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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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.
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.