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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

B1B95/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1125   0.1089 -0.0282 -0.0000
C2 0.0265 1.1711 0.8884   0.8534 -0.2484 1.1711
C3 -0.0265 -1.1711 0.8884   0.8667 -0.1972 -1.1711
C4 0.0000 2.3710 -0.0310   -0.0300 0.0078 2.3710
C5 0.0000 -2.3710 -0.0310   -0.0300 0.0078 -2.3710
C6 -1.2571 2.4332 -0.8814   -0.5380 1.4380 2.4332
C7 1.2571 -2.4332 -0.8814   -1.1685 -0.9959 -2.4332
H8 -0.8406 1.1904 1.5663   1.7271 0.4210 1.1904
H9 0.9287 1.1839 1.5161   1.2347 -1.2793 1.1839
H10 0.8406 -1.1904 1.5663   1.3055 -1.2066 -1.1904
H11 -0.9287 -1.1839 1.5161   1.7005 0.5189 -1.1839
H12 0.8848 2.3341 -0.6715   -0.8719 -0.6881 2.3341
H13 0.0934 3.2731 0.5798   0.5378 -0.2358 3.2731
H14 -0.8848 -2.3341 -0.6715   -0.4281 1.0249 -2.3341
H15 -0.0934 -3.2731 0.5798   0.5847 -0.0550 -3.2731
H16 -1.2426 3.2924 -1.5529   -1.1916 1.5924 3.2924
H17 -1.3556 1.5324 -1.4852   -1.0977 1.6848 1.5324
H18 -2.1507 2.5146 -0.2585   0.2891 2.1469 2.5146
H19 1.2426 -3.2924 -1.5529   -1.8149 -0.8135 -3.2924
H20 1.3556 -1.5324 -1.4852   -1.7777 -0.9398 -1.5324
H21 2.1507 -2.5146 -0.2585   -0.7896 -2.0172 -2.5146
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 1.4051 1.4051 2.3753 2.3753 2.9135 2.9135 2.0585 2.0577 2.0585 2.0577 2.6163 3.3076 2.6163 3.3076 3.8933 2.5958 3.3296 3.8933 2.5958 3.3296
C2 1.4051 2.3428 1.5119 3.6596 2.5244 4.1997 1.1008 1.0992 2.5882 2.6177 2.1266 2.1256 3.9433 4.4565 3.4743 2.7703 2.8037 5.2309 3.8353 4.4059
C3 1.4051 2.3428 3.6596 1.5119 4.1997 2.5244 2.5882 2.6177 1.1008 1.0992 3.9433 4.4565 2.1266 2.1256 5.2309 3.8353 4.4059 3.4743 2.7703 2.8037
C4 2.3753 1.5119 3.6596 4.7419 1.5190 5.0382 2.1569 2.1599 3.9927 3.9866 1.0929 1.0935 4.8302 5.6778 2.1701 2.1577 2.1675 5.9945 4.3805 5.3429
C5 2.3753 3.6596 1.5119 4.7419 5.0382 1.5190 3.9927 3.9866 2.1569 2.1599 4.8302 5.6778 1.0929 1.0935 5.9945 4.3805 5.3429 2.1701 2.1577 2.1675
C6 2.9135 2.5244 4.1997 1.5190 5.0382 5.4775 2.7766 3.4766 4.8500 4.3519 2.1544 2.1597 4.7864 6.0043 1.0906 1.0889 1.0923 6.2835 4.7872 6.0400
C7 2.9135 4.1997 2.5244 5.0382 1.5190 5.4775 4.8500 4.3519 2.7766 3.4766 4.7864 6.0043 2.1544 2.1597 6.2835 4.7872 6.0400 1.0906 1.0889 1.0923
H8 2.0585 1.1008 2.5882 2.1569 3.9927 2.7766 4.8500 1.7701 2.9146 2.3764 3.0484 2.4867 4.1751 4.6319 3.7828 3.1135 2.6077 5.8451 4.6421 5.0995
H9 2.0577 1.0992 2.6177 2.1599 3.9866 3.4766 4.3519 1.7701 2.3764 3.0094 2.4719 2.4371 4.5222 4.6676 4.3104 3.7878 3.7952 5.4364 4.0704 4.2803
