| |
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 | -230.590078 |
| Energy at 298.15K | -230.597418 |
| HF Energy | -229.804280 |
| Nuclear repulsion energy | 174.555455 |
| 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 | 3359 | 3129 | 6.61 | |||
| 2 | A | 3334 | 3106 | 0.65 | |||
| 3 | A | 3230 | 3009 | 29.52 | |||
| 4 | A | 3189 | 2971 | 22.73 | |||
| 5 | A | 3136 | 2922 | 46.04 | |||
| 6 | A | 3126 | 2912 | 34.46 | |||
| 7 | A | 1728 | 1610 | 54.98 | |||
| 8 | A | 1576 | 1468 | 0.30 | |||
| 9 | A | 1553 | 1446 | 0.67 | |||
| 10 | A | 1454 | 1355 | 4.84 | |||
| 11 | A | 1381 | 1286 | 3.55 | |||
| 12 | A | 1352 | 1260 | 6.20 | |||
| 13 | A | 1279 | 1192 | 8.77 | |||
| 14 | A | 1245 | 1160 | 22.60 | |||
| 15 | A | 1200 | 1118 | 52.54 | |||
| 16 | A | 1130 | 1053 | 45.15 | |||
| 17 | A | 1110 | 1034 | 10.21 | |||
| 18 | A | 1044 | 972 | 11.58 | |||
| 19 | A | 979 | 912 | 24.07 | |||
| 20 | A | 966 | 900 | 27.94 | |||
| 21 | A | 916 | 854 | 4.65 | |||
| 22 | A | 882 | 821 | 7.35 | |||
| 23 | A | 850 | 792 | 6.66 | |||
| 24 | A | 735 | 685 | 49.64 | |||
| 25 | A | 681 | 635 | 1.79 | |||
| 26 | A | 454 | 423 | 22.08 | |||
| 27 | A | 170 | 158 | 2.07 |
| A | B | C |
|---|---|---|
| 0.27068 | 0.26139 | 0.14154 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 1.136 | 2.023 | 0.063 |
| C2 | 0.622 | 1.079 | 0.032 |
| H3 | 2.242 | -0.394 | 0.015 |
| C4 | 1.199 | -0.126 | 0.006 |
| O5 | 0.334 | -1.185 | -0.051 |
| H6 | -1.286 | 1.279 | -0.982 |
| H7 | -1.407 | 1.391 | 0.767 |
| C8 | -0.878 | 0.896 | -0.046 |
| H9 | -1.598 | -1.078 | -0.745 |
| H10 | -1.416 | -0.958 | 1.011 |
| C11 | -1.001 | -0.646 | 0.053 |
| H1 | C2 | H3 | C4 | O5 | H6 | H7 | C8 | H9 | H10 | C11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0754 | 2.6592 | 2.1510 | 3.3084 | 2.7405 | 2.7133 | 2.3104 | 4.2124 | 4.0365 | 3.4184 | C2 | 1.0754 | 2.1892 | 1.3357 | 2.2831 | 2.1708 | 2.1810 | 1.5137 | 3.1917 | 3.0427 | 2.3680 | H3 | 2.6592 | 2.1892 | 1.0772 | 2.0660 | 4.0301 | 4.1314 | 3.3769 | 3.9736 | 3.8324 | 3.2525 | C4 | 2.1510 | 1.3357 | 1.0772 | 1.3679 | 3.0208 | 3.1098 | 2.3153 | 3.0483 | 2.9218 | 2.2603 | O5 | 3.3084 | 2.2831 | 2.0660 | 1.3679 | 3.0922 | 3.2146 | 2.4079 | 2.0557 | 2.0594 | 1.4433 | H6 | 2.7405 | 2.1708 | 4.0301 | 3.0208 | 3.0922 | 1.7568 | 1.0906 | 2.3896 | 2.9984 | 2.2038 | H7 | 2.7133 | 2.1810 | 4.1314 | 3.1098 | 3.2146 | 1.7568 | 1.0890 | 2.9016 | 2.3609 | 2.1957 | C8 | 2.3104 | 1.5137 | 3.3769 | 2.3153 | 2.4079 | 1.0906 | 1.0890 | 2.2146 | 2.2003 | 1.5494 | H9 | 4.2124 | 3.1917 | 3.9736 | 3.0483 | 2.0557 | 2.3896 | 2.9016 | 2.2146 | 1.7697 | 1.0869 | H10 | 4.0365 | 3.0427 | 3.8324 | 2.9218 | 2.0594 | 2.9984 | 2.3609 | 2.2003 | 1.7697 | 1.0895 | C11 | 3.4184 | 2.3680 | 3.2525 | 2.2603 | 1.4433 | 2.2038 | 2.1957 | 1.5494 | 1.0869 | 1.0895 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.941 | H1 | C2 | C8 | 125.486 | |
| C2 | C4 | H3 | 129.964 | C2 | C4 | O5 | 115.218 | |
| C2 | C8 | H6 | 111.901 | C2 | C8 | H7 | 112.836 | |
| C2 | C8 | C11 | 101.254 | H3 | C4 | O5 | 114.816 | |
| C4 | C2 | C8 | 108.529 | C4 | O5 | C11 | 107.006 | |
| O5 | C11 | C8 | 107.091 | O5 | C11 | H9 | 107.847 | |
| O5 | C11 | H10 | 107.982 | H6 | C8 | H7 | 107.420 | |
| H6 | C8 | C11 | 112.012 | H7 | C8 | C11 | 111.460 | |
| C8 | C11 | H9 | 113.115 | C8 | C11 | H10 | 111.798 | |
| H9 | C11 | H10 | 108.799 |