | C1 | O5 | 110.635 | |
| H3 | C1 | H4 | 109.885 | H3 | C1 | O5 | 104.300 | |
| H4 | C1 | O5 | 111.465 | O5 | C10 | C6 | 116.968 | |
| O5 | C10 | C11 | 117.319 | C6 | C10 | C11 | 125.531 | |
| H7 | C6 | H8 | 108.245 | H7 | C6 | H9 | 107.972 | |
| H7 | C6 | C10 | 112.011 | H8 | C6 | H9 | 108.722 | |
| H8 | C6 | C10 | 110.213 | H9 | C6 | C10 | 109.593 | |
| C10 | C11 | H12 | 120.686 | C10 | C11 | H13 | 120.450 | |
| H12 | C11 | H13 | 118.850 |