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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 | -42.583661 |
| Energy at 298.15K | -42.591979 |
| HF Energy | -42.150930 |
| Nuclear repulsion energy | 97.741933 |
| 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 | 3274 | 3163 | 23.56 | |||
| 2 | A | 3190 | 3082 | 41.55 | |||
| 3 | A | 3166 | 3059 | 8.26 | |||
| 4 | A | 3148 | 3042 | 39.13 | |||
| 5 | A | 3134 | 3028 | 67.82 | |||
| 6 | A | 3124 | 3019 | 44.06 | |||
| 7 | A | 3033 | 2931 | 66.76 | |||
| 8 | A | 3028 | 2926 | 36.39 | |||
| 9 | A | 1682 | 1625 | 64.76 | |||
| 10 | A | 1532 | 1481 | 0.34 | |||
| 11 | A | 1523 | 1472 | 19.13 | |||
| 12 | A | 1516 | 1464 | 10.82 | |||
| 13 | A | 1505 | 1454 | 9.20 | |||
| 14 | A | 1486 | 1436 | 0.61 | |||
| 15 | A | 1461 | 1412 | 9.25 | |||
| 16 | A | 1437 | 1388 | 4.91 | |||
| 17 | A | 1267 | 1224 | 134.17 | |||
| 18 | A | 1184 | 1144 | 4.66 | |||
| 19 | A | 1141 | 1103 | 3.22 | |||
| 20 | A | 1086 | 1049 | 0.42 | |||
| 21 | A | 1045 | 1010 | 79.20 | |||
| 22 | A | 1028 | 994 | 14.76 | |||
| 23 | A | 912 | 881 | 4.25 | |||
| 24 | A | 774 | 748 | 94.47 | |||
| 25 | A | 755 | 730 | 8.59 | |||
| 26 | A | 719 | 695 | 12.65 | |||
| 27 | A | 507 | 490 | 5.00 | |||
| 28 | A | 439 | 424 | 5.02 | |||
| 29 | A | 396 | 383 | 0.96 | |||
| 30 | A | 293 | 283 | 2.43 | |||
| 31 | A | 237 | 229 | 2.46 | |||
| 32 | A | 188 | 182 | 1.65 | |||
| 33 | A | 80 | 78 | 12.75 |
| A | B | C |
|---|---|---|
| 0.25275 | 0.13221 | 0.09345 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.900 | -0.067 | 0.222 |
| H2 | 1.821 | -0.065 | 1.329 |
| H3 | 2.732 | -0.717 | -0.102 |
| H4 | 2.059 | 0.965 | -0.152 |
| O5 | 0.689 | -0.685 | -0.391 |
| C6 | -0.652 | 1.461 | -0.044 |
| H7 | -0.057 | 1.909 | 0.780 |
| H8 | -0.270 | 1.865 | -1.007 |
| H9 | -1.706 | 1.782 | 0.081 |
| C10 | -0.578 | -0.080 | -0.042 |
| C11 | -1.657 | -0.932 | 0.155 |
| H12 | -2.664 | -0.531 | 0.331 |
| H13 | -1.509 | -2.021 | 0.120 |
| C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | C11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.1107 | 1.1036 | 1.1095 | 1.4913 | 2.9873 | 2.8376 | 3.1548 | 4.0554 | 2.4927 | 3.6613 | 4.5890 | 3.9314 | H2 | 1.1107 | 1.8178 | 1.8202 | 2.1504 | 3.2144 | 2.7799 | 3.6815 | 4.1723 | 2.7632 | 3.7712 | 4.6178 | 4.0469 | H3 | 1.1036 | 1.8178 | 1.8122 | 2.0632 | 4.0249 | 3.9312 | 4.0612 | 5.0964 | 3.3714 | 4.4015 | 5.4162 | 4.4431 | H4 | 1.1095 | 1.8202 | 1.8122 | 2.1583 | 2.7588 | 2.4979 | 2.6394 | 3.8599 | 2.8394 | 4.1837 | 4.9779 | 4.6616 | O5 | 1.4913 | 2.1504 | 2.0632 | 2.1583 | 2.5548 | 2.9429 | 2.7929 | 3.4710 | 1.4474 | 2.4214 | 3.4332 | 2.6232 | C6 | 2.9873 | 3.2144 | 4.0249 | 2.7588 | 2.5548 | 1.1110 | 1.1115 | 1.1085 | 1.5431 | 2.6030 | 2.8558 | 3.5903 | H7 | 2.8376 | 2.7799 | 3.9312 | 2.4979 | 2.9429 | 1.1110 | 1.8001 | 1.7952 | 2.2147 | 3.3200 | 3.5990 | 4.2421 | H8 | 3.1548 | 3.6815 | 4.0612 | 2.6394 | 2.7929 | 1.1115 | 1.8001 | 1.8031 | 2.1926 | 3.3306 | 3.6410 | 4.2316 | H9 | 4.0554 | 4.1723 | 5.0964 | 3.8599 | 3.4710 | 1.1085 | 1.7952 | 1.8031 | 2.1806 | 2.7157 | 2.5164 | 3.8090 | C10 | 2.4927 | 2.7632 | 3.3714 | 2.8394 | 1.4474 | 1.5431 | 2.2147 | 2.1926 | 2.1806 | 1.3884 | 2.1659 | 2.1592 | C11 | 3.6613 | 3.7712 | 4.4015 | 4.1837 | 2.4214 | 2.6030 | 3.3200 | 3.3306 | 2.7157 | 1.3884 | 1.0979 | 1.1000 | H12 | 4.5890 | 4.6178 | 5.4162 | 4.9779 | 3.4332 | 2.8558 | 3.5990 | 3.6410 | 2.5164 | 2.1659 | 1.0979 | 1.8967 | H13 | 3.9314 | 4.0469 | 4.4431 | 4.6616 | 2.6232 | 3.5903 | 4.2421 | 4.2316 | 3.8090 | 2.1592 | 1.1000 | 1.8967 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O5 | C10 | 116.034 | H2 | C1 | H3 | 110.360 | |
| H2 | C1 | H4 | 110.134 | H2 | C1 | O5 | 110.621 | |
| H3 | C1 | H4 | 109.934 | H3 | C1 | O5 | 104.335 | |
| H4 | C1 | O5 | 111.325 | O5 | C10 | C6 | 117.338 | |
| O5 | C10 | C11 | 117.259 | C6 | C10 | C11 | 125.156 | |
| H7 | C6 | H8 | 108.180 | H7 | C6 | H9 | 107.965 | |
| H7 | C6 | C10 | 112.092 | H8 | C6 | H9 | 108.632 | |
| H8 | C6 | C10 | 110.320 | H9 | C6 | C10 | 109.560 | |
| C10 | C11 | H12 | 120.742 | C10 | C11 | H13 | 119.947 | |
| H12 | C11 | H13 | 119.304 |