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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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Geometry for C3H7OC3H7 (di-n-propyl ether)
1A1 C2V
1910171554
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 INChIKey=POLCUAVZOMRGSN-UHFFFAOYSA-N
CCD/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.4048 |
|
0.4048 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1695 |
-0.3782 |
|
-0.3782 |
0.0000 |
1.1695 |
| C3 |
0.0000 |
-1.1695 |
-0.3782 |
|
-0.3782 |
0.0000 |
-1.1695 |
| C4 |
0.0000 |
2.3782 |
0.5364 |
|
0.5364 |
0.0000 |
2.3782 |
| C5 |
0.0000 |
-2.3782 |
0.5364 |
|
0.5364 |
0.0000 |
-2.3782 |
| C6 |
0.0000 |
3.6843 |
-0.2516 |
|
-0.2516 |
0.0000 |
3.6843 |
| C7 |
0.0000 |
-3.6843 |
-0.2516 |
|
-0.2516 |
0.0000 |
-3.6843 |
| H8 |
0.8838 |
1.1881 |
-1.0297 |
|
-1.0297 |
0.8838 |
1.1881 |
| H9 |
-0.8838 |
1.1881 |
-1.0297 |
|
-1.0297 |
-0.8838 |
1.1881 |
| H10 |
-0.8838 |
-1.1881 |
-1.0297 |
|
-1.0297 |
-0.8838 |
-1.1881 |
| H11 |
0.8838 |
-1.1881 |
-1.0297 |
|
-1.0297 |
0.8838 |
-1.1881 |
| H12 |
0.8763 |
2.3246 |
1.1838 |
|
1.1838 |
0.8763 |
2.3246 |
| H13 |
-0.8763 |
2.3246 |
1.1838 |
|
1.1838 |
-0.8763 |
2.3246 |
| H14 |
-0.8763 |
-2.3246 |
1.1838 |
|
1.1838 |
-0.8763 |
-2.3246 |
| H15 |
0.8763 |
-2.3246 |
1.1838 |
|
1.1838 |
0.8763 |
-2.3246 |
| H16 |
0.0000 |
4.5458 |
0.4147 |
|
0.4147 |
0.0000 |
4.5458 |
| H17 |
-0.8811 |
3.7584 |
-0.8908 |
|
-0.8908 |
-0.8811 |
3.7584 |
| H18 |
0.8811 |
3.7584 |
-0.8908 |
|
-0.8908 |
0.8811 |
3.7584 |
| H19 |
0.0000 |
-4.5458 |
0.4147 |
|
0.4147 |
0.0000 |
-4.5458 |
| H20 |
0.8811 |
-3.7584 |
-0.8908 |
|
-0.8908 |
0.8811 |
-3.7584 |
| H21 |
-0.8811 |
-3.7584 |
-0.8908 |
|
-0.8908 |
-0.8811 |
-3.7584 |
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 |
|
1.4074 |
1.4074 |
2.3818 |
2.3818 |
3.7423 |
3.7423 |
2.0617 |
2.0617 |
2.0617 |
2.0617 |
2.6035 |
2.6035 |
2.6035 |
2.6035 |
4.5459 |
4.0720 |
4.0720 |
4.5459 |
4.0720 |
4.0720 |
| C2 |
1.4074 |
| 2.3390 |
1.5158 |
3.6637 |
2.5180 |
4.8554 |
1.0982 |
1.0982 |
2.6007 |
2.6007 |
2.1312 |
2.1312 |
3.9263 |
3.9263 |
3.4682 |
2.7824 |
2.7824 |
5.7701 |
5.0322 |
5.0322 |
| C3 |
1.4074 |
2.3390 |
| 3.6637 |
1.5158 |
4.8554 |
2.5180 |
2.6007 |
2.6007 |
1.0982 |
1.0982 |
3.9263 |
3.9263 |
2.1312 |
2.1312 |
5.7701 |
