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Geometry for C3H7OC3H7 (di-n-propyl ether) 1A C2

1910171554
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 INChIKey=POLCUAVZOMRGSN-UHFFFAOYSA-N

PBEPBE/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.0955   0.0924 -0.0241 0.0000
C2 0.0147 1.1831 0.8846   0.8523 -0.2373 1.1831
C3 -0.0147 -1.1831 0.8846   0.8597 -0.2088 -1.1831
C4 0.0000 2.3971 -0.0324   -0.0314 0.0082 2.3971
C5 0.0000 -2.3971 -0.0324   -0.0314 0.0082 -2.3971
C6 -1.2734 2.5096 -0.8715   -0.5222 1.4520 2.5096
C7 1.2734 -2.5096 -0.8715   -1.1644 -1.0125 -2.5096
H8 -0.8690 1.1987 1.5570   1.7258 0.4483 1.1987
H9 0.9167 1.1954 1.5293   1.2488 -1.2727 1.1954
H10 0.8690 -1.1987 1.5570   1.2876 -1.2336 -1.1987
H11 -0.9167 -1.1954 1.5293   1.7111 0.5014 -1.1954
H12 0.8832 2.3478 -0.6887   -0.8892 -0.6810 2.3478
H13 0.1241 3.2946 0.5945   0.5440 -0.2700 3.2946
H14 -0.8832 -2.3478 -0.6887   -0.4438 1.0283 -2.3478
H15 -0.1241 -3.2946 0.5945   0.6066 -0.0298 -3.2946
H16 -1.2418 3.3890 -1.5294   -1.1668 1.5873 3.3890
H17 -1.4061 1.6187 -1.4989   -1.0959 1.7386 1.6187
H18 -2.1625 2.6034 -0.2297   0.3230 2.1505 2.6034
H19 1.2418 -3.3890 -1.5294   -1.7931 -0.8160 -3.3890
H20 1.4061 -1.6187 -1.4989   -1.8050 -0.9827 -1.6187
H21 2.1625 -2.6034 -0.2297   -0.7675 -2.0347 -2.6034
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21
O1 1.4221 1.4221 2.4005 2.4005 2.9757 2.9757 2.0804 2.0797 2.0804 2.0797 2.6281 3.3345 2.6281 3.3345 3.9582 2.6720 3.3999 3.9582 2.6720 3.3999
C2 1.4221 2.3663 1.5215 3.6958 2.5500 4.2783 1.1106 1.1088 2.6182 2.6345 2.1415 2.1341 3.9684 4.4892 3.5031 2.8088 2.8282 5.3138 3.9328 4.4935
C3 1.4221 2.3663 3.6958 1.5215 4.2783 2.5500 2.6182 2.6345 1.1106 1.1088 3.9684 4.4892 2.1415 2.1341 5.3138 3.9328 4.4935 3.5031 2.8088 2.8282
C4 2.4005 1.5215 3.6958 4.7942 1.5291 5.1382 2.1721 2.1734 4.0263 4.0232 1.1014 1.1018 4.8708 5.7275 2.1833 2.1757 2.1812 6.1042 4.5005 5.4516
C5 2.4005 3.6958 1.5215 4.7942 5.1382 1.5291 4.0263 4.0232 2.1721 2.1734 4.8708 5.7275 1.1014 1.1018 6.1042 4.5005 5.4516 2.1833 2.1757 2.1812
C6 2.9757 2.5500 4.2783 1.5291 5.1382 5.6283 2.7892 3.5053 4.9233 4.4292 2.1704 2.1722 4.8764 6.0957 1.0987 1.0977 1.1005 6.4461 4.9614 6.1935
C7 2.9757 4.2783 2.5500 5.1382 1.5291 5.6283 4.9233 4.4292 2.7892 3.5053 4.8764 6.0957 2.1704 2.1722 6.4461 4.9614 6.1935 1.0987 1.0977 1.1005
H8 2.0804 1.1106 2.6182 2.1721 4.0263 2.7892 4.9233 1.7859 2.9611 2.3947 3.0715 2.5111 4.1977 4.6552 3.8029 3.1310 2.6150 5.9184 4.7384 5.1805
H9 2.0797 1.1088 2.6345 2.1734 4.0232 3.5053 4.4292 1.7859 2.3947 3.0128 2.4998 2.4308 4.5512 4.7029 4.3389 3.8398 3.8154 5.5207 4.1628 4.3677
