return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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
Maximum atom distance is 6.6018Å 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 112.172 O2 C3 C4 109.093
C3 C4 C5 112.018
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.