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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

MP2=FULL/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1160   0.1122 -0.0292 0.0000
C2 0.0239 1.2299 0.9250   0.8892 -0.2558 1.2299
C3 -0.0239 -1.2299 0.9250   0.9013 -0.2095 -1.2299
C4 0.0000 2.4157 -0.0442   -0.0428 0.0111 2.4157
C5 0.0000 -2.4157 -0.0442   -0.0428 0.0111 -2.4157
C6 -1.2835 2.4637 -0.9008   -0.5490 1.4688 2.4637
C7 1.2835 -2.4637 -0.9008   -1.1947 -1.0157 -2.4637
H8 -0.8552 1.2501 1.5948   1.7587 0.4266 1.2501
H9 0.9337 1.2428 1.5508   1.2661 -1.2937 1.2428
H10 0.8552 -1.2501 1.5948   1.3285 -1.2289 -1.2501
H11 -0.9337 -1.2428 1.5508   1.7358 0.5136 -1.2428
H12 0.8840 2.3447 -0.6950   -0.8949 -0.6808 2.3447
H13 0.1011 3.3439 0.5423   0.4995 -0.2342 3.3439
H14 -0.8840 -2.3447 -0.6950   -0.4503 1.0303 -2.3447
H15 -0.1011 -3.3439 0.5423   0.5503 -0.0386 -3.3439
H16 -1.2631 3.3186 -1.5908   -1.2220 1.6226 3.3186
H17 -1.3798 1.5409 -1.4843   -1.0896 1.7088 1.5409
H18 -2.1737 2.5629 -0.2618   0.2933 2.1697 2.5629
H19 1.2631 -3.3186 -1.5908   -1.8573 -0.8224 -3.3186
H20 1.3798 -1.5409 -1.4843   -1.7836 -0.9621 -1.5409
H21 2.1737 -2.5629 -0.2618   -0.8001 -2.0380 -2.5629
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 1.4723 1.4723 2.4210 2.4210 2.9582 2.9582 2.1169 2.1154 2.1169 2.1154 2.6337 3.3724 2.6337 3.3724 3.9397 2.6152 3.3817 3.9397 2.6152 3.3817
C2 1.4723 2.4602 1.5317 3.7723 2.5623 4.3085 1.1055 1.1043 2.7000 2.7245 2.1463 2.1497 4.0281 4.5914 3.5140 2.8057 2.8311 5.3435 3.9141 4.5183
C3 1.4723 2.4602 3.7723 1.5317 4.3085 2.5623 2.7000 2.7245 1.1055 1.1043 4.0281 4.5914 2.1463 2.1497 5.3435 3.9141 4.5183 3.5140 2.8057 2.8311
C4 2.4210 1.5317 3.7723 4.8314 1.5439 5.1176 2.1855 2.1889 4.1056 4.0988 1.1000 1.1026 4.8853 5.7902 2.1915 2.1779 2.1895 6.0720 4.4309 5.4368
C5 2.4210 3.7723 1.5317 4.8314 5.1176 1.5439 4.1056 4.0988 2.1855 2.1889 4.8853 5.7902 1.1000 1.1026 6.0720 4.4309 5.4368 2.1915 2.1779 2.1895
C6 2.9582 2.5623 4.3085 1.5439 5.1176 5.5560 2.8079 3.5238 4.9594 4.4577 2.1805 2.1850 4.8294 6.0999 1.0987 1.0961 1.1003 6.3558 4.8447 6.1342
C7 2.9582 4.3085 2.5623 5.1176 1.5439 5.5560 4.9594 4.4577 2.8079 3.5238 4.8294 6.0999 2.1805 2.1850 6.3558 4.8447 6.1342 1.0987 1.0961 1.1003
H8 2.1169 1.1055 2.7000 2.1855 4.1056 2.8079 4.9594 1.7895 3.0293 2.4945 3.0767 2.5310 4.2623 4.7730 3.8201 3.1370 2.6285 5.9589 4.7187 5.2116
H9 2.1154 1.1043 2.7245 2.1889 4.0988 3.5238 4.4577 1.7895 2.4945 3.1089 2.5020 2.4748 4.6062 4.8088 4.3594 3.8279 3.8320 5.5483 4.1424 4.3939
