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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 (Methyl propyl ether)
1A' C2
1910171554
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3 INChIKey=VNKYTQGIUYNRMY-UHFFFAOYSA-N
CCD/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.4160 |
0.5132 |
0.0000 |
|
-2.4577 |
0.2454 |
0.0000 |
O2 |
-1.2599 |
-0.3832 |
0.0000 |
|
-1.2103 |
-0.5189 |
0.0000 |
C3 |
0.0000 |
0.3622 |
0.0000 |
|
-0.0397 |
0.3601 |
0.0000 |
C4 |
1.1287 |
-0.6845 |
0.0000 |
|
1.1969 |
-0.5567 |
0.0000 |
C5 |
2.5296 |
-0.0158 |
0.0000 |
|
2.5161 |
0.2615 |
0.0000 |
H6 |
-3.3019 |
-0.1314 |
0.0000 |
|
-3.2677 |
-0.4924 |
0.0000 |
H7 |
-2.4329 |
1.1576 |
0.8948 |
|
-2.5451 |
0.8841 |
0.8948 |
H8 |
-2.4329 |
1.1576 |
-0.8948 |
|
-2.5451 |
0.8841 |
-0.8948 |
H9 |
0.0751 |
1.0080 |
0.8934 |
|
-0.0358 |
1.0102 |
0.8934 |
H10 |
0.0751 |
1.0080 |
-0.8934 |
|
-0.0358 |
1.0102 |
-0.8934 |
H11 |
1.0045 |
-1.3204 |
-0.8869 |
|
1.1431 |
-1.2024 |
-0.8869 |
H12 |
1.0045 |
-1.3204 |
0.8869 |
|
1.1431 |
-1.2024 |
0.8869 |
H13 |
2.6558 |
0.6153 |
0.8917 |
|
2.5724 |
0.9026 |
0.8917 |
H14 |
2.6558 |
0.6153 |
-0.8917 |
|
2.5724 |
0.9026 |
-0.8917 |
H15 |
3.3230 |
-0.7752 |
0.0000 |
|
3.3880 |
-0.4064 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
|
1.4629 |
2.4207 |
3.7416 |
4.9738 |
1.0956 |
1.1028 |
1.1028 |
2.6923 |
2.6923 |
3.9810 |
3.9810 |
5.1506 |
5.1506 |
5.8819 |
O2 |
1.4629 |
|
1.4639 |
2.4076 |
3.8072 |
2.0575 |
2.1332 |
2.1332 |
2.1250 |
2.1250 |
2.6062 |
2.6062 |
4.1382 |
4.1382 |
4.5997 |
C3 |
2.4207 |
1.4639 |
|
1.5394 |
2.5576 |
3.3386 |
2.7115 |
2.7115 |
1.1049 |
1.1049 |
2.1510 |
2.1510 |
2.8129 |
2.8129 |
3.5123 |
C4 |
3.7416 |
2.4076 |
1.5394 |
|
1.5523 |
4.4650 |
4.1084 |
4.1084 |
2.1847 |
2.1847 |
1.0984 |
1.0984 |
2.1947 |
2.1947 |
2.1962 |
C5 |
4.9738 |
3.8072 |
2.5576 |
1.5523 |
| 5.8326 |
5.1772 |
5.1772 |
2.8055 |
2.8055 |
2.1942 |
2.1942 |
1.0997 |
1.0997 |
1.0983 |
H6 |
1.0956 |
2.0575 |
3.3386 |
4.4650 |
5.8326 |
| 1.7937 |
1.7937 |
3.6743 |
3.6743 |
4.5547 |
4.5547 |
6.0702 |
6.0702 |
6.6562 |
H7 |
1.1028 |
2.1332 |
2.7115 |
4.1084 |
5.1772 |
1.7937 |
| 1.7895 |
2.5124 |
3.0838 |
4.5968 |
4.2375 |
5.1175 |
5.4204 |
6.1374 |
H8 |
1.1028 |
2.1332 |
2.7115 |
4.1084 |
5.1772 |
1.7937 |
1.7895 |
| 3.0838 |
2.5124 |
4.2375 |
4.5968 |
5.4204 |
5.1175 |
6.1374 |
H9 |
2.6923 |
2.1250 |
1.1049 |
2.1847 |
2.8055 |
3.6743 |
2.5124 |
3.0838 |
| 1.7868 |
3.0749 |
2.5070 |
2.6104 |
3.1624 |
3.8114 |
H10 |
2.6923 |
2.1250 |
1.1049 |
2.1847 |
2.8055 |
3.6743 |
3.0838 |
2.5124 |
1.7868 |
| 2.5070 |
3.0749 |
3.1624 |
2.6104 |
3.8114 |
H11 |
3.9810 |
2.6062 |
2.1510 |
1.0984 |
2.1942 |
4.5547 |
4.5968 |
4.2375 |
3.0749 |
2.5070 |
| 1.7739 |
3.1044 |
2.5443 |
2.5416 |
H12 |
3.9810 |
2.6062 |
2.1510 |
1.0984 |
2.1942 |
4.5547 |
4.2375 |
4.5968 |
2.5070 |
3.0749 |
1.7739 |
| 2.5443 |
3.1044 |
2.5416 |
H13 |
5.1506 |
4.1382 |
2.8129 |
2.1947 |
1.0997 |
6.0702 |
5.1175 |
5.4204 |
2.6104 |
3.1624 |
3.1044 |
2.5443 |
| 1.7834 |
1.7815 |
H14 |
5.1506 |
4.1382 |
2.8129 |
2.1947 |
1.0997 |
6.0702 |
5.4204 |
5.1175 |
3.1624 |
2.6104 |
2.5443 |
3.1044 |
1.7834 |
| 1.7815 |
H15 |
5.8819 |
4.5997 |
3.5123 |
2.1962 |
1.0983 |
6.6562 |
6.1374 |
6.1374 |
3.8114 |
3.8114 |
2.5416 |
2.5416 |
1.7815 |
1.7815 |
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Maximum atom distance is 6.6562Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
C3 |
111.602 |
|
O2 |
C3 |
C4 |
106.547 |
C3 |
C4 |
C5 |
111.640 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H6 |
106.174 |
|
O2 |
C1 |
H7 |
111.726 |
O2 |
C1 |
H8 |
111.726 |
|
O2 |
C3 |
H9 |
110.860 |
O2 |
C3 |
H10 |
110.860 |
|
C3 |
C4 |
H11 |
108.103 |
C3 |
C4 |
H12 |
108.103 |
|
C4 |
C3 |
H9 |
110.341 |
C4 |
C3 |
H10 |
110.341 |
|
C4 |
C5 |
H13 |
110.536 |
C4 |
C5 |
H14 |
110.536 |
|
C4 |
C5 |
H15 |
110.739 |
C5 |
C4 |
H11 |
110.577 |
|
C5 |
C4 |
H12 |
110.577 |
H6 |
C1 |
H7 |
109.355 |
|
H6 |
C1 |
H8 |
109.355 |
H7 |
C1 |
H8 |
108.454 |
|
H9 |
C3 |
H10 |
107.911 |
H11 |
C4 |
H12 |
107.706 |
|
H13 |
C5 |
H14 |
108.360 |
H13 |
C5 |
H15 |
108.293 |
|
H14 |
C5 |
H15 |
108.293 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.