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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
B2PLYP=FULLultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3365 |
0.6306 |
0.0000 |
|
-2.4072 |
0.2493 |
0.0000 |
| O2 |
-1.2734 |
-0.3063 |
0.0000 |
|
-1.2081 |
-0.5058 |
0.0000 |
| C3 |
0.0000 |
0.3268 |
0.0000 |
|
-0.0522 |
0.3226 |
0.0000 |
| C4 |
1.0846 |
-0.7379 |
0.0000 |
|
1.1885 |
-0.5552 |
0.0000 |
| C5 |
2.4885 |
-0.1271 |
0.0000 |
|
2.4768 |
0.2720 |
0.0000 |
| H6 |
-3.2724 |
0.0616 |
0.0000 |
|
-3.2402 |
-0.4619 |
0.0000 |
| H7 |
-2.3026 |
1.2741 |
0.8964 |
|
-2.4765 |
0.8900 |
0.8964 |
| H8 |
-2.3026 |
1.2741 |
-0.8964 |
|
-2.4765 |
0.8900 |
-0.8964 |
| H9 |
0.0949 |
0.9754 |
0.8919 |
|
-0.0621 |
0.9781 |
0.8919 |
| H10 |
0.0949 |
0.9754 |
-0.8919 |
|
-0.0621 |
0.9781 |
-0.8919 |
| H11 |
0.9476 |
-1.3773 |
-0.8835 |
|
1.1554 |
-1.2083 |
-0.8835 |
| H12 |
0.9476 |
-1.3773 |
0.8835 |
|
1.1554 |
-1.2083 |
0.8835 |
| H13 |
2.6512 |
0.5001 |
0.8883 |
|
2.5373 |
0.9171 |
0.8883 |
| H14 |
2.6512 |
0.5001 |
-0.8883 |
|
2.5373 |
0.9171 |
-0.8883 |
| H15 |
3.2575 |
-0.9104 |
0.0000 |
|
3.3611 |
-0.3784 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4170 |
2.3561 |
3.6847 |
4.8841 |
1.0953 |
1.1040 |
1.1040 |
2.6127 |
2.6127 |
3.9493 |
3.9493 |
5.0678 |
5.0678 |
5.8024 |
| O2 |
1.4170 |
|
1.4221 |
2.3972 |
3.7662 |
2.0325 |
2.0882 |
2.0882 |
2.0762 |
2.0762 |
2.6192 |
2.6192 |
4.1039 |
4.1039 |
4.5710 |
| C3 |
2.3561 |
1.4221 |
|
1.5199 |
2.5296 |
3.2831 |
2.6463 |
2.6463 |
1.1069 |
1.1069 |
2.1406 |
2.1406 |
2.8014 |
2.8014 |
3.4846 |
| C4 |
3.6847 |
2.3972 |
1.5199 |
|
1.5310 |
4.4297 |
4.0404 |
4.0404 |
2.1703 |
2.1703 |
1.0992 |
1.0992 |
2.1853 |
2.1853 |
2.1797 |
| C5 |
4.8841 |
3.7662 |
2.5296 |
1.5310 |
| 5.7640 |
5.0716 |
5.0716 |
2.7821 |
2.7821 |
2.1721 |
2.1721 |
1.0995 |
1.0995 |
1.0977 |
| H6 |
1.0953 |
2.0325 |
3.2831 |
4.4297 |
5.7640 |
| 1.7929 |
1.7929 |
3.6013 |
3.6013 |
4.5452 |
4.5452 |
6.0058 |
6.0058 |
6.6018 |
| H7 |
1.1040 |
2.0882 |
2.6463 |
4.0404 |
5.0716 |
1.7929 |
| 1.7928 |
2.4161 |
3.0059 |
4.5565 |
4.1945 |
5.0139 |
5.3221 |
6.0407 |
| H8 |
1.1040 |
2.0882 |
2.6463 |
4.0404 |
5.0716 |
1.7929 |
1.7928 |
| 3.0059 |
2.4161 |
4.1945 |
4.5565 |
5.3221 |
5.0139 |
6.0407 |
| H9 |
2.6127 |
2.0762 |
1.1069 |
2.1703 |
2.7821 |
3.6013 |
2.4161 |
3.0059 |
| 1.7837 |
3.0682 |
2.5025 |
2.6001 |
3.1511 |
3.7886 |
| H10 |
2.6127 |
2.0762 |
1.1069 |
2.1703 |
2.7821 |
3.6013 |
3.0059 |
2.4161 |
1.7837 |
| 2.5025 |
3.0682 |
3.1511 |
2.6001 |
3.7886 |
| H11 |
3.9493 |
2.6192 |
2.1406 |
1.0992 |
2.1721 |
4.5452 |
4.5565 |
4.1945 |
3.0682 |
2.5025 |
| 1.7670 |
3.0929 |
2.5351 |
2.5168 |
| H12 |
3.9493 |
2.6192 |
2.1406 |
1.0992 |
2.1721 |
4.5452 |
4.1945 |
4.5565 |
2.5025 |
3.0682 |
1.7670 |
| 2.5351 |
3.0929 |
2.5168 |
| H13 |
5.0678 |
4.1039 |
2.8014 |
2.1853 |
1.0995 |
6.0058 |
5.0139 |
5.3221 |
2.6001 |
3.1511 |
3.0929 |
2.5351 |
| 1.7766 |
1.7737 |
| H14 |
5.0678 |
4.1039 |
2.8014 |
2.1853 |
1.0995 |
6.0058 |
5.3221 |
5.0139 |
3.1511 |
2.6001 |
2.5351 |
3.0929 |
1.7766 |
| 1.7737 |
| H15 |
5.8024 |
4.5710 |
3.4846 |
2.1797 |
1.0977 |
6.6018 |
6.0407 |
6.0407 |
3.7886 |
3.7886 |
2.5168 |
2.5168 |
1.7737 |
1.7737 |
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Maximum atom distance is 6.6018Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.172 |
|
O2 |
C3 |
C4 |
109.093 |
|
C3 |
C4 |
C5 |
112.018 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.310 |
|
O2 |
C1 |
H7 |
111.247 |
|
O2 |
C1 |
H8 |
111.247 |
|
O2 |
C3 |
H9 |
109.737 |
|
O2 |
C3 |
H10 |
109.737 |
|
C3 |
C4 |
H11 |
108.573 |
|
C3 |
C4 |
H12 |
108.573 |
|
C4 |
C3 |
H9 |
110.444 |
|
C4 |
C3 |
H10 |
110.444 |
|
C4 |
C5 |
H13 |
111.300 |
|
C4 |
C5 |
H14 |
111.300 |
|
C4 |
C5 |
H15 |
110.959 |
|
C5 |
C4 |
H11 |
110.269 |
|
C5 |
C4 |
H12 |
110.269 |
|
H6 |
C1 |
H7 |
109.212 |
|
H6 |
C1 |
H8 |
109.212 |
|
H7 |
C1 |
H8 |
108.574 |
|
H9 |
C3 |
H10 |
107.368 |
|
H11 |
C4 |
H12 |
106.985 |
|
H13 |
C5 |
H14 |
107.786 |
|
H13 |
C5 |
H15 |
107.661 |
|
H14 |
C5 |
H15 |
107.661 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.