H10 2.1169 2.7000 1.1055 4.1056 2.1855 4.9594 2.8079 3.0293 2.4945 1.7895 4.2623 4.7730 3.0767 2.5310 5.9589 4.7187 5.2116 3.8201 3.1370 2.6285
H11 2.1154 2.7245 1.1043 4.0988 2.1889 4.4577 3.5238 2.4945 3.1089 1.7895 4.6062 4.8088 2.5020 2.4748 5.5483 4.1424 4.3939 4.3594 3.8279 3.8320
H12 2.6337 2.1463 4.0281 1.1000 4.8853 2.1805 4.8294 3.0767 2.5020 4.2623 4.6062 1.7726 5.0116 5.9043 2.5221 2.5286 3.0959 5.7462 3.9958 5.0927
H13 3.3724 2.1497 4.5914 1.1026 5.7902 2.1850 6.0999 2.5310 2.4748 4.7730 4.8088 1.7726 5.9043 6.6908 2.5322 3.0905 2.5359 7.0914 5.4409 6.3113
H14 2.6337 4.0281 2.1463 4.8853 1.1000 4.8294 2.1805 4.2623 4.6062 3.0767 2.5020 5.0116 5.9043 1.7726 5.7462 3.9958 5.0927 2.5221 2.5286 3.0959
H15 3.3724 4.5914 2.1497 5.7902 1.1026 6.0999 2.1850 4.7730 4.8088 2.5310 2.4748 5.9043 6.6908 1.7726 7.0914 5.4409 6.3113 2.5322 3.0905 2.5359
H16 3.9397 3.5140 5.3435 2.1915 6.0720 1.0987 6.3558 3.8201 4.3594 5.9589 5.5483 2.5221 2.5322 5.7462 7.0914 1.7847 1.7794 7.1016 5.5327 6.9404
H17 2.6152 2.8057 3.9141 2.1779 4.4309 1.0961 4.8447 3.1370 3.8279 4.7187 4.1424 2.5286 3.0905 3.9958 5.4409 1.7847 1.7803 5.5327 4.1367 5.5644
H18 3.3817 2.8311 4.5183 2.1895 5.4368 1.1003 6.1342 2.6285 3.8320 5.2116 4.3939 3.0959 2.5359 5.0927 6.3113 1.7794 1.7803 6.9404 5.5644 6.7212
H19 3.9397 5.3435 3.5140 6.0720 2.1915 6.3558 1.0987 5.9589 5.5483 3.8201 4.3594 5.7462 7.0914 2.5221 2.5322 7.1016 5.5327 6.9404 1.7847 1.7794
H20 2.6152 3.9141 2.8057 4.4309 2.1779 4.8447 1.0961 4.7187 4.1424 3.1370 3.8279 3.9958 5.4409 2.5286 3.0905 5.5327 4.1367 5.5644 1.7847 1.7803
H21 3.3817 4.5183 2.8311 5.4368 2.1895 6.1342 1.1003 5.2116 4.3939 2.6285 3.8320 5.0927 6.3113 3.0959 2.5359 6.9404 5.5644 6.7212 1.7794 1.7803
Maximum atom distance is 7.1016Å 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 107.384 O1 C3 C5 107.384
C2 O1 C3 113.335 C2 C4 C6 112.839
C3 C5 C7 112.839
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 109.595 O1 C2 H9 109.546
O1 C3 H10 109.595 O1 C3 H11 109.546
C2 C4 H12 108.168 C2 C4 H13 108.282
C3 C5 H14 108.168 C3 C5 H15 108.282
C4 C2 H8 110.903 C4 C2 H9 111.245
C4 C6 H16 110.930 C4 C6 H17 110.013
C4 C6 H18 110.682 C5 C3 H10 110.903
C5 C3 H11 111.245 C5 C7 H19 110.930
C5 C7 H20 110.013 C5 C7 H21 110.682
C6 C4 H12 109.989 C6 C4 H13 110.193
C7 C5 H14 109.989 C7 C5 H15 110.193
H8 C2 H9 108.156 H10 C3 H11 108.156
H12 C4 H13 107.182 H14 C5 H15 107.182
H16 C6 H17 108.806 H16 C6 H18 108.034
H17 C6 H18 108.300 H19 C7 H20 108.806
H19 C7 H21 108.034 H20 C7 H21 108.300

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