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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
B3PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3182 |
0.6532 |
0.0000 |
|
-2.3966 |
0.2392 |
0.0000 |
| O2 |
-1.2694 |
-0.2804 |
0.0000 |
|
-1.2011 |
-0.4973 |
0.0000 |
| C3 |
0.0000 |
0.3333 |
0.0000 |
|
-0.0581 |
0.3282 |
0.0000 |
| C4 |
1.0680 |
-0.7464 |
0.0000 |
|
1.1817 |
-0.5488 |
0.0000 |
| C5 |
2.4814 |
-0.1711 |
0.0000 |
|
2.4733 |
0.2640 |
0.0000 |
| H6 |
-3.2567 |
0.0933 |
0.0000 |
|
-3.2232 |
-0.4757 |
0.0000 |
| H7 |
-2.2937 |
1.3013 |
0.8914 |
|
-2.4854 |
0.8816 |
0.8914 |
| H8 |
-2.2937 |
1.3013 |
-0.8914 |
|
-2.4854 |
0.8816 |
-0.8914 |
| H9 |
0.1139 |
0.9836 |
0.8866 |
|
-0.0593 |
0.9884 |
0.8866 |
| H10 |
0.1139 |
0.9836 |
-0.8866 |
|
-0.0593 |
0.9884 |
-0.8866 |
| H11 |
0.9156 |
-1.3841 |
-0.8786 |
|
1.1428 |
-1.2033 |
-0.8786 |
| H12 |
0.9156 |
-1.3841 |
0.8786 |
|
1.1428 |
-1.2033 |
0.8786 |
| H13 |
2.6611 |
0.4511 |
0.8840 |
|
2.5417 |
0.9079 |
0.8840 |
| H14 |
2.6611 |
0.4511 |
-0.8840 |
|
2.5417 |
0.9079 |
-0.8840 |
| H15 |
3.2311 |
-0.9677 |
0.0000 |
|
3.3504 |
-0.3898 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4041 |
2.3402 |
3.6640 |
4.8699 |
1.0929 |
1.1023 |
1.1023 |
2.6096 |
2.6096 |
3.9217 |
3.9217 |
5.0611 |
5.0611 |
5.7812 |
| O2 |
1.4041 |
|
1.4100 |
2.3834 |
3.7524 |
2.0221 |
2.0845 |
2.0845 |
2.0730 |
2.0730 |
2.6008 |
2.6008 |
4.0945 |
4.0945 |
4.5527 |
| C3 |
2.3402 |
1.4100 |
|
1.5187 |
2.5322 |
3.2656 |
2.6444 |
2.6444 |
1.1054 |
1.1054 |
2.1353 |
2.1353 |
2.8065 |
2.8065 |
3.4832 |
| C4 |
3.6640 |
2.3834 |
1.5187 |
|
1.5260 |
4.4055 |
4.0359 |
4.0359 |
2.1655 |
2.1655 |
1.0963 |
1.0963 |
2.1802 |
2.1802 |
2.1744 |
| C5 |
4.8699 |
3.7524 |
2.5322 |
1.5260 |
| 5.7443 |
5.0758 |
5.0758 |
2.7793 |
2.7793 |
2.1668 |
2.1668 |
1.0958 |
1.0958 |
1.0939 |
| H6 |
1.0929 |
2.0221 |
3.2656 |
4.4055 |
5.7443 |
| 1.7836 |
1.7836 |
3.5972 |
3.5972 |
4.5125 |
4.5125 |
5.9941 |
5.9941 |
6.5741 |
| H7 |
1.1023 |
2.0845 |
2.6444 |
4.0359 |
5.0758 |
1.7836 |
| 1.7827 |
2.4284 |
3.0097 |
4.5435 |
4.1846 |
5.0272 |
5.3315 |
6.0388 |
| H8 |
1.1023 |
2.0845 |
2.6444 |
4.0359 |
5.0758 |
1.7836 |
1.7827 |
| 3.0097 |
2.4284 |
4.1846 |
4.5435 |
5.3315 |
5.0272 |
6.0388 |
| H9 |
2.6096 |
2.0730 |
1.1054 |
2.1655 |
2.7793 |
3.5972 |
2.4284 |
3.0097 |
| 1.7733 |
3.0601 |
2.4997 |
2.6023 |
3.1475 |
3.7830 |
| H10 |
2.6096 |
2.0730 |
1.1054 |
2.1655 |
2.7793 |
3.5972 |
3.0097 |
2.4284 |
1.7733 |
| 2.4997 |
3.0601 |
3.1475 |
2.6023 |
3.7830 |
| H11 |
3.9217 |
2.6008 |
2.1353 |
1.0963 |
2.1668 |
4.5125 |
4.5435 |
4.1846 |
3.0601 |
2.4997 |
| 1.7572 |
3.0856 |
2.5327 |
2.5114 |
| H12 |
3.9217 |
2.6008 |
2.1353 |
1.0963 |
2.1668 |
4.5125 |
4.1846 |
4.5435 |
2.4997 |
3.0601 |
1.7572 |
| 2.5327 |
3.0856 |
2.5114 |
| H13 |
5.0611 |
4.0945 |
2.8065 |
2.1802 |
1.0958 |
5.9941 |
5.0272 |
5.3315 |
2.6023 |
3.1475 |
3.0856 |
2.5327 |
| 1.7680 |
1.7662 |
| H14 |
5.0611 |
4.0945 |
2.8065 |
2.1802 |
1.0958 |
5.9941 |
5.3315 |
5.0272 |
3.1475 |
2.6023 |
2.5327 |
3.0856 |
1.7680 |
| 1.7662 |
| H15 |
5.7812 |
4.5527 |
3.4832 |
2.1744 |
1.0939 |
6.5741 |
6.0388 |
6.0388 |
3.7830 |
3.7830 |
2.5114 |
2.5114 |
1.7662 |
1.7662 |
|
Maximum atom distance is 6.5741Å
between atoms H6 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.524 |
|
O2 |
C3 |
C4 |
108.888 |
|
C3 |
C4 |
C5 |
112.541 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
107.506 |
|
O2 |
C1 |
H7 |
111.981 |
|
O2 |
C1 |
H8 |
111.981 |
|
O2 |
C3 |
H9 |
110.412 |
|
O2 |
C3 |
H10 |
110.412 |
|
C3 |
C4 |
H11 |
108.406 |
|
C3 |
C4 |
H12 |
108.406 |
|
C4 |
C3 |
H9 |
110.231 |
|
C4 |
C3 |
H10 |
110.231 |
|
C4 |
C5 |
H13 |
111.461 |
|
C4 |
C5 |
H14 |
111.461 |
|
C4 |
C5 |
H15 |
111.114 |
|
C5 |
C4 |
H11 |
110.370 |
|
C5 |
C4 |
H12 |
110.370 |
|
H6 |
C1 |
H7 |
108.679 |
|
H6 |
C1 |
H8 |
108.679 |
|
H7 |
C1 |
H8 |
107.925 |
|
H9 |
C3 |
H10 |
106.657 |
|
H11 |
C4 |
H12 |
106.536 |
|
H13 |
C5 |
H14 |
107.552 |
|
H13 |
C5 |
H15 |
107.524 |
|
H14 |
C5 |
H15 |
107.524 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.