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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.
picture of Methyl propyl ether
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.