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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 | -230.496450 |
| Energy at 298.15K | -230.503737 |
| HF Energy | -229.786827 |
| Nuclear repulsion energy | 174.397152 |
| 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 | 3317 | 3125 | 5.57 | |||
| 2 | A | 3291 | 3101 | 2.16 | |||
| 3 | A | 3203 | 3018 | 27.70 | |||
| 4 | A | 3161 | 2978 | 18.93 | |||
| 5 | A | 3109 | 2929 | 41.08 | |||
| 6 | A | 3097 | 2918 | 30.74 | |||
| 7 | A | 1699 | 1600 | 40.89 | |||
| 8 | A | 1575 | 1484 | 0.30 | |||
| 9 | A | 1554 | 1465 | 0.36 | |||
| 10 | A | 1442 | 1358 | 2.46 | |||
| 11 | A | 1369 | 1290 | 4.37 | |||
| 12 | A | 1342 | 1264 | 6.46 | |||
| 13 | A | 1275 | 1202 | 14.38 | |||
| 14 | A | 1245 | 1173 | 13.34 | |||
| 15 | A | 1193 | 1124 | 48.93 | |||
| 16 | A | 1124 | 1059 | 28.39 | |||
| 17 | A | 1105 | 1041 | 26.14 | |||
| 18 | A | 1042 | 982 | 4.76 | |||
| 19 | A | 974 | 917 | 10.60 | |||
| 20 | A | 970 | 914 | 34.64 | |||
| 21 | A | 897 | 845 | 4.91 | |||
| 22 | A | 877 | 826 | 7.53 | |||
| 23 | A | 844 | 795 | 6.86 | |||
| 24 | A | 728 | 686 | 34.46 | |||
| 25 | A | 671 | 632 | 1.49 | |||
| 26 | A | 453 | 427 | 23.91 | |||
| 27 | A | 164 | 155 | 2.07 |
| A | B | C |
|---|---|---|
| 0.27172 | 0.25982 | 0.14146 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.863 | 2.150 | 0.133 |
| C2 | 0.471 | 1.144 | 0.074 |
| H3 | 2.273 | -0.119 | 0.034 |
| C4 | 1.199 | 0.024 | 0.013 |
| O5 | 0.476 | -1.136 | -0.113 |
| H6 | -1.335 | 1.021 | -1.111 |
| H7 | -1.652 | 1.246 | 0.613 |
| C8 | -0.979 | 0.769 | -0.104 |
| H9 | -1.529 | -1.340 | -0.549 |
| H10 | -1.145 | -1.001 | 1.161 |
| C11 | -0.905 | -0.748 | 0.121 |
| H1 | C2 | H3 | C4 | O5 | H6 | H7 | C8 | H9 | H10 | C11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0813 | 2.6730 | 2.1559 | 3.3175 | 2.7665 | 2.7156 | 2.3144 | 4.2863 | 3.8750 | 3.3952 | C2 | 1.0813 | 2.2003 | 1.3372 | 2.2872 | 2.1640 | 2.1932 | 1.5084 | 3.2502 | 2.8968 | 2.3405 | H3 | 2.6730 | 2.2003 | 1.0831 | 2.0702 | 3.9526 | 4.1957 | 3.3731 | 4.0358 | 3.7050 | 3.2412 | C4 | 2.1559 | 1.3372 | 1.0831 | 1.3727 | 2.9460 | 3.1598 | 2.3047 | 3.1020 | 2.8039 | 2.2446 | O5 | 3.3175 | 2.2872 | 2.0702 | 1.3727 | 2.9872 | 3.2750 | 2.3959 | 2.0619 | 2.0652 | 1.4533 | H6 | 2.7665 | 2.1640 | 3.9526 | 2.9460 | 2.9872 | 1.7679 | 1.0973 | 2.4350 | 3.0471 | 2.1984 | H7 | 2.7156 | 2.1932 | 4.1957 | 3.1598 | 3.2750 | 1.7679 | 1.0939 | 2.8383 | 2.3676 | 2.1853 | C8 | 2.3144 | 1.5084 | 3.3731 | 2.3047 | 2.3959 | 1.0973 | 1.0939 | 2.2247 | 2.1816 | 1.5352 | H9 | 4.2863 | 3.2502 | 4.0358 | 3.1020 | 2.0619 | 2.4350 | 2.8383 | 2.2247 | 1.7852 | 1.0907 | H10 | 3.8750 | 2.8968 | 3.7050 | 2.8039 | 2.0652 | 3.0471 | 2.3676 | 2.1816 | 1.7852 | 1.0959 | C11 | 3.3952 | 2.3405 | 3.2412 | 2.2446 | 1.4533 | 2.1984 | 2.1853 | 1.5352 | 1.0907 | 1.0959 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.777 | H1 | C2 | C8 | 125.886 | |
| C2 | C4 | H3 | 130.467 | C2 | C4 | O5 | 115.129 | |
| C2 | C8 | H6 | 111.325 | C2 | C8 | H7 | 113.923 | |
| C2 | C8 | C11 | 100.523 | H3 | C4 | O5 | 114.399 | |
| C4 | C2 | C8 | 108.025 | C4 | O5 | C11 | 105.135 | |
| O5 | C11 | C8 | 106.551 | O5 | C11 | H9 | 107.423 | |
| O5 | C11 | H10 | 107.385 | H6 | C8 | H7 | 107.569 | |
| H6 | C8 | C11 | 112.178 | H7 | C8 | C11 | 111.337 | |
| C8 | C11 | H9 | 114.759 | C8 | C11 | H10 | 110.916 | |
| H9 | C11 | H10 | 109.457 |