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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 | -230.180409 |
| Energy at 298.15K | -230.187374 |
| HF Energy | -229.715737 |
| Nuclear repulsion energy | 169.101322 |
| 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 | 3291 | 3177 | 11.49 | |||
| 2 | A | 3245 | 3133 | 0.94 | |||
| 3 | A | 3161 | 3052 | 42.90 | |||
| 4 | A | 3100 | 2993 | 17.98 | |||
| 5 | A | 3083 | 2976 | 57.70 | |||
| 6 | A | 3046 | 2941 | 40.22 | |||
| 7 | A | 1604 | 1548 | 33.92 | |||
| 8 | A | 1550 | 1497 | 1.88 | |||
| 9 | A | 1534 | 1481 | 0.88 | |||
| 10 | A | 1381 | 1333 | 1.46 | |||
| 11 | A | 1328 | 1282 | 22.52 | |||
| 12 | A | 1304 | 1259 | 0.89 | |||
| 13 | A | 1253 | 1209 | 0.65 | |||
| 14 | A | 1178 | 1137 | 2.74 | |||
| 15 | A | 1151 | 1111 | 25.91 | |||
| 16 | A | 1095 | 1057 | 1.03 | |||
| 17 | A | 1021 | 986 | 60.97 | |||
| 18 | A | 993 | 958 | 15.35 | |||
| 19 | A | 913 | 882 | 29.67 | |||
| 20 | A | 866 | 836 | 5.64 | |||
| 21 | A | 852 | 823 | 0.05 | |||
| 22 | A | 845 | 816 | 32.68 | |||
| 23 | A | 816 | 788 | 1.44 | |||
| 24 | A | 717 | 692 | 62.05 | |||
| 25 | A | 675 | 651 | 4.60 | |||
| 26 | A | 444 | 429 | 27.52 | |||
| 27 | A | 47 | 46 | 3.73 |
| A | B | C |
|---|---|---|
| 0.25354 | 0.24574 | 0.13114 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 1.067 | 2.107 | 0.001 |
| C2 | 0.597 | 1.125 | 0.000 |
| H3 | 2.312 | -0.314 | -0.000 |
| C4 | 1.252 | -0.073 | 0.000 |
| O5 | 0.398 | -1.219 | -0.001 |
| H6 | -1.413 | 1.320 | -0.897 |
| H7 | -1.414 | 1.321 | 0.895 |
| C8 | -0.932 | 0.888 | -0.001 |
| H9 | -1.513 | -1.094 | -0.904 |
| H10 | -1.511 | -1.093 | 0.907 |
| C11 | -1.034 | -0.689 | 0.001 |
| H1 | C2 | H3 | C4 | O5 | H6 | H7 | C8 | H9 | H10 | C11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0890 | 2.7217 | 2.1873 | 3.3923 | 2.7525 | 2.7515 | 2.3419 | 4.2097 | 4.2076 | 3.4972 | C2 | 1.0890 | 2.2386 | 1.3650 | 2.3520 | 2.2091 | 2.2091 | 1.5472 | 3.1922 | 3.1908 | 2.4389 | H3 | 2.7217 | 2.2386 | 1.0872 | 2.1171 | 4.1650 | 4.1658 | 3.4597 | 4.0070 | 4.0057 | 3.3673 | C4 | 2.1873 | 1.3650 | 1.0872 | 1.4292 | 3.1376 | 3.1381 | 2.3861 | 3.0829 | 3.0816 | 2.3677 | O5 | 3.3923 | 2.3520 | 2.1171 | 1.4292 | 3.2448 | 3.2459 | 2.4918 | 2.1176 | 2.1177 | 1.5275 | H6 | 2.7525 | 2.2091 | 4.1650 | 3.1376 | 3.2448 | 1.7914 | 1.1048 | 2.4160 | 3.0136 | 2.2322 | H7 | 2.7515 | 2.2091 | 4.1658 | 3.1381 | 3.2459 | 1.7914 | 1.1049 | 3.0127 | 2.4155 | 2.2320 | C8 | 2.3419 | 1.5472 | 3.4597 | 2.3861 | 2.4918 | 1.1048 | 1.1049 | 2.2540 | 2.2539 | 1.5798 | H9 | 4.2097 | 3.1922 | 4.0070 | 3.0829 | 2.1176 | 2.4160 | 3.0127 | 2.2540 | 1.8105 | 1.1006 | H10 | 4.2076 | 3.1908 | 4.0057 | 3.0816 | 2.1177 | 3.0136 | 2.4155 | 2.2539 | 1.8105 | 1.1007 | C11 | 3.4972 | 2.4389 | 3.3673 | 2.3677 | 1.5275 | 2.2322 | 2.2320 | 1.5798 | 1.1006 | 1.1007 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.704 | H1 | C2 | C8 | 124.414 | |
| C2 | C4 | H3 | 131.491 | C2 | C4 | O5 | 114.636 | |
| C2 | C8 | H6 | 111.730 | C2 | C8 | H7 | 111.726 | |
| C2 | C8 | C11 | 102.505 | H3 | C4 | O5 | 113.873 | |
| C4 | C2 | C8 | 109.882 | C4 | O5 | C11 | 106.362 | |
| O5 | C11 | C8 | 106.616 | O5 | C11 | H9 | 106.220 | |
| O5 | C11 | H10 | 106.229 | H6 | C8 | H7 | 108.331 | |
| H6 | C8 | C11 | 111.272 | H7 | C8 | C11 | 111.252 | |
| C8 | C11 | H9 | 113.267 | C8 | C11 | H10 | 113.254 | |
| H9 | C11 | H10 | 110.661 |