5.0322 |
5.0322 |
3.4682 |
2.7824 |
2.7824 |
| C4 |
2.3818 |
1.5158 |
3.6637 |
| 4.7564 |
1.5254 |
6.1135 |
2.1564 |
2.1564 |
3.9941 |
3.9941 |
1.0908 |
1.0908 |
4.8273 |
4.8273 |
2.1711 |
2.1722 |
2.1722 |
6.9251 |
6.3617 |
6.3617 |
| C5 |
2.3818 |
3.6637 |
1.5158 |
4.7564 |
| 6.1135 |
1.5254 |
3.9941 |
3.9941 |
2.1564 |
2.1564 |
4.8273 |
4.8273 |
1.0908 |
1.0908 |
6.9251 |
6.3617 |
6.3617 |
2.1711 |
2.1722 |
2.1722 |
| C6 |
3.7423 |
2.5180 |
4.8554 |
1.5254 |
6.1135 |
| 7.3686 |
2.7600 |
2.7600 |
5.0127 |
5.0127 |
2.1626 |
2.1626 |
6.2397 |
6.2397 |
1.0891 |
1.0910 |
1.0910 |
8.2570 |
7.5219 |
7.5219 |
| C7 |
3.7423 |
4.8554 |
2.5180 |
6.1135 |
1.5254 |
7.3686 |
| 5.0127 |
5.0127 |
2.7600 |
2.7600 |
6.2397 |
6.2397 |
2.1626 |
2.1626 |
8.2570 |
7.5219 |
7.5219 |
1.0891 |
1.0910 |
1.0910 |
| H8 |
2.0617 |
1.0982 |
2.6007 |
2.1564 |
3.9941 |
2.7600 |
5.0127 |
| 1.7676 |
2.9616 |
2.3762 |
2.4882 |
3.0478 |
4.5096 |
4.1519 |
3.7606 |
3.1210 |
2.5741 |
5.9788 |
4.9485 |
5.2538 |
| H9 |
2.0617 |
1.0982 |
2.6007 |
2.1564 |
3.9941 |
2.7600 |
5.0127 |
1.7676 |
| 2.3762 |
2.9616 |
3.0478 |
2.4882 |
4.1519 |
4.5096 |
3.7606 |
2.5741 |
3.1210 |
5.9788 |
5.2538 |
4.9485 |
| H10 |
2.0617 |
2.6007 |
1.0982 |
3.9941 |
2.1564 |
5.0127 |
2.7600 |
2.9616 |
2.3762 |
| 1.7676 |
4.5096 |
4.1519 |
2.4882 |
3.0478 |
5.9788 |
4.9485 |
5.2538 |
3.7606 |
3.1210 |
2.5741 |
| H11 |
2.0617 |
2.6007 |
1.0982 |
3.9941 |
2.1564 |
5.0127 |
2.7600 |
2.3762 |
2.9616 |
1.7676 |
| 4.1519 |
4.5096 |
3.0478 |
2.4882 |
5.9788 |
5.2538 |
4.9485 |
3.7606 |
2.5741 |
3.1210 |
| H12 |
2.6035 |
2.1312 |
3.9263 |
1.0908 |
4.8273 |
2.1626 |
6.2397 |
2.4882 |
3.0478 |
4.5096 |
4.1519 |
| 1.7527 |
4.9685 |
4.6491 |
2.5087 |
3.0738 |
2.5219 |
6.9686 |
6.4270 |
6.6630 |
| H13 |
2.6035 |
2.1312 |
3.9263 |
1.0908 |
4.8273 |
2.1626 |
6.2397 |
3.0478 |
2.4882 |
4.1519 |
4.5096 |
1.7527 |
| 4.6491 |
4.9685 |
2.5087 |
2.5219 |
3.0738 |
6.9686 |
6.6630 |
6.4270 |
| H14 |
2.6035 |
3.9263 |
2.1312 |
4.8273 |
1.0908 |
6.2397 |
2.1626 |
4.5096 |
4.1519 |
2.4882 |
3.0478 |
4.9685 |
4.6491 |
| 1.7527 |
6.9686 |
6.4270 |
6.6630 |
2.5087 |
3.0738 |
2.5219 |
| H15 |
2.6035 |
3.9263 |
2.1312 |
4.8273 |
1.0908 |
6.2397 |
2.1626 |
4.1519 |
4.5096 |
3.0478 |
2.4882 |
4.6491 |
4.9685 |
1.7527 |
| 6.9686 |
6.6630 |
6.4270 |
2.5087 |
2.5219 |
3.0738 |
| H16 |
