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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
QCISD/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1115 |
|
0.1080 |
-0.0280 |
0.0000 |
| C2 |
0.0278 |
1.1716 |
0.8948 |
|
0.8593 |
-0.2513 |
1.1716 |
| C3 |
-0.0278 |
-1.1716 |
0.8948 |
|
0.8732 |
-0.1975 |
-1.1716 |
| C4 |
0.0000 |
2.3709 |
-0.0394 |
|
-0.0382 |
0.0099 |
2.3709 |
| C5 |
0.0000 |
-2.3709 |
-0.0394 |
|
-0.0382 |
0.0099 |
-2.3709 |
| C6 |
-1.2776 |
2.4209 |
-0.8790 |
|
-0.5305 |
1.4572 |
2.4209 |
| C7 |
1.2776 |
-2.4209 |
-0.8790 |
|
-1.1713 |
-1.0163 |
-2.4209 |
| H8 |
-0.8411 |
1.1961 |
1.5719 |
|
1.7326 |
0.4200 |
1.1961 |
| H9 |
0.9324 |
1.1880 |
1.5214 |
|
1.2390 |
-1.2841 |
1.1880 |
| H10 |
0.8411 |
-1.1961 |
1.5719 |
|
1.3107 |
-1.2084 |
-1.1961 |
| H11 |
-0.9324 |
-1.1880 |
1.5214 |
|
1.7066 |
0.5210 |
-1.1880 |
| H12 |
0.8774 |
2.3205 |
-0.6918 |
|
-0.8897 |
-0.6758 |
2.3205 |
| H13 |
0.0976 |
3.2810 |
0.5618 |
|
0.5193 |
-0.2354 |
3.2810 |
| H14 |
-0.8774 |
-2.3205 |
-0.6918 |
|
-0.4496 |
1.0228 |
-2.3205 |
| H15 |
-0.0976 |
-3.2810 |
0.5618 |
|
0.5683 |
-0.0464 |
-3.2810 |
| H16 |
-1.2722 |
3.2774 |
-1.5573 |
|
-1.1885 |
1.6221 |
3.2774 |
| H17 |
-1.3782 |
1.5107 |
-1.4721 |
|
-1.0794 |
1.7034 |
1.5107 |
| H18 |
-2.1607 |
2.5051 |
-0.2385 |
|
0.3110 |
2.1514 |
2.5051 |
| H19 |
1.2722 |
-3.2774 |
-1.5573 |
|
-1.8266 |
-0.8409 |
-3.2774 |
| H20 |
1.3782 |
-1.5107 |
-1.4721 |
|
-1.7707 |
-0.9650 |
-1.5107 |
| H21 |
2.1607 |
-2.5051 |
-0.2385 |
|
-0.7727 |
-2.0318 |
-2.5051 |
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 |
|
1.4096 |
1.4096 |
2.3757 |
2.3757 |
2.9111 |
2.9111 |
2.0665 |
2.0660 |
2.0665 |
2.0660 |
2.6076 |
3.3132 |
2.6076 |
3.3132 |
3.8916 |
2.5864 |
3.3267 |
3.8916 |
2.5864 |
3.3267 |
| C2 |
1.4096 |
| 2.3439 |
1.5205 |
3.6637 |
2.5321 |
4.1970 |
1.1018 |
1.1005 |
2.5934 |
2.6234 |
2.1352 |
2.1367 |
3.9409 |
4.4668 |
3.4839 |
2.7739 |
2.8022 |
5.2302 |
3.8237 |
4.3991 |
| C3 |
1.4096 |
2.3439 |
| 3.6637 |
1.5205 |
4.1970 |
2.5321 |
2.5934 |
2.6234 |
1.1018 |
1.1005 |
3.9409 |
4.4668 |
2.1352 |
2.1367 |
5.2302 |
3.8237 |
4.3991 |
3.4839 |
2.7739 |
2.8022 |
| C4 |
2.3757 |
1.5205 |
3.6637 |
| 4.7418 |
1.5296 |
5.0298 |
2.1642 |
2.1690 |
4.0034 |
3.9964 |
