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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

B3PW91/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1155   0.1116 -0.0295 -0.0000
C2 0.0203 1.1774 0.8924   0.8577 -0.2475 1.1774
C3 -0.0203 -1.1774 0.8924   0.8681 -0.2082 -1.1774
C4 0.0000 2.3823 -0.0335   -0.0324 0.0086 2.3823
C5 0.0000 -2.3823 -0.0335   -0.0324 0.0086 -2.3823
C6 -1.2636 2.4655 -0.8851   -0.5331 1.4477 2.4655
C7 1.2636 -2.4655 -0.8851   -1.1784 -0.9957 -2.4655
H8 -0.8532 1.2029 1.5693   1.7351 0.4242 1.2029
H9 0.9215 1.1987 1.5299   1.2439 -1.2816 1.1987
H10 0.8532 -1.2029 1.5693   1.2994 -1.2256 -1.2029
H11 -0.9215 -1.1987 1.5299   1.7145 0.5003 -1.1987
H12 0.8856 2.3363 -0.6790   -0.8826 -0.6829 2.3363
H13 0.1056 3.2852 0.5812   0.5350 -0.2505 3.2852
H14 -0.8856 -2.3363 -0.6790   -0.4303 1.0296 -2.3363
H15 -0.1056 -3.2852 0.5812   0.5889 -0.0463 -3.2852
H16 -1.2339 3.3294 -1.5565   -1.1898 1.5904 3.3294
H17 -1.3775 1.5640 -1.4925   -1.0913 1.7129 1.5640
H18 -2.1572 2.5611 -0.2575   0.3018 2.1514 2.5611
H19 1.2339 -3.3294 -1.5565   -1.8199 -0.7956 -3.3294
H20 1.3775 -1.5640 -1.4925   -1.7948 -0.9507 -1.5640
H21 2.1572 -2.5611 -0.2575   -0.7998 -2.0199 -2.5611
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 1.4108 1.4108 2.3869 2.3869 2.9456 2.9456 2.0709 2.0705 2.0709 2.0705 2.6217 3.3197 2.6217 3.3197 3.9246 2.6323 3.3692 3.9246 2.6323 3.3692
C2 1.4108 2.3551 1.5197 3.6782 2.5431 4.2398 1.1054 1.1040 2.6110 2.6342 2.1356 2.1324 3.9542 4.4752 3.4930 2.7913 2.8246 5.2707 3.8788 4.4570
C3 1.4108 2.3551 3.6782 1.5197 4.2398 2.5431 2.6110 2.6342 1.1054 1.1040 3.9542 4.4752 2.1356 2.1324 5.2707 3.8788 4.4570 3.4930 2.7913 2.8246
C4 2.3869 1.5197 3.6782 4.7645 1.5261 5.0816 2.1651 2.1666 4.0187 4.0146 1.0968 1.0974 4.8441 5.7017 2.1769 2.1670 2.1761 6.0386 4.4271 5.3982
C5 2.3869 3.6782 1.5197 4.7645 5.0816 1.5261 4.0187 4.0146 2.1651 2.1666 4.8441 5.7017 1.0968 1.0974 6.0386 4.4271 5.3982 2.1769 2.1670 2.1761
C6 2.9456 2.5431 4.2398 1.5261 5.0816 5.5409 2.7905 3.4945 4.8951 4.4018 2.1629 2.1672 4.8210 6.0466 1.0945 1.0930 1.0961 6.3458 4.8561 6.1125
C7 2.9456 4.2398 2.5431 5.0816 1.5261 5.5409 4.8951 4.4018 2.7905 3.4945 4.8210 6.0466 2.1629 2.1672 6.3458 4.8561 6.1125 1.0945 1.0930 1.0961
H8 2.0709 1.1054 2.6110 2.1651 4.0187 2.7905 4.8951 1.7751 2.9495 2.4029 3.0598 2.4963 4.1930 4.6560 3.7996 3.1273 2.6234 5.8879 4.6911 5.1543
H9 2.0705 1.1040 2.6342 2.1666 4.0146 3.4945 4.4018 1.7751 2.4029 3.0240 2.4848 2.4329 4.5432 4.6968 4.3256 3.8150 3.8117 5.4888 4.1202 4.3426
