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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
mPW1PW91/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0060 |
-0.0000 |
0.0149 |
|
-0.0085 |
0.0000 |
0.0136 |
| H2 |
1.7377 |
1.2691 |
-0.2241 |
|
1.7504 |
-1.2690 |
0.0768 |
| H3 |
0.2063 |
2.1470 |
-0.0901 |
|
0.2187 |
-2.1470 |
-0.0534 |
| H4 |
0.6318 |
1.3179 |
-1.6003 |
|
0.8966 |
-1.3179 |
-1.4684 |
| C5 |
0.6811 |
1.2585 |
-0.5102 |
|
0.7585 |
-1.2584 |
-0.3860 |
| H6 |
-1.9723 |
0.8797 |
0.0673 |
|
-1.9547 |
-0.8798 |
-0.2715 |
| H7 |
-1.9687 |
-0.8880 |
0.0657 |
|
-1.9509 |
0.8879 |
-0.2724 |
| H8 |
-1.6199 |
-0.0021 |
-1.4319 |
|
-1.3507 |
0.0021 |
-1.6881 |
| C9 |
-1.4830 |
-0.0028 |
-0.3488 |
|
-1.4014 |
0.0027 |
-0.5976 |
| H10 |
0.2175 |
-2.1461 |
-0.0870 |
|
0.2291 |
2.1461 |
-0.0484 |
| H11 |
1.7436 |
-1.2601 |
-0.2281 |
|
1.7568 |
1.2602 |
0.0739 |
| H12 |
0.6332 |
-1.3175 |
-1.6002 |
|
0.8978 |
1.3176 |
-1.4681 |
| C13 |
0.6860 |
-1.2558 |
-0.5104 |
|
0.7632 |
1.2558 |
-0.3854 |
| H14 |
0.9427 |
0.0017 |
1.7134 |
|
0.6353 |
-0.0017 |
1.8496 |
| O15 |
0.0225 |
-0.0001 |
1.4428 |
|
-0.2249 |
0.0001 |
1.4253 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1698 |
2.1600 |
2.1801 |
1.5270 |
2.1548 |
2.1548 |
2.1674 |
1.5211 |
2.1600 |
2.1698 |
2.1801 |
1.5270 |
1.9455 |
1.4281 |
| H2 |
2.1698 |
| 1.7703 |
1.7661 |
1.0946 |
3.7417 |
4.2982 |
3.7878 |
3.4649 |
3.7407 |
2.5292 |
3.1311 |
2.7500 |
2.4479 |
2.7076 |
| H3 |
2.1600 |
1.7703 |
| 1.7745 |
1.0915 |
2.5253 |
3.7371 |
3.1231 |
2.7463 |
4.2931 |
3.7404 |
3.8033 |
3.4620 |
2.8978 |
2.6445 |
| H4 |
2.1801 |
1.7661 |
1.7745 |
|
1.0928 |
3.1232 |
3.7953 |
2.6155 |
2.7898 |
3.8028 |
3.1249 |
2.6355 |
2.7955 |
3.5791 |
3.3717 |
| C5 |
1.5270 |
1.0946 |
1.0915 |
1.0928 |
| 2.7419 |
3.4584 |
2.7808 |
2.5100 |
3.4619 |
2.7480 |
2.7975 |
2.5142 |
2.5676 |
2.4149 |
| H6 |
2.1548 |
3.7417 |
2.5253 |
3.1232 |
2.7419 |
| 1.7677 |
1.7746 |
1.0915 |
3.7382 |
4.2982 |
3.7943 |
3.4584 |
3.4609 |
2.5778 |
| H7 |
2.1548 |
4.2982 |
3.7371 |
3.7953 |
3.4584 |
1.7677 |
| 1.7746 |
1.0915 |
2.5270 |
3.7425 |
3.1192 |
2.7413 |
3.4616 |
2.5786 |
| H8 |
2.1674 |
3.7878 |
3.1231 |
2.6155 |
2.7808 |
1.7746 |
1.7746 |
|
1.0917 |
3.1275 |
3.7874 |
2.6143 |
2.7817 |
4.0570 |
3.3107 |
| C9 |
1.5211 |
3.4649 |
2.7463 |
2.7898 |
2.5100 |
1.0915 |
1.0915 |
1.0917 |
| 2.7484 |
3.4650 |
2.7880 |
2.5101 |
3.1838 |
2.3401 |
| H10 |
2.1600 |
3.7407 |
4.2931 |
3.8028 |
3.4619 |
3.7382 |
2.5270 |
3.1275 |
2.7484 |
| 1.7703 |
1.7746 |
1.0915 |
2.8949 |
2.6426 |
| H11 |
2.1698 |
2.5292 |
3.7404 |
3.1249 |
2.7480 |
4.2982 |
3.7425 |
3.7874 |
3.4650 |
1.7703 |
| 1.7660 |
1.0946 |
2.4502 |
2.7095 |
| H12 |
2.1801 |
3.1311 |
3.8033 |
2.6355 |
2.7975 |
3.7943 |
3.1192 |
2.6143 |
2.7880 |
1.7746 |
1.7660 |
|
1.0928 |
3.5800 |
3.3716 |
| C13 |
1.5270 |
2.7500 |
3.4620 |
2.7955 |
2.5142 |
3.4584 |
2.7413 |
2.7817 |
2.5101 |
1.0915 |
1.0946 |
1.0928 |
| 2.5676 |
2.4149 |
| H14 |
1.9455 |
2.4479 |
2.8978 |
3.5791 |
2.5676 |
3.4609 |
3.4616 |
4.0570 |
3.1838 |
2.8949 |
2.4502 |
3.5800 |
2.5676 |
|
0.9592 |
| O15 |
1.4281 |
2.7076 |
2.6445 |
3.3717 |
2.4149 |
2.5778 |
2.5786 |
3.3107 |
2.3401 |
2.6426 |
2.7095 |
3.3716 |
2.4149 |
0.9592 |
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Maximum atom distance is 4.2982Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
110.869 |
|
C5 |
C1 |
C13 |
110.824 |
|
C5 |
C1 |
O15 |
109.565 |
|
C9 |
C1 |
C13 |
110.874 |
|
C9 |
C1 |
O15 |
104.977 |
|
C13 |
C1 |
O15 |
109.564 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.638 |
|
C1 |
C5 |
H3 |
110.044 |
|
C1 |
C5 |
H4 |
111.567 |
|
C1 |
C9 |
H6 |
110.042 |
|
C1 |
C9 |
H7 |
110.046 |
|
C1 |
C9 |
H8 |
111.034 |
|
C1 |
C13 |
H10 |
110.046 |
|
C1 |
C13 |
H11 |
110.635 |
|
C1 |
C13 |
H12 |
111.570 |
|
C1 |
O15 |
H14 |
107.536 |
|
H2 |
C5 |
H3 |
108.144 |
|
H2 |
C5 |
H4 |
107.681 |
|
H3 |
C5 |
H4 |
108.662 |
|
H6 |
C9 |
H7 |
108.146 |
|
H6 |
C9 |
H8 |
108.753 |
|
H7 |
C9 |
H8 |
108.753 |
|
H10 |
C13 |
H11 |
108.143 |
|
H10 |
C13 |
H12 |
108.664 |
|
H11 |
C13 |
H12 |
107.678 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.