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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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Geometry for C4H10O (Ethanol, 1,1-dimethyl-)
1A C1
1910171554
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N
B3LYPultrafine/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0048 |
-0.0000 |
0.0197 |
|
0.0014 |
-0.0000 |
0.0203 |
| H2 |
-1.7378 |
-1.2762 |
-0.2288 |
|
-1.6742 |
-1.2762 |
-0.5192 |
| H3 |
-0.2066 |
-2.1514 |
-0.1087 |
|
-0.1853 |
-2.1514 |
-0.1420 |
| H4 |
-0.6372 |
-1.3099 |
-1.6062 |
|
-0.3566 |
-1.3099 |
-1.6908 |
| C5 |
-0.6838 |
-1.2607 |
-0.5171 |
|
-0.5866 |
-1.2607 |
-0.6253 |
| H6 |
1.9762 |
-0.8833 |
0.0643 |
|
1.9369 |
-0.8833 |
0.3974 |
| H7 |
1.9765 |
0.8825 |
0.0642 |
|
1.9373 |
0.8825 |
0.3973 |
| H8 |
1.6214 |
-0.0004 |
-1.4292 |
|
1.8396 |
-0.0004 |
-1.1346 |
| C9 |
1.4874 |
-0.0003 |
-0.3473 |
|
1.5247 |
-0.0003 |
-0.0909 |
| H10 |
-0.2058 |
2.1515 |
-0.1086 |
|
-0.1845 |
2.1515 |
-0.1418 |
| H11 |
-1.7373 |
1.2769 |
-0.2290 |
|
-1.6736 |
1.2769 |
-0.5193 |
| H12 |
-0.6365 |
1.3103 |
-1.6062 |
|
-0.3559 |
1.3103 |
-1.6907 |
| C13 |
-0.6833 |
1.2610 |
-0.5172 |
|
-0.5861 |
1.2610 |
-0.6252 |
| H14 |
-0.9431 |
0.0002 |
1.7453 |
|
-1.2245 |
0.0002 |
1.5608 |
| O15 |
-0.0275 |
0.0000 |
1.4517 |
|
-0.2725 |
0.0000 |
1.4262 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1742 |
2.1656 |
2.1844 |
1.5335 |
2.1607 |
2.1607 |
2.1709 |
1.5274 |
2.1656 |
2.1742 |
2.1844 |
1.5335 |
1.9688 |
1.4324 |
| H2 |
2.1742 |
| 1.7678 |
1.7634 |
1.0928 |
3.7462 |
4.3061 |
3.7885 |
3.4705 |
3.7564 |
2.5531 |
3.1305 |
2.7627 |
2.4815 |
2.7163 |
| H3 |
2.1656 |
1.7678 |
| 1.7709 |
1.0900 |
2.5304 |
3.7418 |
3.1164 |
2.7485 |
4.3029 |
3.7564 |
3.7961 |
3.4697 |
2.9341 |
2.6638 |
| H4 |
2.1844 |
1.7634 |
1.7709 |
|
1.0911 |
3.1309 |
3.7985 |
2.6167 |
2.7953 |
3.7961 |
3.1303 |
2.6202 |
2.7924 |
3.6114 |
3.3821 |
| C5 |
1.5335 |
1.0928 |
1.0900 |
1.0911 |
| 2.7489 |
3.4654 |
2.7810 |
2.5163 |
3.4696 |
2.7626 |
2.7925 |
2.5216 |
2.6030 |
2.4283 |
| H6 |
2.1607 |
3.7462 |
2.5304 |
3.1309 |
2.7489 |
| 1.7658 |
1.7708 |
1.0899 |
3.7418 |
4.3061 |
3.7985 |
3.4654 |
3.4826 |
2.5923 |
| H7 |
2.1607 |
4.3061 |
3.7418 |
3.7985 |
3.4654 |
1.7658 |
| 1.7708 |
1.0899 |
2.5304 |
3.7462 |
3.1307 |
2.7488 |
3.4827 |
2.5924 |
| H8 |
2.1709 |
3.7885 |
3.1164 |
2.6167 |
2.7810 |
1.7708 |
1.7708 |
|
1.0901 |
3.1166 |
3.7885 |
2.6167 |
2.7811 |
4.0809 |
3.3194 |
| C9 |
1.5274 |
3.4705 |
2.7485 |
2.7953 |
2.5163 |
1.0899 |
1.0899 |
1.0901 |
| 2.7485 |
3.4705 |
2.7953 |
2.5163 |
3.2073 |
2.3520 |
| H10 |
2.1656 |
3.7564 |
4.3029 |
3.7961 |
3.4696 |
3.7418 |
2.5304 |
3.1166 |
2.7485 |
| 1.7678 |
1.7709 |
1.0900 |
2.9340 |
2.6637 |
| H11 |
2.1742 |
2.5531 |
3.7564 |
3.1303 |
2.7626 |
4.3061 |
3.7462 |
3.7885 |
3.4705 |
1.7678 |
| 1.7634 |
1.0928 |
2.4816 |
2.7163 |
| H12 |
2.1844 |
3.1305 |
3.7961 |
2.6202 |
2.7925 |
3.7985 |
3.1307 |
2.6167 |
2.7953 |
1.7709 |
1.7634 |
|
1.0911 |
3.6115 |
3.3821 |
| C13 |
1.5335 |
2.7627 |
3.4697 |
2.7924 |
2.5216 |
3.4654 |
2.7488 |
2.7811 |
2.5163 |
1.0900 |
1.0928 |
1.0911 |
| 2.6030 |
2.4283 |
| H14 |
1.9688 |
2.4815 |
2.9341 |
3.6114 |
2.6030 |
3.4826 |
3.4827 |
4.0809 |
3.2073 |
2.9340 |
2.4816 |
3.6115 |
2.6030 |
|
0.9615 |
| O15 |
1.4324 |
2.7163 |
2.6638 |
3.3821 |
2.4283 |
2.5923 |
2.5924 |
3.3194 |
2.3520 |
2.6637 |
2.7163 |
3.3821 |
2.4283 |
0.9615 |
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Maximum atom distance is 4.3061Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
110.584 |
|
C5 |
C1 |
C13 |
110.604 |
|
C5 |
C1 |
O15 |
109.870 |
|
C9 |
C1 |
C13 |
110.584 |
|
C9 |
C1 |
O15 |
105.197 |
|
C13 |
C1 |
O15 |
109.869 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.634 |
|
C1 |
C5 |
H3 |
110.122 |
|
C1 |
C5 |
H4 |
111.551 |
|
C1 |
C9 |
H6 |
110.164 |
|
C1 |
C9 |
H7 |
110.164 |
|
C1 |
C9 |
H8 |
110.962 |
|
C1 |
C13 |
H10 |
110.121 |
|
C1 |
C13 |
H11 |
110.634 |
|
C1 |
C13 |
H12 |
111.551 |
|
C1 |
O15 |
H14 |
109.071 |
|
H2 |
C5 |
H3 |
108.167 |
|
H2 |
C5 |
H4 |
107.693 |
|
H3 |
C5 |
H4 |
108.567 |
|
H6 |
C9 |
H7 |
108.201 |
|
H6 |
C9 |
H8 |
108.641 |
|
H7 |
C9 |
H8 |
108.641 |
|
H10 |
C13 |
H11 |
108.167 |
|
H10 |
C13 |
H12 |
108.567 |
|
H11 |
C13 |
H12 |
107.693 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.