H10 2.0709 2.6110 1.1054 4.0187 2.1651 4.8951 2.7905 2.9495 2.4029 1.7751 4.1930 4.6560 3.0598 2.4963 5.8879 4.6911 5.1543 3.7996 3.1273 2.6234
H11 2.0705 2.6342 1.1040 4.0146 2.1666 4.4018 3.4945 2.4029 3.0240 1.7751 4.5432 4.6968 2.4848 2.4329 5.4888 4.1202 4.3426 4.3256 3.8150 3.8117
H12 2.6217 2.1356 3.9542 1.0968 4.8441 2.1629 4.8210 3.0598 2.4848 4.1930 4.5432 1.7598 4.9969 5.8456 2.4997 2.5258 3.0800 5.7437 4.0145 5.0773
H13 3.3197 2.1324 4.4752 1.0974 5.7017 2.1672 6.0466 2.4963 2.4329 4.6560 4.6968 1.7598 5.8456 6.5737 2.5231 3.0761 2.5195 7.0423 5.4252 6.2523
H14 2.6217 3.9542 2.1356 4.8441 1.0968 4.8210 2.1629 4.1930 4.5432 3.0598 2.4848 4.9969 5.8456 1.7598 5.7437 4.0145 5.0773 2.4997 2.5258 3.0800
H15 3.3197 4.4752 2.1324 5.7017 1.0974 6.0466 2.1672 4.6560 4.6968 2.4963 2.4329 5.8456 6.5737 1.7598 7.0423 5.4252 6.2523 2.5231 3.0761 2.5195
H16 3.9246 3.4930 5.2707 2.1769 6.0386 1.0945 6.3458 3.7996 4.3256 5.8879 5.4888 2.4997 2.5231 5.7437 7.0423 1.7723 1.7692 7.1013 5.5469 6.9198
H17 2.6323 2.7913 3.8788 2.1670 4.4271 1.0930 4.8561 3.1273 3.8150 4.6911 4.1202 2.5258 3.0761 4.0145 5.4252 1.7723 1.7684 5.5469 4.1682 5.5709
H18 3.3692 2.8246 4.4570 2.1761 5.3982 1.0961 6.1125 2.6234 3.8117 5.1543 4.3426 3.0800 2.5195 5.0773 6.2523 1.7692 1.7684 6.9198 5.5709 6.6970
H19 3.9246 5.2707 3.4930 6.0386 2.1769 6.3458 1.0945 5.8879 5.4888 3.7996 4.3256 5.7437 7.0423 2.4997 2.5231 7.1013 5.5469 6.9198 1.7723 1.7692
H20 2.6323 3.8788 2.7913 4.4271 2.1670 4.8561 1.0930 4.6911 4.1202 3.1273 3.8150 4.0145 5.4252 2.5258 3.0761 5.5469 4.1682 5.5709 1.7723 1.7684
H21 3.3692 4.4570 2.8246 5.3982 2.1761 6.1125 1.0961 5.1543 4.3426 2.6234 3.8117 5.0773 6.2523 3.0800 2.5195 6.9198 5.5709 6.6970 1.7692 1.7684
Maximum atom distance is 7.1013Å 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 109.021 O1 C3 C5 109.021
C2 O1 C3 113.164 C2 C4 C6 113.224
C3 C5 C7 113.224
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 110.188 O1 C2 H9 110.236
O1 C3 H10 110.188 O1 C3 H11 110.236
C2 C4 H12 108.332 C2 C4 H13 108.044
C3 C5 H14 108.332 C3 C5 H15 108.044
C4 C2 H8 110.135 C4 C2 H9 110.327
C4 C6 H16 111.277 C4 C6 H17 110.573
C4 C6 H18 111.116 C5 C3 H10 110.135
C5 C3 H11 110.327 C5 C7 H19 111.277
C5 C7 H20 110.573 C5 C7 H21 111.116
C6 C4 H12 110.026 C6 C4 H13 110.327
C7 C5 H14 110.026 C7 C5 H15 110.327
H8 C2 H9 106.920 H10 C3 H11 106.920
H12 C4 H13 106.646 H14 C5 H15 106.646
H16 C6 H17 108.235 H16 C6 H18 107.731
H17 C6 H18 107.770 H19 C7 H20 108.235
H19 C7 H21 107.731 H20 C7 H21 107.770

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