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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -230.524793 |
| Energy at 298.15K | -230.532078 |
| HF Energy | -229.787583 |
| Nuclear repulsion energy | 174.392998 |
| 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 | 3320 | 3115 | 7.27 | |||
| 2 | A | 3295 | 3091 | 1.67 | |||
| 3 | A | 3188 | 2991 | 32.98 | |||
| 4 | A | 3150 | 2956 | 23.27 | |||
| 5 | A | 3107 | 2916 | 40.12 | |||
| 6 | A | 3097 | 2906 | 32.42 | |||
| 7 | A | 1747 | 1639 | 41.98 | |||
| 8 | A | 1582 | 1484 | 0.21 | |||
| 9 | A | 1559 | 1463 | 0.41 | |||
| 10 | A | 1455 | 1365 | 3.32 | |||
| 11 | A | 1379 | 1294 | 4.08 | |||
| 12 | A | 1352 | 1269 | 6.18 | |||
| 13 | A | 1285 | 1205 | 8.89 | |||
| 14 | A | 1253 | 1176 | 18.53 | |||
| 15 | A | 1208 | 1134 | 52.69 | |||
| 16 | A | 1136 | 1066 | 43.70 | |||
| 17 | A | 1114 | 1046 | 6.53 | |||
| 18 | A | 1050 | 986 | 10.39 | |||
| 19 | A | 984 | 923 | 25.09 | |||
| 20 | A | 971 | 911 | 23.49 | |||
| 21 | A | 911 | 854 | 3.08 | |||
| 22 | A | 883 | 829 | 4.66 | |||
| 23 | A | 855 | 802 | 6.55 | |||
| 24 | A | 742 | 696 | 34.32 | |||
| 25 | A | 692 | 649 | 1.97 | |||
| 26 | A | 454 | 426 | 22.90 | |||
| 27 | A | 140 | 132 | 2.37 |
| A | B | C |
|---|---|---|
| 0.27079 | 0.26074 | 0.14103 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 1.078 | 2.061 | 0.061 |
| C2 | 0.591 | 1.095 | 0.031 |
| H3 | 2.255 | -0.334 | 0.015 |
| C4 | 1.199 | -0.092 | 0.006 |
| O5 | 0.369 | -1.177 | -0.048 |
| H6 | -1.326 | 1.250 | -0.982 |
| H7 | -1.447 | 1.353 | 0.775 |
| C8 | -0.903 | 0.872 | -0.044 |
| H9 | -1.565 | -1.124 | -0.754 |
| H10 | -1.394 | -1.001 | 1.010 |
| C11 | -0.979 | -0.674 | 0.051 |
| H1 | C2 | H3 | C4 | O5 | H6 | H7 | C8 | H9 | H10 | C11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0816 | 2.6684 | 2.1562 | 3.3159 | 2.7432 | 2.7180 | 2.3125 | 4.2186 | 4.0481 | 3.4220 | C2 | 1.0816 | 2.1929 | 1.3332 | 2.2841 | 2.1744 | 2.1854 | 1.5126 | 3.1930 | 3.0486 | 2.3657 | H3 | 2.6684 | 2.1929 | 1.0835 | 2.0663 | 4.0405 | 4.1386 | 3.3802 | 3.9759 | 3.8398 | 3.2518 | C4 | 2.1562 | 1.3332 | 1.0835 | 1.3670 | 3.0249 | 3.1112 | 2.3121 | 3.0469 | 2.9251 | 2.2547 | O5 | 3.3159 | 2.2841 | 2.0663 | 1.3670 | 3.1040 | 3.2214 | 2.4111 | 2.0597 | 2.0633 | 1.4422 | H6 | 2.7432 | 2.1744 | 4.0405 | 3.0249 | 3.1040 | 1.7644 | 1.0966 | 2.3974 | 3.0072 | 2.2111 | H7 | 2.7180 | 2.1854 | 4.1386 | 3.1112 | 3.2214 | 1.7644 | 1.0951 | 2.9143 | 2.3671 | 2.2031 | C8 | 2.3125 | 1.5126 | 3.3802 | 2.3121 | 2.4111 | 1.0966 | 1.0951 | 2.2201 | 2.2049 | 1.5506 | H9 | 4.2186 | 3.1930 | 3.9759 | 3.0469 | 2.0597 | 2.3974 | 2.9143 | 2.2201 | 1.7773 | 1.0930 | H10 | 4.0481 | 3.0486 | 3.8398 | 2.9251 | 2.0633 | 3.0072 | 2.3671 | 2.2049 | 1.7773 | 1.0953 | C11 | 3.4220 | 2.3657 | 3.2518 | 2.2547 | 1.4422 | 2.2111 | 2.2031 | 1.5506 | 1.0930 | 1.0953 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 126.167 | H1 | C2 | C8 | 125.280 | |
| C2 | C4 | H3 | 130.005 | C2 | C4 | O5 | 115.527 | |
| C2 | C8 | H6 | 111.912 | C2 | C8 | H7 | 112.894 | |
| C2 | C8 | C11 | 101.119 | H3 | C4 | O5 | 114.467 | |
| C4 | C2 | C8 | 108.512 | C4 | O5 | C11 | 106.731 | |
| O5 | C11 | C8 | 107.291 | O5 | C11 | H9 | 107.880 | |
| O5 | C11 | H10 | 108.026 | H6 | C8 | H7 | 107.230 | |
| H6 | C8 | C11 | 112.147 | H7 | C8 | C11 | 111.599 | |
| C8 | C11 | H9 | 113.105 | C8 | C11 | H10 | 111.730 | |
| H9 | C11 | H10 | 108.615 |