H10 2.0585 2.5882 1.1008 3.9927 2.1569 4.8500 2.7766 2.9146 2.3764 1.7701 4.1751 4.6319 3.0484 2.4867 5.8451 4.6421 5.0995 3.7828 3.1135 2.6077
H11 2.0577 2.6177 1.0992 3.9866 2.1599 4.3519 3.4766 2.3764 3.0094 1.7701 4.5222 4.6676 2.4719 2.4371 5.4364 4.0704 4.2803 4.3104 3.7878 3.7952
H12 2.6163 2.1266 3.9433 1.0929 4.8302 2.1544 4.7864 3.0484 2.4719 4.1751 4.5222 1.7532 4.9923 5.8278 2.4942 2.5148 3.0688 5.7063 3.9791 5.0282
H13 3.3076 2.1256 4.4565 1.0935 5.6778 2.1597 6.0043 2.4867 2.4371 4.6319 4.6676 1.7532 5.8278 6.5489 2.5167 3.0649 2.5128 6.9982 5.3805 6.1994
H14 2.6163 3.9433 2.1266 4.8302 1.0929 4.7864 2.1544 4.1751 4.5222 3.0484 2.4719 4.9923 5.8278 1.7532 5.7063 3.9791 5.0282 2.4942 2.5148 3.0688
H15 3.3076 4.4565 2.1256 5.6778 1.0935 6.0043 2.1597 4.6319 4.6676 2.4867 2.4371 5.8278 6.5489 1.7532 6.9982 5.3805 6.1994 2.5167 3.0649 2.5128
H16 3.8933 3.4743 5.2309 2.1701 5.9945 1.0906 6.2835 3.7828 4.3104 5.8451 5.4364 2.4942 2.5167 5.7063 6.9982 1.7649 1.7621 7.0382 5.4803 6.8492
H17 2.5958 2.7703 3.8353 2.1577 4.3805 1.0889 4.7872 3.1135 3.7878 4.6421 4.0704 2.5148 3.0649 3.9791 5.3805 1.7649 1.7611 5.4803 4.0919 5.4934
H18 3.3296 2.8037 4.4059 2.1675 5.3429 1.0923 6.0400 2.6077 3.7952 5.0995 4.2803 3.0688 2.5128 5.0282 6.1994 1.7621 1.7611 6.8492 5.4934 6.6178
H19 3.8933 5.2309 3.4743 5.9945 2.1701 6.2835 1.0906 5.8451 5.4364 3.7828 4.3104 5.7063 6.9982 2.4942 2.5167 7.0382 5.4803 6.8492 1.7649 1.7621
H20 2.5958 3.8353 2.7703 4.3805 2.1577 4.7872 1.0889 4.6421 4.0704 3.1135 3.7878 3.9791 5.3805 2.5148 3.0649 5.4803 4.0919 5.4934 1.7649 1.7611
H21 3.3296 4.4059 2.8037 5.3429 2.1675 6.0400 1.0923 5.0995 4.2803 2.6077 3.7952 5.0282 6.1994 3.0688 2.5128 6.8492 5.4934 6.6178 1.7621 1.7611
Maximum atom distance is 7.0382Å 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 108.982 O1 C3 C5 108.982
C2 O1 C3 112.956 C2 C4 C6 112.797
C3 C5 C7 112.797
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 109.868 O1 C2 H9 109.907
O1 C3 H10 109.868 O1 C3 H11 109.907
C2 C4 H12 108.386 C2 C4 H13 108.275
C3 C5 H14 108.386 C3 C5 H15 108.275
C4 C2 H8 110.293 C4 C2 H9 110.635
C4 C6 H16 111.469 C4 C6 H17 110.573
C4 C6 H18 111.154 C5 C3 H10 110.293
C5 C3 H11 110.635 C5 C7 H19 111.469
C5 C7 H20 110.573 C5 C7 H21 111.154
C6 C4 H12 110.079 C6 C4 H13 110.463
C7 C5 H14 110.079 C7 C5 H15 110.463
H8 C2 H9 107.142 H10 C3 H11 107.142
H12 C4 H13 106.621 H14 C5 H15 106.621
H16 C6 H17 108.152 H16 C6 H18 107.655
H17 C6 H18 107.685 H19 C7 H20 108.152
H19 C7 H21 107.655 H20 C7 H21 107.685

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