H10 2.0804 2.6182 1.1106 4.0263 2.1721 4.9233 2.7892 2.9611 2.3947 1.7859 4.1977 4.6552 3.0715 2.5111 5.9184 4.7384 5.1805 3.8029 3.1310 2.6150
H11 2.0797 2.6345 1.1088 4.0232 2.1734 4.4292 3.5053 2.3947 3.0128 1.7859 4.5512 4.7029 2.4998 2.4308 5.5207 4.1628 4.3677 4.3389 3.8398 3.8154
H12 2.6281 2.1415 3.9684 1.1014 4.8708 2.1704 4.8764 3.0715 2.4998 4.1977 4.5512 1.7662 5.0168 5.8734 2.5112 2.5355 3.0907 5.8091 4.0820 5.1343
H13 3.3345 2.1341 4.4892 1.1018 5.7275 2.1722 6.0957 2.5111 2.4308 4.6552 4.7029 1.7662 5.8734 6.5938 2.5269 3.0874 2.5269 7.1014 5.4924 6.2944
H14 2.6281 3.9684 2.1415 4.8708 1.1014 4.8764 2.1704 4.1977 4.5512 3.0715 2.4998 5.0168 5.8734 1.7662 5.8091 4.0820 5.1343 2.5112 2.5355 3.0907
H15 3.3345 4.4892 2.1341 5.7275 1.1018 6.0957 2.1722 4.6552 4.7029 2.5111 2.4308 5.8734 6.5938 1.7662 7.1014 5.4924 6.2944 2.5269 3.0874 2.5269
H16 3.9582 3.5031 5.3138 2.1833 6.1042 1.0987 6.4461 3.8029 4.3389 5.9184 5.5207 2.5112 2.5269 5.8091 7.1014 1.7781 1.7760 7.2186 5.6647 7.0133
H17 2.6720 2.8088 3.9328 2.1757 4.5005 1.0977 4.9614 3.1310 3.8398 4.7384 4.1628 2.5355 3.0874 4.0820 5.4924 1.7781 1.7755 5.6647 4.2883 5.6720
H18 3.3999 2.8282 4.4935 2.1812 5.4516 1.1005 6.1935 2.6150 3.8154 5.1805 4.3677 3.0907 2.5269 5.1343 6.2944 1.7760 1.7755 7.0133 5.6720 6.7687
H19 3.9582 5.3138 3.5031 6.1042 2.1833 6.4461 1.0987 5.9184 5.5207 3.8029 4.3389 5.8091 7.1014 2.5112 2.5269 7.2186 5.6647 7.0133 1.7781 1.7760
H20 2.6720 3.9328 2.8088 4.5005 2.1757 4.9614 1.0977 4.7384 4.1628 3.1310 3.8398 4.0820 5.4924 2.5355 3.0874 5.6647 4.2883 5.6720 1.7781 1.7755
H21 3.3999 4.4935 2.8282 5.4516 2.1812 6.1935 1.1005 5.1805 4.3677 2.6150 3.8154 5.1343 6.2944 3.0907 2.5269 7.0133 5.6720 6.7687 1.7760 1.7755
Maximum atom distance is 7.2186Å between atoms H16 and H19.
picture of di-n-propyl ether
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C4 109.227 O1 C3 C5 109.227
C2 O1 C3 112.602 C2 C4 C6 113.416
C3 C5 C7 113.416
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 109.841 O1 C2 H9 109.895
O1 C3 H10 109.841 O1 C3 H11 109.895
C2 C4 H12 108.397 C2 C4 H13 107.814
C3 C5 H14 108.397 C3 C5 H15 107.814
C4 C2 H8 110.247 C4 C2 H9 110.453
C4 C6 H16 111.310 C4 C6 H17 110.769
C4 C6 H18 111.039 C5 C3 H10 110.247
C5 C3 H11 110.453 C5 C7 H19 111.310
C5 C7 H20 110.769 C5 C7 H21 111.039
C6 C4 H12 110.128 C6 C4 H13 110.250
C7 C5 H14 110.128 C7 C5 H15 110.250
H8 C2 H9 107.158 H10 C3 H11 107.158
H12 C4 H13 106.574 H14 C5 H15 106.574
H16 C6 H17 108.109 H16 C6 H18 107.714
H17 C6 H18 107.751 H19 C7 H20 108.109
H19 C7 H21 107.714 H20 C7 H21 107.751

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.