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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=FULL/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3265 |
0.6274 |
0.0000 |
|
-2.3968 |
0.2482 |
0.0000 |
| O2 |
-1.2677 |
-0.3038 |
0.0000 |
|
-1.2030 |
-0.5022 |
0.0000 |
| C3 |
0.0000 |
0.3235 |
0.0000 |
|
-0.0516 |
0.3194 |
0.0000 |
| C4 |
1.0807 |
-0.7351 |
0.0000 |
|
1.1841 |
-0.5533 |
0.0000 |
| C5 |
2.4772 |
-0.1252 |
0.0000 |
|
2.4654 |
0.2717 |
0.0000 |
| H6 |
-3.2554 |
0.0647 |
0.0000 |
|
-3.2240 |
-0.4555 |
0.0000 |
| H7 |
-2.2945 |
1.2662 |
0.8883 |
|
-2.4671 |
0.8838 |
0.8883 |
| H8 |
-2.2945 |
1.2662 |
-0.8883 |
|
-2.4671 |
0.8838 |
-0.8883 |
| H9 |
0.0966 |
0.9671 |
0.8842 |
|
-0.0590 |
0.9701 |
0.8842 |
| H10 |
0.0966 |
0.9671 |
-0.8842 |
|
-0.0590 |
0.9701 |
-0.8842 |
| H11 |
0.9451 |
-1.3701 |
-0.8756 |
|
1.1516 |
-1.2018 |
-0.8756 |
| H12 |
0.9451 |
-1.3701 |
0.8756 |
|
1.1516 |
-1.2018 |
0.8756 |
| H13 |
2.6365 |
0.4974 |
0.8802 |
|
2.5234 |
0.9118 |
0.8802 |
| H14 |
2.6365 |
0.4974 |
-0.8802 |
|
2.5234 |
0.9118 |
-0.8802 |
| H15 |
3.2420 |
-0.8992 |
0.0000 |
|
3.3439 |
-0.3704 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4100 |
2.3463 |
3.6695 |
4.8623 |
1.0860 |
1.0946 |
1.0946 |
2.6017 |
2.6017 |
3.9320 |
3.9320 |
5.0422 |
5.0422 |
5.7740 |
| O2 |
1.4100 |
|
1.4144 |
2.3877 |
3.7492 |
2.0215 |
2.0756 |
2.0756 |
2.0636 |
2.0636 |
2.6078 |
2.6078 |
4.0817 |
4.0817 |
4.5488 |
| C3 |
2.3463 |
1.4144 |
|
1.5128 |
2.5175 |
3.2657 |
2.6349 |
2.6349 |
1.0979 |
1.0979 |
2.1280 |
2.1280 |
2.7850 |
2.7850 |
3.4649 |
| C4 |
3.6695 |
2.3877 |
1.5128 |
|
1.5239 |
4.4092 |
4.0232 |
4.0232 |
2.1559 |
2.1559 |
1.0901 |
1.0901 |
2.1713 |
2.1713 |
2.1675 |
| C5 |
4.8623 |
3.7492 |
2.5175 |
1.5239 |
| 5.7357 |
5.0492 |
5.0492 |
2.7645 |
2.7645 |
2.1596 |
2.1596 |
1.0899 |
1.0899 |
1.0881 |
| H6 |
1.0860 |
2.0215 |
3.2657 |
4.4092 |
5.7357 |
| 1.7765 |
1.7765 |
3.5822 |
3.5822 |
4.5243 |
4.5243 |
5.9730 |
5.9730 |
6.5685 |
| H7 |
1.0946 |
2.0756 |
2.6349 |
4.0232 |
5.0492 |
1.7765 |
| 1.7767 |
2.4097 |
2.9914 |
4.5339 |
4.1768 |
4.9906 |
5.2947 |
6.0109 |
| H8 |
1.0946 |
2.0756 |
2.6349 |
4.0232 |
5.0492 |
1.7765 |
1.7767 |
| 2.9914 |
2.4097 |
4.1768 |
4.5339 |
5.2947 |
4.9906 |
6.0109 |
| H9 |
2.6017 |
2.0636 |
1.0979 |
2.1559 |
2.7645 |
3.5822 |
2.4097 |
2.9914 |
| 1.7684 |
3.0462 |
2.4865 |
2.5830 |
3.1281 |
3.7628 |
| H10 |
2.6017 |
2.0636 |
1.0979 |
2.1559 |
2.7645 |
3.5822 |
2.9914 |
2.4097 |
1.7684 |
| 2.4865 |
3.0462 |
3.1281 |
2.5830 |
3.7628 |
| H11 |
3.9320 |
2.6078 |
2.1280 |
1.0901 |
2.1596 |
4.5243 |
4.5339 |
4.1768 |
3.0462 |
2.4865 |
| 1.7512 |
3.0711 |
2.5197 |
2.5028 |
| H12 |
3.9320 |
2.6078 |
2.1280 |
1.0901 |
2.1596 |
4.5243 |
4.1768 |
4.5339 |
2.4865 |
3.0462 |
1.7512 |
| 2.5197 |
3.0711 |
2.5028 |
| H13 |
5.0422 |
4.0817 |
2.7850 |
2.1713 |
1.0899 |
5.9730 |
4.9906 |
5.2947 |
2.5830 |
3.1281 |
3.0711 |
2.5197 |
| 1.7604 |
1.7584 |
| H14 |
5.0422 |
4.0817 |
2.7850 |
2.1713 |
1.0899 |
5.9730 |
5.2947 |
4.9906 |
3.1281 |
2.5830 |
2.5197 |
3.0711 |
1.7604 |
| 1.7584 |
| H15 |
5.7740 |
4.5488 |
3.4649 |
2.1675 |
1.0881 |
6.5685 |
6.0109 |
6.0109 |
3.7628 |
3.7628 |
2.5028 |
2.5028 |
1.7584 |
1.7584 |
|
Maximum atom distance is 6.5685Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.341 |
|
O2 |
C3 |
C4 |
109.263 |
|
C3 |
C4 |
C5 |
111.998 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.461 |
|
O2 |
C1 |
H7 |
111.310 |
|
O2 |
C1 |
H8 |
111.310 |
|
O2 |
C3 |
H9 |
109.806 |
|
O2 |
C3 |
H10 |
109.806 |
|
C3 |
C4 |
H11 |
108.592 |
|
C3 |
C4 |
H12 |
108.592 |
|
C4 |
C3 |
H9 |
110.327 |
|
C4 |
C3 |
H10 |
110.327 |
|
C4 |
C5 |
H13 |
111.261 |
|
C4 |
C5 |
H14 |
111.261 |
|
C4 |
C5 |
H15 |
111.064 |
|
C5 |
C4 |
H11 |
110.309 |
|
C5 |
C4 |
H12 |
110.309 |
|
H6 |
C1 |
H7 |
109.111 |
|
H6 |
C1 |
H8 |
109.111 |
|
H7 |
C1 |
H8 |
108.495 |
|
H9 |
C3 |
H10 |
107.292 |
|
H11 |
C4 |
H12 |
106.882 |
|
H13 |
C5 |
H14 |
107.726 |
|
H13 |
C5 |
H15 |
107.676 |
|
H14 |
C5 |
H15 |
107.676 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.