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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

B97D3/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.0965   0.0933 -0.0244 -0.0000
C2 0.0191 1.1864 0.8848   0.8511 -0.2426 1.1864
C3 -0.0191 -1.1864 0.8848   0.8608 -0.2056 -1.1864
C4 0.0000 2.4007 -0.0336   -0.0325 0.0085 2.4007
C5 0.0000 -2.4007 -0.0336   -0.0325 0.0085 -2.4007
C6 -1.2771 2.5111 -0.8711   -0.5193 1.4561 2.5111
C7 1.2771 -2.5111 -0.8711   -1.1662 -1.0148 -2.5111
H8 -0.8589 1.2044 1.5578   1.7246 0.4363 1.2044
H9 0.9227 1.1997 1.5207   1.2374 -1.2778 1.1997
H10 0.8589 -1.2044 1.5578   1.2894 -1.2255 -1.2044
H11 -0.9227 -1.1997 1.5207   1.7048 0.5074 -1.1997
H12 0.8794 2.3567 -0.6895   -0.8898 -0.6760 2.3567
H13 0.1181 3.2952 0.5937   0.5444 -0.2646 3.2952
H14 -0.8794 -2.3567 -0.6895   -0.4443 1.0253 -2.3567
H15 -0.1181 -3.2952 0.5937   0.6042 -0.0362 -3.2952
H16 -1.2530 3.3996 -1.5125   -1.1458 1.5952 3.3996
H17 -1.3996 1.6310 -1.5097   -1.1059 1.7363 1.6310
H18 -2.1626 2.5856 -0.2269   0.3283 2.1496 2.5856
H19 1.2530 -3.3996 -1.5125   -1.7805 -0.8290 -3.3996
H20 1.3996 -1.6310 -1.5097   -1.8150 -0.9716 -1.6310
H21 2.1626 -2.5856 -0.2269   -0.7673 -2.0346 -2.5856
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 1.4245 1.4245 2.4042 2.4042 2.9787 2.9787 2.0794 2.0783 2.0794 2.0783 2.6353 3.3346 2.6353 3.3346 3.9644 2.6831 3.3863 3.9644 2.6831 3.3863
C2 1.4245 2.3731 1.5226 3.7028 2.5531 4.2822 1.1064 1.1050 2.6218 2.6429 2.1420 2.1311 3.9798 4.4931 3.5019 2.8185 2.8202 5.3199 3.9468 4.4787
C3 1.4245 2.3731 3.7028 1.5226 4.2822 2.5531 2.6218 2.6429 1.1064 1.1050 3.9798 4.4931 2.1420 2.1311 5.3199 3.9468 4.4787 3.5019 2.8185 2.8202
C4 2.4042 1.5226 3.7028 4.8013 1.5312 5.1438 2.1682 2.1701 4.0332 4.0287 1.0980 1.0989 4.8822 5.7315 2.1806 2.1749 2.1791 6.1156 4.5158 5.4385
C5 2.4042 3.7028 1.5226 4.8013 5.1438 1.5312 4.0332 4.0287 2.1682 2.1701 4.8822 5.7315 1.0980 1.0989 6.1156 4.5158 5.4385 2.1806 2.1749 2.1791
C6 2.9787 2.5531 4.2822 1.5312 5.1438 5.6344 2.7896 3.5042 4.9262 4.4291 2.1696 2.1695 4.8874 6.0994 1.0961 1.0942 1.0976 6.4614 4.9729 6.1825
C7 2.9787 4.2822 2.5531 5.1438 1.5312 5.6344 4.9262 4.4291 2.7896 3.5042 4.8874 6.0994 2.1696 2.1695 6.4614 4.9729 6.1825 1.0961 1.0942 1.0976
H8 2.0794 1.1064 2.6218 2.1682 4.0332 2.7896 4.9262 1.7820 2.9586 2.4053 3.0659 2.5011 4.2109 4.6610 3.7949 3.1438 2.6063 5.9232 4.7487 5.1652
H9 2.0783 1.1050 2.6429 2.1701 4.0287 3.5042 4.4291 1.7820 2.4053 3.0270 2.4951 2.4285 4.5586 4.7061 4.3328 3.8422 3.8071 5.5194 4.1742 4.3498