1.0945 |
1.0951 |
4.8171 |
5.6846 |
2.1781 |
2.1661 |
2.1740 |
5.9854 |
4.3611 |
5.3370 |
| C5 |
2.3757 |
3.6637 |
1.5205 |
4.7418 |
| 5.0298 |
1.5296 |
4.0034 |
3.9964 |
2.1642 |
2.1690 |
4.8171 |
5.6846 |
1.0945 |
1.0951 |
5.9854 |
4.3611 |
5.3370 |
2.1781 |
2.1661 |
2.1740 |
| C6 |
2.9111 |
2.5321 |
4.1970 |
1.5296 |
5.0298 |
| 5.4747 |
2.7744 |
3.4880 |
4.8558 |
4.3480 |
2.1654 |
2.1695 |
4.7619 |
5.9983 |
1.0925 |
1.0911 |
1.0942 |
6.2795 |
4.7815 |
6.0414 |
| C7 |
2.9111 |
4.1970 |
2.5321 |
5.0298 |
1.5296 |
5.4747 |
| 4.8558 |
4.3480 |
2.7744 |
3.4880 |
4.7619 |
5.9983 |
2.1654 |
2.1695 |
6.2795 |
4.7815 |
6.0414 |
1.0925 |
1.0911 |
1.0942 |
| H8 |
2.0665 |
1.1018 |
2.5934 |
2.1642 |
4.0034 |
2.7744 |
4.8558 |
| 1.7742 |
2.9244 |
2.3864 |
3.0563 |
2.4996 |
4.1823 |
4.6494 |
3.7828 |
3.1070 |
2.5947 |
5.8540 |
4.6387 |
5.0978 |
| H9 |
2.0660 |
1.1005 |
2.6234 |
2.1690 |
3.9964 |
3.4880 |
4.3480 |
1.7742 |
| 2.3864 |
3.0203 |
2.4867 |
2.4492 |
4.5257 |
4.6854 |
4.3248 |
3.7953 |
3.7946 |
5.4345 |
4.0550 |
4.2714 |
| H10 |
2.0665 |
2.5934 |
1.1018 |
4.0034 |
2.1642 |
4.8558 |
2.7744 |
2.9244 |
2.3864 |
| 1.7742 |
4.1823 |
4.6494 |
3.0563 |
2.4996 |
5.8540 |
4.6387 |
5.0978 |
3.7828 |
3.1070 |
2.5947 |
| H11 |
2.0660 |
2.6234 |
1.1005 |
3.9964 |
2.1690 |
4.3480 |
3.4880 |
2.3864 |
3.0203 |
1.7742 |
| 4.5257 |
4.6854 |
2.4867 |
2.4492 |
5.4345 |
4.0550 |
4.2714 |
4.3248 |
3.7953 |
3.7946 |
| H12 |
2.6076 |
2.1352 |
3.9409 |
1.0945 |
4.8171 |
2.1654 |
4.7619 |
3.0563 |
2.4867 |
4.1823 |
4.5257 |
| 1.7612 |
4.9616 |
5.8222 |
2.5071 |
2.5204 |
3.0772 |
5.6781 |
3.9418 |
5.0139 |
| H13 |
3.3132 |
2.1367 |
4.4668 |
1.0951 |
5.6846 |
2.1695 |
5.9983 |
2.4996 |
2.4492 |
4.6494 |
4.6854 |
1.7612 |
| 5.8222 |
6.5649 |
2.5233 |
3.0739 |
2.5184 |
6.9916 |
5.3607 |
6.1948 |
| H14 |
2.6076 |
3.9409 |
2.1352 |
4.8171 |
1.0945 |
4.7619 |
2.1654 |
4.1823 |
4.5257 |
3.0563 |
2.4867 |
4.9616 |
5.8222 |
| 1.7612 |
5.6781 |
3.9418 |
5.0139 |
2.5071 |
2.5204 |
3.0772 |
| H15 |
3.3132 |
4.4668 |
2.1367 |
5.6846 |
1.0951 |
5.9983 |
2.1695 |
4.6494 |
4.6854 |
2.4996 |
2.4492 |
5.8222 |
6.5649 |
1.7612 |
| 6.9916 |
5.3607 |
6.1948 |
2.5233 |
3.0739 |
2.5184 |
| H16 |
3.8916 |
3.4839 |
5.2302 |
2.1781 |
5.9854 |
1.0925 |
6.2795 |
