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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
HF/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0052 |
-0.0000 |
0.0213 |
|
-0.0079 |
-0.0000 |
0.0205 |
| H2 |
1.7309 |
1.2751 |
-0.2327 |
|
1.7463 |
1.2754 |
-0.0033 |
| H3 |
0.2080 |
2.1461 |
-0.1037 |
|
0.2195 |
2.1461 |
-0.0755 |
| H4 |
0.6268 |
1.3083 |
-1.5972 |
|
0.8310 |
1.3085 |
-1.5011 |
| C5 |
0.6799 |
1.2594 |
-0.5137 |
|
0.7414 |
1.2595 |
-0.4199 |
| H6 |
-1.9729 |
0.8783 |
0.0764 |
|
-1.9660 |
0.8780 |
-0.1834 |
| H7 |
-1.9727 |
-0.8787 |
0.0764 |
|
-1.9656 |
-0.8790 |
-0.1834 |
| H8 |
-1.6284 |
-0.0002 |
-1.4126 |
|
-1.4287 |
-0.0003 |
-1.6142 |
| C9 |
-1.4882 |
-0.0002 |
-0.3360 |
|
-1.4312 |
-0.0003 |
-0.5285 |
| H10 |
0.2085 |
-2.1461 |
-0.1036 |
|
0.2206 |
-2.1460 |
-0.0754 |
| H11 |
1.7312 |
-1.2748 |
-0.2327 |
|
1.7469 |
-1.2745 |
-0.0033 |
| H12 |
0.6271 |
-1.3082 |
-1.5972 |
|
0.8316 |
-1.3081 |
-1.5010 |
| C13 |
0.6802 |
-1.2593 |
-0.5137 |
|
0.7420 |
-1.2592 |
-0.4199 |
| H14 |
0.9339 |
0.0001 |
1.7198 |
|
0.7000 |
0.0002 |
1.8275 |
| O15 |
0.0384 |
0.0000 |
1.4324 |
|
-0.1501 |
-0.0000 |
1.4250 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1690 |
2.1603 |
2.1751 |
1.5303 |
2.1556 |
2.1556 |
2.1658 |
1.5254 |
2.1603 |
2.1690 |
2.1751 |
1.5303 |
1.9408 |
1.4117 |
| H2 |
2.1690 |
| 1.7591 |
1.7556 |
1.0880 |
3.7378 |
4.2955 |
3.7819 |
3.4640 |
3.7469 |
2.5499 |
3.1232 |
2.7579 |
2.4643 |
2.6950 |
| H3 |
2.1603 |
1.7591 |
| 1.7629 |
1.0849 |
2.5291 |
3.7333 |
3.1131 |
2.7454 |
4.2922 |
3.7469 |
3.7867 |
3.4623 |
2.9082 |
2.6446 |
| H4 |
2.1751 |
1.7556 |
1.7629 |
|
1.0860 |
3.1217 |
3.7871 |
2.6138 |
2.7886 |
3.7867 |
3.1231 |
2.6166 |
2.7874 |
3.5789 |
3.3521 |
| C5 |
1.5303 |
1.0880 |
1.0849 |
1.0860 |
| 2.7443 |
3.4578 |
2.7790 |
2.5137 |
3.4623 |
2.7579 |
2.7874 |
2.5187 |
2.5766 |
2.4052 |
| H6 |
2.1556 |
3.7378 |
2.5291 |
3.1217 |
2.7443 |
| 1.7570 |
1.7628 |
1.0848 |
3.7333 |
4.2955 |
3.7871 |
3.4578 |
3.4528 |
2.5798 |
| H7 |
2.1556 |
4.2955 |
3.7333 |
3.7871 |
3.4578 |
1.7570 |
| 1.7628 |
1.0848 |
2.5291 |
3.7378 |
3.1216 |
2.7443 |
3.4528 |
2.5798 |
| H8 |
2.1658 |
3.7819 |
3.1131 |
2.6138 |
2.7790 |
1.7628 |
1.7628 |
|
1.0857 |
3.1132 |
3.7819 |
2.6138 |
2.7790 |
4.0468 |
3.2972 |
| C9 |
1.5254 |
3.4640 |
2.7454 |
2.7886 |
2.5137 |
1.0848 |
1.0848 |
1.0857 |
| 2.7454 |
3.4640 |
2.7886 |
2.5137 |
3.1769 |
2.3361 |
| H10 |
2.1603 |
3.7469 |
4.2922 |
3.7867 |
3.4623 |
3.7333 |
2.5291 |
3.1132 |
2.7454 |
| 1.7591 |
1.7629 |
1.0849 |
2.9081 |
2.6446 |
| H11 |
2.1690 |
2.5499 |
3.7469 |
3.1231 |
2.7579 |
4.2955 |
3.7378 |
3.7819 |
3.4640 |
1.7591 |
| 1.7556 |
1.0880 |
2.4644 |
2.6950 |
| H12 |
2.1751 |
3.1232 |
3.7867 |
2.6166 |
2.7874 |
3.7871 |
3.1216 |
2.6138 |
2.7886 |
1.7629 |
1.7556 |
|
1.0860 |
3.5789 |
3.3521 |
| C13 |
1.5303 |
2.7579 |
3.4623 |
2.7874 |
2.5187 |
3.4578 |
2.7443 |
2.7790 |
2.5137 |
1.0849 |
1.0880 |
1.0860 |
| 2.5766 |
2.4052 |
| H14 |
1.9408 |
2.4643 |
2.9082 |
3.5789 |
2.5766 |
3.4528 |
3.4528 |
4.0468 |
3.1769 |
2.9081 |
2.4644 |
3.5789 |
2.5766 |
|
0.9406 |
| O15 |
1.4117 |
2.6950 |
2.6446 |
3.3521 |
2.4052 |
2.5798 |
2.5798 |
3.2972 |
2.3361 |
2.6446 |
2.6950 |
3.3521 |
2.4052 |
0.9406 |
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Maximum atom distance is 4.2955Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
110.697 |
|
C5 |
C1 |
C13 |
110.764 |
|
C5 |
C1 |
O15 |
109.612 |
|
C9 |
C1 |
C13 |
110.698 |
|
C9 |
C1 |
O15 |
105.313 |
|
C13 |
C1 |
O15 |
109.612 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.735 |
|
C1 |
C5 |
H3 |
110.228 |
|
C1 |
C5 |
H4 |
111.347 |
|
C1 |
C9 |
H6 |
110.201 |
|
C1 |
C9 |
H7 |
110.201 |
|
C1 |
C9 |
H8 |
110.965 |
|
C1 |
C13 |
H10 |
110.228 |
|
C1 |
C13 |
H11 |
110.735 |
|
C1 |
C13 |
H12 |
111.347 |
|
C1 |
O15 |
H14 |
109.556 |
|
H2 |
C5 |
H3 |
108.108 |
|
H2 |
C5 |
H4 |
107.715 |
|
H3 |
C5 |
H4 |
108.601 |
|
H6 |
C9 |
H7 |
108.166 |
|
H6 |
C9 |
H8 |
108.619 |
|
H7 |
C9 |
H8 |
108.619 |
|
H10 |
C13 |
H11 |
108.108 |
|
H10 |
C13 |
H12 |
108.601 |
|
H11 |
C13 |
H12 |
107.715 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.