H10 2.0794 2.6218 1.1064 4.0332 2.1682 4.9262 2.7896 2.9586 2.4053 1.7820 4.2109 4.6610 3.0659 2.5011 5.9232 4.7487 5.1652 3.7949 3.1438 2.6063
H11 2.0783 2.6429 1.1050 4.0287 2.1701 4.4291 3.5042 2.4053 3.0270 1.7820 4.5586 4.7061 2.4951 2.4285 5.5194 4.1742 4.3498 4.3328 3.8422 3.8071
H12 2.6353 2.1420 3.9798 1.0980 4.8822 2.1696 4.8874 3.0659 2.4951 4.2109 4.5586 1.7627 5.0308 5.8809 2.5123 2.5284 3.0855 5.8268 4.1043 5.1270
H13 3.3346 2.1311 4.4931 1.0989 5.7315 2.1695 6.0994 2.5011 2.4285 4.6610 4.7061 1.7627 5.8809 6.5946 2.5153 3.0817 2.5256 7.1095 5.5076 6.2799
H14 2.6353 3.9798 2.1420 4.8822 1.0980 4.8874 2.1696 4.2109 4.5586 3.0659 2.4951 5.0308 5.8809 1.7627 5.8268 4.1043 5.1270 2.5123 2.5284 3.0855
H15 3.3346 4.4931 2.1311 5.7315 1.0989 6.0994 2.1695 4.6610 4.7061 2.5011 2.4285 5.8809 6.5946 1.7627 7.1095 5.5076 6.2799 2.5153 3.0817 2.5256
H16 3.9644 3.5019 5.3199 2.1806 6.1156 1.0961 6.4614 3.7949 4.3328 5.9232 5.5194 2.5123 2.5153 5.8268 7.1095 1.7747 1.7728 7.2463 5.6871 7.0101
H17 2.6831 2.8185 3.9468 2.1749 4.5158 1.0942 4.9729 3.1438 3.8422 4.7487 4.1742 2.5284 3.0817 4.1043 5.5076 1.7747 1.7717 5.6871 4.2984 5.6670
H18 3.3863 2.8202 4.4787 2.1791 5.4385 1.0976 6.1825 2.6063 3.8071 5.1652 4.3498 3.0855 2.5256 5.1270 6.2799 1.7728 1.7717 7.0101 5.6670 6.7416
H19 3.9644 5.3199 3.5019 6.1156 2.1806 6.4614 1.0961 5.9232 5.5194 3.7949 4.3328 5.8268 7.1095 2.5123 2.5153 7.2463 5.6871 7.0101 1.7747 1.7728
H20 2.6831 3.9468 2.8185 4.5158 2.1749 4.9729 1.0942 4.7487 4.1742 3.1438 3.8422 4.1043 5.5076 2.5284 3.0817 5.6871 4.2984 5.6670 1.7747 1.7717
H21 3.3863 4.4787 2.8202 5.4385 2.1791 6.1825 1.0976 5.1652 4.3498 2.6063 3.8071 5.1270 6.2799 3.0855 2.5256 7.0101 5.6670 6.7416 1.7728 1.7717
Maximum atom distance is 7.2463Å 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 109.285 O1 C3 C5 109.285
C2 O1 C3 112.803 C2 C4 C6 113.449
C3 C5 C7 113.449
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 109.847 O1 C2 H9 109.847
O1 C3 H10 109.847 O1 C3 H11 109.847
C2 C4 H12 108.562 C2 C4 H13 107.671
C3 C5 H14 108.562 C3 C5 H15 107.671
C4 C2 H8 110.117 C4 C2 H9 110.350
C4 C6 H16 111.115 C4 C6 H17 110.767
C4 C6 H18 110.901 C5 C3 H10 110.117
C5 C3 H11 110.350 C5 C7 H19 111.115
C5 C7 H20 110.767 C5 C7 H21 110.901
C6 C4 H12 110.125 C6 C4 H13 110.067
C7 C5 H14 110.125 C7 C5 H15 110.067
H8 C2 H9 107.374 H10 C3 H11 107.374
H12 C4 H13 106.716 H14 C5 H15 106.716
H16 C6 H17 108.239 H16 C6 H18 107.829
H17 C6 H18 107.861 H19 C7 H20 108.239
H19 C7 H21 107.829 H20 C7 H21 107.861

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