3.7828 |
4.3248 |
5.8540 |
5.4345 |
2.5071 |
2.5233 |
5.6781 |
6.9916 |
| 1.7719 |
1.7678 |
7.0313 |
5.4734 |
6.8529 |
| H17 |
2.5864 |
2.7739 |
3.8237 |
2.1661 |
4.3611 |
1.0911 |
4.7815 |
3.1070 |
3.7953 |
4.6387 |
4.0550 |
2.5204 |
3.0739 |
3.9418 |
5.3607 |
1.7719 |
| 1.7672 |
5.4734 |
4.0899 |
5.4930 |
| H18 |
3.3267 |
2.8022 |
4.3991 |
2.1740 |
5.3370 |
1.0942 |
6.0414 |
2.5947 |
3.7946 |
5.0978 |
4.2714 |
3.0772 |
2.5184 |
5.0139 |
6.1948 |
1.7678 |
1.7672 |
| 6.8529 |
5.4930 |
6.6164 |
| H19 |
3.8916 |
5.2302 |
3.4839 |
5.9854 |
2.1781 |
6.2795 |
1.0925 |
5.8540 |
5.4345 |
3.7828 |
4.3248 |
5.6781 |
6.9916 |
2.5071 |
2.5233 |
7.0313 |
5.4734 |
6.8529 |
| 1.7719 |
1.7678 |
| H20 |
2.5864 |
3.8237 |
2.7739 |
4.3611 |
2.1661 |
4.7815 |
1.0911 |
4.6387 |
4.0550 |
3.1070 |
3.7953 |
3.9418 |
5.3607 |
2.5204 |
3.0739 |
5.4734 |
4.0899 |
5.4930 |
1.7719 |
| 1.7672 |
| H21 |
3.3267 |
4.3991 |
2.8022 |
5.3370 |
2.1740 |
6.0414 |
1.0942 |
5.0978 |
4.2714 |
2.5947 |
3.7946 |
5.0139 |
6.1948 |
3.0772 |
2.5184 |
6.8529 |
5.4930 |
6.6164 |
1.7678 |
1.7672 |
|
Maximum atom distance is 7.0313Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.287 |
|
O1 |
C3 |
C5 |
108.287 |
|
C2 |
O1 |
C3 |
112.484 |
|
C2 |
C4 |
C6 |
112.232 |
|
C3 |
C5 |
C7 |
112.232 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
110.145 |
|
O1 |
C2 |
H9 |
110.180 |
|
O1 |
C3 |
H10 |
110.145 |
|
O1 |
C3 |
H11 |
110.180 |
|
C2 |
C4 |
H12 |
108.375 |
|
C2 |
C4 |
H13 |
108.455 |
|
C3 |
C5 |
H14 |
108.375 |
|
C3 |
C5 |
H15 |
108.455 |
|
C4 |
C2 |
H8 |
110.218 |
|
C4 |
C2 |
H9 |
110.679 |
|
C4 |
C6 |
H16 |
111.242 |
|
C4 |
C6 |
H17 |
110.374 |
|
C4 |
C6 |
H18 |
110.811 |
|
C5 |
C3 |
H10 |
110.218 |
|
C5 |
C3 |
H11 |
110.679 |
|
C5 |
C7 |
H19 |
111.242 |
|
C5 |
C7 |
H20 |
110.374 |
|
C5 |
C7 |
H21 |
110.811 |
|
C6 |
C4 |
H12 |
110.114 |
|
C6 |
C4 |
H13 |
110.403 |
|
C7 |
C5 |
H14 |
110.114 |
|
C7 |
C5 |
H15 |
110.403 |
|
H8 |
C2 |
H9 |
107.337 |
|
H10 |
C3 |
H11 |
107.337 |
|
H12 |
C4 |
H13 |
107.100 |
|
H14 |
C5 |
H15 |
107.100 |
|
H16 |
C6 |
H17 |
108.480 |
|
H16 |
C6 |
H18 |
107.885 |
|
H17 |
C6 |
H18 |
107.936 |
|
H19 |
C7 |
H20 |
108.480 |
|
H19 |
C7 |
H21 |
107.885 |
|
H20 |
C7 |
H21 |
107.936 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.