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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
wB97X-D/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.3224 |
0.6436 |
0.0000 |
|
-2.3977 |
0.2423 |
0.0000 |
O2 |
-1.2691 |
-0.2855 |
0.0000 |
|
-1.2027 |
-0.4956 |
0.0000 |
C3 |
0.0000 |
0.3276 |
0.0000 |
|
-0.0553 |
0.3229 |
0.0000 |
C4 |
1.0731 |
-0.7464 |
0.0000 |
|
1.1837 |
-0.5545 |
0.0000 |
C5 |
2.4803 |
-0.1511 |
0.0000 |
|
2.4702 |
0.2698 |
0.0000 |
H6 |
-3.2568 |
0.0793 |
0.0000 |
|
-3.2234 |
-0.4716 |
0.0000 |
H7 |
-2.2927 |
1.2866 |
0.8933 |
|
-2.4770 |
0.8811 |
0.8933 |
H8 |
-2.2927 |
1.2866 |
-0.8933 |
|
-2.4770 |
0.8811 |
-0.8933 |
H9 |
0.1071 |
0.9740 |
0.8887 |
|
-0.0589 |
0.9780 |
0.8887 |
H10 |
0.1071 |
0.9740 |
-0.8887 |
|
-0.0589 |
0.9780 |
-0.8887 |
H11 |
0.9295 |
-1.3828 |
-0.8799 |
|
1.1496 |
-1.2060 |
-0.8799 |
H12 |
0.9295 |
-1.3828 |
0.8799 |
|
1.1496 |
-1.2060 |
0.8799 |
H13 |
2.6486 |
0.4724 |
0.8849 |
|
2.5309 |
0.9127 |
0.8849 |
H14 |
2.6486 |
0.4724 |
-0.8849 |
|
2.5309 |
0.9127 |
-0.8849 |
H15 |
3.2391 |
-0.9383 |
0.0000 |
|
3.3510 |
-0.3780 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
|
1.4045 |
2.3438 |
3.6690 |
4.8680 |
1.0915 |
1.1011 |
1.1011 |
2.6079 |
2.6079 |
3.9313 |
3.9313 |
5.0521 |
5.0521 |
5.7821 |
O2 |
1.4045 |
|
1.4094 |
2.3871 |
3.7518 |
2.0208 |
2.0778 |
2.0778 |
2.0664 |
2.0664 |
2.6100 |
2.6100 |
4.0873 |
4.0873 |
4.5552 |
C3 |
2.3438 |
1.4094 |
|
1.5182 |
2.5261 |
3.2662 |
2.6409 |
2.6409 |
1.1041 |
1.1041 |
2.1363 |
2.1363 |
2.7963 |
2.7963 |
3.4776 |
C4 |
3.6690 |
2.3871 |
1.5182 |
|
1.5279 |
4.4079 |
4.0323 |
4.0323 |
2.1639 |
2.1639 |
1.0954 |
1.0954 |
2.1796 |
2.1796 |
2.1745 |
C5 |
4.8680 |
3.7518 |
2.5261 |
1.5279 |
| 5.7417 |
5.0643 |
5.0643 |
2.7727 |
2.7727 |
2.1671 |
2.1671 |
1.0955 |
1.0955 |
1.0933 |
H6 |
1.0915 |
2.0208 |
3.2662 |
4.4079 |
5.7417 |
| 1.7846 |
1.7846 |
3.5924 |
3.5924 |
4.5207 |
4.5207 |
5.9843 |
5.9843 |
6.5750 |
H7 |
1.1011 |
2.0778 |
2.6409 |
4.0323 |
5.0643 |
1.7846 |
| 1.7866 |
2.4201 |
3.0054 |
4.5445 |
4.1843 |
5.0080 |
5.3143 |
6.0290 |
H8 |
1.1011 |
2.0778 |
2.6409 |
4.0323 |
5.0643 |
1.7846 |
1.7866 |
| 3.0054 |
2.4201 |
4.1843 |
4.5445 |
5.3143 |
5.0080 |
6.0290 |
H9 |
2.6079 |
2.0664 |
1.1041 |
2.1639 |
2.7727 |
3.5924 |
2.4201 |
3.0054 |
| 1.7775 |
3.0592 |
2.4961 |
2.5906 |
3.1396 |
3.7757 |
H10 |
2.6079 |
2.0664 |
1.1041 |
2.1639 |
2.7727 |
3.5924 |
3.0054 |
2.4201 |
1.7775 |
| 2.4961 |
3.0592 |
3.1396 |
2.5906 |
3.7757 |
H11 |
3.9313 |
2.6100 |
2.1363 |
1.0954 |
2.1671 |
4.5207 |
4.5445 |
4.1843 |
3.0592 |
2.4961 |
| 1.7597 |
3.0841 |
2.5293 |
2.5112 |
H12 |
3.9313 |
2.6100 |
2.1363 |
1.0954 |
2.1671 |
4.5207 |
4.1843 |
4.5445 |
2.4961 |
3.0592 |
1.7597 |
| 2.5293 |
3.0841 |
2.5112 |
H13 |
5.0521 |
4.0873 |
2.7963 |
2.1796 |
1.0955 |
5.9843 |
5.0080 |
5.3143 |
2.5906 |
3.1396 |
3.0841 |
2.5293 |
| 1.7698 |
1.7668 |
H14 |
5.0521 |
4.0873 |
2.7963 |
2.1796 |
1.0955 |
5.9843 |
5.3143 |
5.0080 |
3.1396 |
2.5906 |
2.5293 |
3.0841 |
1.7698 |
| 1.7668 |
H15 |
5.7821 |
4.5552 |
3.4776 |
2.1745 |
1.0933 |
6.5750 |
6.0290 |
6.0290 |
3.7757 |
3.7757 |
2.5112 |
2.5112 |
1.7668 |
1.7668 |
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Maximum atom distance is 6.5750Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
C3 |
112.804 |
|
O2 |
C3 |
C4 |
109.192 |
C3 |
C4 |
C5 |
112.046 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H6 |
107.459 |
|
O2 |
C1 |
H7 |
111.474 |
O2 |
C1 |
H8 |
111.474 |
|
O2 |
C3 |
H9 |
109.995 |
O2 |
C3 |
H10 |
109.995 |
|
C3 |
C4 |
H11 |
108.561 |
C3 |
C4 |
H12 |
108.561 |
|
C4 |
C3 |
H9 |
110.217 |
C4 |
C3 |
H10 |
110.217 |
|
C4 |
C5 |
H13 |
111.301 |
C4 |
C5 |
H14 |
111.301 |
|
C4 |
C5 |
H15 |
111.017 |
C5 |
C4 |
H11 |
110.312 |
|
C5 |
C4 |
H12 |
110.312 |
H6 |
C1 |
H7 |
108.965 |
|
H6 |
C1 |
H8 |
108.965 |
H7 |
C1 |
H8 |
108.448 |
|
H9 |
C3 |
H10 |
107.208 |
H11 |
C4 |
H12 |
106.887 |
|
H13 |
C5 |
H14 |
107.758 |
H13 |
C5 |
H15 |
107.644 |
|
H14 |
C5 |
H15 |
107.644 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.