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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
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3411 |
0.6676 |
0.0000 |
|
2.3964 |
-0.4283 |
0.0000 |
| O2 |
-1.2889 |
-0.2902 |
0.0000 |
|
1.2531 |
0.4186 |
0.0000 |
| C3 |
0.0000 |
0.3303 |
0.0000 |
|
0.0333 |
-0.3286 |
0.0000 |
| C4 |
1.0816 |
-0.7643 |
0.0000 |
|
-1.1531 |
0.6515 |
0.0000 |
| C5 |
2.5076 |
-0.1609 |
0.0000 |
|
-2.5110 |
-0.0926 |
0.0000 |
| H6 |
-3.2931 |
0.1134 |
0.0000 |
|
3.2878 |
0.2190 |
0.0000 |
| H7 |
-2.3031 |
1.3176 |
0.9004 |
|
2.4241 |
-1.0789 |
0.9004 |
| H8 |
-2.3031 |
1.3176 |
-0.9004 |
|
2.4241 |
-1.0789 |
-0.9004 |
| H9 |
0.1111 |
0.9814 |
0.8960 |
|
-0.0116 |
-0.9876 |
0.8960 |
| H10 |
0.1111 |
0.9814 |
-0.8960 |
|
-0.0116 |
-0.9876 |
-0.8960 |
| H11 |
0.9358 |
-1.4042 |
-0.8879 |
|
-1.0725 |
1.3027 |
-0.8879 |
| H12 |
0.9358 |
-1.4042 |
0.8879 |
|
-1.0725 |
1.3027 |
0.8879 |
| H13 |
2.6774 |
0.4690 |
0.8925 |
|
-2.6166 |
-0.7363 |
0.8925 |
| H14 |
2.6774 |
0.4690 |
-0.8925 |
|
-2.6166 |
-0.7363 |
-0.8925 |
| H15 |
3.2733 |
-0.9559 |
0.0000 |
|
-3.3529 |
0.6212 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4228 |
2.3652 |
3.7101 |
4.9189 |
1.1016 |
1.1112 |
1.1112 |
2.6295 |
2.6295 |
3.9772 |
3.9772 |
5.1011 |
5.1011 |
5.8444 |
| O2 |
1.4228 |
|
1.4305 |
2.4175 |
3.7987 |
2.0444 |
2.1034 |
2.1034 |
2.0927 |
2.0927 |
2.6417 |
2.6417 |
4.1358 |
4.1358 |
4.6105 |
| C3 |
2.3652 |
1.4305 |
|
1.5389 |
2.5552 |
3.3003 |
2.6627 |
2.6627 |
1.1131 |
1.1131 |
2.1616 |
2.1616 |
2.8257 |
2.8257 |
3.5169 |
| C4 |
3.7101 |
2.4175 |
1.5389 |
|
1.5484 |
4.4619 |
4.0745 |
4.0745 |
2.1891 |
2.1891 |
1.1041 |
1.1041 |
2.2055 |
2.2055 |
2.2001 |
| C5 |
4.9189 |
3.7987 |
2.5552 |
1.5484 |
| 5.8072 |
5.1127 |
5.1127 |
2.8019 |
2.8019 |
2.1919 |
2.1919 |
1.1055 |
1.1055 |
1.1038 |
| H6 |
1.1016 |
2.0444 |
3.3003 |
4.4619 |
5.8072 |
| 1.8004 |
1.8004 |
3.6256 |
3.6256 |
4.5799 |
4.5799 |
6.0474 |
6.0474 |
6.6529 |
| H7 |
1.1112 |
2.1034 |
2.6627 |
4.0745 |
5.1127 |
1.8004 |
| 1.8009 |
2.4375 |
3.0279 |
4.5931 |
4.2307 |
5.0523 |
5.3610 |
6.0890 |
| H8 |
1.1112 |
2.1034 |
2.6627 |
4.0745 |
5.1127 |
1.8004 |
1.8009 |
| 3.0279 |
2.4375 |
4.2307 |
4.5931 |
5.3610 |
5.0523 |
6.0890 |
| H9 |
2.6295 |
2.0927 |
1.1131 |
2.1891 |
2.8019 |
3.6256 |
2.4375 |
3.0279 |
| 1.7920 |
3.0908 |
2.5241 |
2.6170 |
3.1698 |
3.8151 |
| H10 |
2.6295 |
2.0927 |
1.1131 |
2.1891 |
2.8019 |
3.6256 |
3.0279 |
2.4375 |
1.7920 |
| 2.5241 |
3.0908 |
3.1698 |
2.6170 |
3.8151 |
| H11 |
3.9772 |
2.6417 |
2.1616 |
1.1041 |
2.1919 |
4.5799 |
4.5931 |
4.2307 |
3.0908 |
2.5241 |
| 1.7758 |
3.1164 |
2.5577 |
2.5403 |
| H12 |
3.9772 |
2.6417 |
2.1616 |
1.1041 |
2.1919 |
4.5799 |
4.2307 |
4.5931 |
2.5241 |
3.0908 |
1.7758 |
| 2.5577 |
3.1164 |
2.5403 |
| H13 |
5.1011 |
4.1358 |
2.8257 |
2.2055 |
1.1055 |
6.0474 |
5.0523 |
5.3610 |
2.6170 |
3.1698 |
3.1164 |
2.5577 |
| 1.7850 |
1.7838 |
| H14 |
5.1011 |
4.1358 |
2.8257 |
2.2055 |
1.1055 |
6.0474 |
5.3610 |
5.0523 |
3.1698 |
2.6170 |
2.5577 |
3.1164 |
1.7850 |
| 1.7838 |
| H15 |
5.8444 |
4.6105 |
3.5169 |
2.2001 |
1.1038 |
6.6529 |
6.0890 |
6.0890 |
3.8151 |
3.8151 |
2.5403 |
2.5403 |
1.7838 |
1.7838 |
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Maximum atom distance is 6.6529Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
111.982 |
|
O2 |
C3 |
C4 |
108.949 |
|
C3 |
C4 |
C5 |
111.719 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.484 |
|
O2 |
C1 |
H7 |
111.623 |
|
O2 |
C1 |
H8 |
111.623 |
|
O2 |
C3 |
H9 |
110.097 |
|
O2 |
C3 |
H10 |
110.097 |
|
C3 |
C4 |
H11 |
108.627 |
|
C3 |
C4 |
H12 |
108.627 |
|
C4 |
C3 |
H9 |
110.237 |
|
C4 |
C3 |
H10 |
110.237 |
|
C4 |
C5 |
H13 |
111.317 |
|
C4 |
C5 |
H14 |
111.317 |
|
C4 |
C5 |
H15 |
110.988 |
|
C5 |
C4 |
H11 |
110.332 |
|
C5 |
C4 |
H12 |
110.332 |
|
H6 |
C1 |
H7 |
108.897 |
|
H6 |
C1 |
H8 |
108.897 |
|
H7 |
C1 |
H8 |
108.255 |
|
H9 |
C3 |
H10 |
107.213 |
|
H11 |
C4 |
H12 |
107.068 |
|
H13 |
C5 |
H14 |
107.672 |
|
H13 |
C5 |
H15 |
107.685 |
|
H14 |
C5 |
H15 |
107.685 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.