4.5459 |
3.4682 |
5.7701 |
2.1711 |
6.9251 |
1.0891 |
8.2570 |
3.7606 |
3.7606 |
5.9788 |
5.9788 |
2.5087 |
2.5087 |
6.9686 |
6.9686 |
| 1.7608 |
1.7608 |
9.0917 |
8.4523 |
8.4523 |
| H17 |
4.0720 |
2.7824 |
5.0322 |
2.1722 |
6.3617 |
1.0910 |
7.5219 |
3.1210 |
2.5741 |
4.9485 |
5.2538 |
3.0738 |
2.5219 |
6.4270 |
6.6630 |
1.7608 |
| 1.7621 |
8.4523 |
7.7207 |
7.5169 |
| H18 |
4.0720 |
2.7824 |
5.0322 |
2.1722 |
6.3617 |
1.0910 |
7.5219 |
2.5741 |
3.1210 |
5.2538 |
4.9485 |
2.5219 |
3.0738 |
6.6630 |
6.4270 |
1.7608 |
1.7621 |
| 8.4523 |
7.5169 |
7.7207 |
| H19 |
4.5459 |
5.7701 |
3.4682 |
6.9251 |
2.1711 |
8.2570 |
1.0891 |
5.9788 |
5.9788 |
3.7606 |
3.7606 |
6.9686 |
6.9686 |
2.5087 |
2.5087 |
9.0917 |
8.4523 |
8.4523 |
| 1.7608 |
1.7608 |
| H20 |
4.0720 |
5.0322 |
2.7824 |
6.3617 |
2.1722 |
7.5219 |
1.0910 |
4.9485 |
5.2538 |
3.1210 |
2.5741 |
6.4270 |
6.6630 |
3.0738 |
2.5219 |
8.4523 |
7.7207 |
7.5169 |
1.7608 |
| 1.7621 |
| H21 |
4.0720 |
5.0322 |
2.7824 |
6.3617 |
2.1722 |
7.5219 |
1.0910 |
5.2538 |
4.9485 |
2.5741 |
3.1210 |
6.6630 |
6.4270 |
2.5219 |
3.0738 |
8.4523 |
7.5169 |
7.7207 |
1.7608 |
1.7621 |
|
Maximum atom distance is 9.0917Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.080 |
|
O1 |
C3 |
C5 |
109.080 |
|
C2 |
O1 |
C3 |
112.390 |
|
C2 |
C4 |
C6 |
111.780 |
|
C3 |
C5 |
C7 |
111.780 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
110.131 |
|
O1 |
C2 |
H9 |
110.131 |
|
O1 |
C3 |
H10 |
110.131 |
|
O1 |
C3 |
H11 |
110.131 |
|
C2 |
C4 |
H12 |
108.596 |
|
C2 |
C4 |
H13 |
108.596 |
|
C3 |
C5 |
H14 |
108.596 |
|
C3 |
C5 |
H15 |
108.596 |
|
C4 |
C2 |
H8 |
110.148 |
|
C4 |
C2 |
H9 |
110.148 |
|
C4 |
C6 |
H16 |
111.180 |
|
C4 |
C6 |
H17 |
111.153 |
|
C4 |
C6 |
H18 |
111.153 |
|
C5 |
C3 |
H10 |
110.148 |
|
C5 |
C3 |
H11 |
110.148 |
|
C5 |
C7 |
H19 |
111.180 |
|
C5 |
C7 |
H20 |
111.153 |
|
C5 |
C7 |
H21 |
111.153 |
|
C6 |
C4 |
H12 |
110.406 |
|
C6 |
C4 |
H13 |
110.406 |
|
C7 |
C5 |
H14 |
110.406 |
|
C7 |
C5 |
H15 |
110.406 |
|
H8 |
C2 |
H9 |
107.188 |
|
H10 |
C3 |
H11 |
107.188 |
|
H12 |
C4 |
H13 |
106.908 |
|
H14 |
C5 |
H15 |
106.908 |
|
H16 |
C6 |
H17 |
107.735 |
|
H16 |
C6 |
H18 |
107.735 |
|
H17 |
C6 |
H18 |
107.716 |
|
H19 |
C7 |
H20 |
107.735 |
|
H19 |
C7 |
H21 |
107.735 |
|
H20 |
C7 |
H21 |
107.716 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.