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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 | -230.164275 |
| Energy at 298.15K | -230.171235 |
| Nuclear repulsion energy | 170.408841 |
| 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 | 3304 | 3161 | 7.05 | |||
| 2 | A | 3268 | 3127 | 0.91 | |||
| 3 | A | 3176 | 3038 | 36.52 | |||
| 4 | A | 3111 | 2977 | 36.59 | |||
| 5 | A | 3110 | 2975 | 15.58 | |||
| 6 | A | 3070 | 2937 | 32.05 | |||
| 7 | A | 1652 | 1580 | 25.39 | |||
| 8 | A | 1588 | 1519 | 0.45 | |||
| 9 | A | 1573 | 1505 | 0.37 | |||
| 10 | A | 1406 | 1345 | 1.05 | |||
| 11 | A | 1351 | 1293 | 14.30 | |||
| 12 | A | 1328 | 1271 | 4.13 | |||
| 13 | A | 1283 | 1228 | 0.80 | |||
| 14 | A | 1198 | 1146 | 2.14 | |||
| 15 | A | 1186 | 1134 | 15.06 | |||
| 16 | A | 1112 | 1064 | 0.46 | |||
| 17 | A | 1032 | 988 | 69.18 | |||
| 18 | A | 1009 | 965 | 9.71 | |||
| 19 | A | 932 | 892 | 26.54 | |||
| 20 | A | 872 | 834 | 4.28 | |||
| 21 | A | 864 | 827 | 1.64 | |||
| 22 | A | 861 | 824 | 25.85 | |||
| 23 | A | 826 | 791 | 2.30 | |||
| 24 | A | 727 | 695 | 41.63 | |||
| 25 | A | 691 | 661 | 4.91 | |||
| 26 | A | 441 | 422 | 25.99 | |||
| 27 | A | 15 | 15 | 3.41 |
| A | B | C |
|---|---|---|
| 0.25787 | 0.24945 | 0.13322 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 1.020 | 2.110 | 0.001 |
| C2 | 0.571 | 1.123 | 0.001 |
| H3 | 2.303 | -0.265 | 0.000 |
| C4 | 1.242 | -0.049 | 0.000 |
| O5 | 0.418 | -1.205 | -0.001 |
| H6 | -1.428 | 1.288 | -0.890 |
| H7 | -1.432 | 1.291 | 0.884 |
| C8 | -0.938 | 0.865 | -0.001 |
| H9 | -1.490 | -1.111 | -0.894 |
| H10 | -1.486 | -1.108 | 0.901 |
| C11 | -1.013 | -0.699 | 0.001 |
| H1 | C2 | H3 | C4 | O5 | H6 | H7 | C8 | H9 | H10 | C11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0844 | 2.6992 | 2.1702 | 3.3692 | 2.7325 | 2.7318 | 2.3209 | 4.1810 | 4.1767 | 3.4682 | C2 | 1.0844 | 2.2192 | 1.3499 | 2.3328 | 2.1955 | 2.1958 | 1.5316 | 3.1689 | 3.1652 | 2.4150 | H3 | 2.6992 | 2.2192 | 1.0832 | 2.1069 | 4.1390 | 4.1415 | 3.4327 | 3.9881 | 3.9846 | 3.3449 | C4 | 2.1702 | 1.3499 | 1.0832 | 1.4196 | 3.1162 | 3.1185 | 2.3637 | 3.0644 | 3.0613 | 2.3470 | O5 | 3.3692 | 2.3328 | 2.1069 | 1.4196 | 3.2271 | 3.2302 | 2.4742 | 2.1082 | 2.1083 | 1.5176 | H6 | 2.7325 | 2.1955 | 4.1390 | 3.1162 | 3.2271 | 1.7739 | 1.0997 | 2.4006 | 2.9919 | 2.2176 | H7 | 2.7318 | 2.1958 | 4.1415 | 3.1185 | 3.2302 | 1.7739 | 1.0997 | 2.9896 | 2.3999 | 2.2175 | C8 | 2.3209 | 1.5316 | 3.4327 | 2.3637 | 2.4742 | 1.0997 | 1.0997 | 2.2376 | 2.2372 | 1.5661 | H9 | 4.1810 | 3.1689 | 3.9881 | 3.0644 | 2.1082 | 2.4006 | 2.9896 | 2.2376 | 1.7946 | 1.0948 | H10 | 4.1767 | 3.1652 | 3.9846 | 3.0613 | 2.1083 | 2.9919 | 2.3999 | 2.2372 | 1.7946 | 1.0949 | C11 | 3.4682 | 2.4150 | 3.3449 | 2.3470 | 1.5176 | 2.2176 | 2.2175 | 1.5661 | 1.0948 | 1.0949 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.773 | H1 | C2 | C8 | 124.155 | |
| C2 | C4 | H3 | 131.273 | C2 | C4 | O5 | 114.742 | |
| C2 | C8 | H6 | 112.064 | C2 | C8 | H7 | 112.087 | |
| C2 | C8 | C11 | 102.447 | H3 | C4 | O5 | 113.986 | |
| C4 | C2 | C8 | 110.072 | C4 | O5 | C11 | 106.033 | |
| O5 | C11 | C8 | 106.705 | O5 | C11 | H9 | 106.488 | |
| O5 | C11 | H10 | 106.493 | H6 | C8 | H7 | 107.523 | |
| H6 | C8 | C11 | 111.387 | H7 | C8 | C11 | 111.374 | |
| C8 | C11 | H9 | 113.290 | C8 | C11 | H10 | 113.255 | |
| H9 | C11 | H10 | 110.086 |