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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
B1B95/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0015 |
0.0000 |
0.0050 |
|
0.0007 |
-0.0000 |
0.0052 |
| H2 |
1.7605 |
1.2579 |
-0.1501 |
|
-1.7095 |
1.2579 |
-0.4469 |
| H3 |
0.2188 |
2.1423 |
-0.0717 |
|
-0.2034 |
2.1423 |
-0.1078 |
| H4 |
0.7047 |
1.3157 |
-1.5753 |
|
-0.4270 |
1.3157 |
-1.6721 |
| C5 |
0.7160 |
1.2605 |
-0.4832 |
|
-0.6235 |
1.2604 |
-0.5977 |
| H6 |
-1.9587 |
0.8864 |
-0.0287 |
|
1.9351 |
0.8864 |
0.3043 |
| H7 |
-1.9586 |
-0.8866 |
-0.0287 |
|
1.9351 |
-0.8866 |
0.3043 |
| H8 |
-1.5394 |
-0.0001 |
-1.5211 |
|
1.7754 |
-0.0000 |
-1.2376 |
| C9 |
-1.4625 |
-0.0001 |
-0.4310 |
|
1.5145 |
-0.0000 |
-0.1764 |
| H10 |
0.2190 |
-2.1423 |
-0.0717 |
|
-0.2036 |
-2.1423 |
-0.1078 |
| H11 |
1.7606 |
-1.2577 |
-0.1501 |
|
-1.7096 |
-1.2577 |
-0.4469 |
| H12 |
0.7048 |
-1.3156 |
-1.5753 |
|
-0.4270 |
-1.3156 |
-1.6722 |
| C13 |
0.7161 |
-1.2604 |
-0.4832 |
|
-0.6236 |
-1.2604 |
-0.5978 |
| H14 |
0.8633 |
0.0000 |
1.7962 |
|
-1.1558 |
0.0000 |
1.6235 |
| O15 |
-0.0729 |
-0.0000 |
1.4663 |
|
-0.1772 |
-0.0000 |
1.4574 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1705 |
2.1550 |
2.1742 |
1.5303 |
2.1488 |
2.1488 |
2.1666 |
1.5246 |
2.1550 |
2.1705 |
2.1742 |
1.5303 |
1.9891 |
1.4631 |
| H2 |
2.1705 |
| 1.7791 |
1.7746 |
1.0964 |
3.7397 |
4.2948 |
3.7884 |
3.4712 |
3.7341 |
2.5156 |
3.1255 |
2.7465 |
2.4850 |
2.7489 |
| H3 |
2.1550 |
1.7791 |
| 1.7834 |
1.0928 |
2.5141 |
3.7306 |
3.1276 |
2.7469 |
4.2846 |
3.7341 |
3.8019 |
3.4634 |
2.9144 |
2.6533 |
| H4 |
2.1742 |
1.7746 |
1.7834 |
|
1.0936 |
3.1097 |
3.7862 |
2.6020 |
2.7816 |
3.8019 |
3.1255 |
2.6313 |
2.7981 |
3.6226 |
3.4041 |
| C5 |
1.5303 |
1.0964 |
1.0928 |
1.0936 |
| 2.7387 |
3.4597 |
2.7844 |
2.5174 |
3.4634 |
2.7465 |
2.7981 |
2.5208 |
2.6088 |
2.4519 |
| H6 |
2.1488 |
3.7397 |
2.5141 |
3.1097 |
2.7387 |
| 1.7730 |
1.7857 |
1.0927 |
3.7306 |
4.2948 |
3.7862 |
3.4597 |
3.4756 |
2.5646 |
| H7 |
2.1488 |
4.2948 |
3.7306 |
3.7862 |
3.4597 |
1.7730 |
| 1.7857 |
1.0927 |
2.5141 |
3.7397 |
3.1097 |
2.7387 |
3.4756 |
2.5646 |
| H8 |
2.1666 |
3.7884 |
3.1276 |
2.6020 |
2.7844 |
1.7857 |
1.7857 |
|
1.0928 |
3.1276 |
3.7883 |
2.6020 |
2.7844 |
4.0960 |
3.3280 |
| C9 |
1.5246 |
3.4712 |
2.7469 |
2.7816 |
2.5174 |
1.0927 |
1.0927 |
1.0928 |
| 2.7469 |
3.4712 |
2.7816 |
2.5174 |
3.2203 |
2.3518 |
| H10 |
2.1550 |
3.7341 |
4.2846 |
3.8019 |
3.4634 |
3.7306 |
2.5141 |
3.1276 |
2.7469 |
| 1.7791 |
1.7834 |
1.0928 |
2.9144 |
2.6533 |
| H11 |
2.1705 |
2.5156 |
3.7341 |
3.1255 |
2.7465 |
4.2948 |
3.7397 |
3.7883 |
3.4712 |
1.7791 |
| 1.7746 |
1.0964 |
2.4850 |
2.7489 |
| H12 |
2.1742 |
3.1255 |
3.8019 |
2.6313 |
2.7981 |
3.7862 |
3.1097 |
2.6020 |
2.7816 |
1.7834 |
1.7746 |
|
1.0936 |
3.6226 |
3.4040 |
| C13 |
1.5303 |
2.7465 |
3.4634 |
2.7981 |
2.5208 |
3.4597 |
2.7387 |
2.7844 |
2.5174 |
1.0928 |
1.0964 |
1.0936 |
| 2.6088 |
2.4519 |
| H14 |
1.9891 |
2.4850 |
2.9144 |
3.6226 |
2.6088 |
3.4756 |
3.4756 |
4.0960 |
3.2203 |
2.9144 |
2.4850 |
3.6226 |
2.6088 |
|
0.9926 |
| O15 |
1.4631 |
2.7489 |
2.6533 |
3.4041 |
2.4519 |
2.5646 |
2.5646 |
3.3280 |
2.3518 |
2.6533 |
2.7489 |
3.4040 |
2.4519 |
0.9926 |
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Maximum atom distance is 4.2948Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
110.982 |
|
C5 |
C1 |
C13 |
110.899 |
|
C5 |
C1 |
O15 |
109.968 |
|
C9 |
C1 |
C13 |
110.982 |
|
C9 |
C1 |
O15 |
103.824 |
|
C13 |
C1 |
O15 |
109.968 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.356 |
|
C1 |
C5 |
H3 |
109.342 |
|
C1 |
C5 |
H4 |
110.816 |
|
C1 |
C9 |
H6 |
109.258 |
|
C1 |
C9 |
H7 |
109.257 |
|
C1 |
C9 |
H8 |
110.655 |
|
C1 |
C13 |
H10 |
109.343 |
|
C1 |
C13 |
H11 |
110.355 |
|
C1 |
C13 |
H12 |
110.816 |
|
C1 |
O15 |
H14 |
106.615 |
|
H2 |
C5 |
H3 |
108.721 |
|
H2 |
C5 |
H4 |
108.260 |
|
H3 |
C5 |
H4 |
109.305 |
|
H6 |
C9 |
H7 |
108.448 |
|
H6 |
C9 |
H8 |
109.593 |
|
H7 |
C9 |
H8 |
109.593 |
|
H10 |
C13 |
H11 |
108.721 |
|
H10 |
C13 |
H12 |
109.305 |
|
H11 |
C13 |
H12 |
108.260 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.