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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)
1A C2
1910171554
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 INChIKey=POLCUAVZOMRGSN-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1120 |
|
0.1085 |
-0.0279 |
-0.0000 |
| C2 |
0.0258 |
1.1771 |
0.8888 |
|
0.8542 |
-0.2468 |
1.1771 |
| C3 |
-0.0258 |
-1.1771 |
0.8888 |
|
0.8671 |
-0.1967 |
-1.1771 |
| C4 |
0.0000 |
2.3817 |
-0.0353 |
|
-0.0341 |
0.0088 |
2.3817 |
| C5 |
0.0000 |
-2.3817 |
-0.0353 |
|
-0.0341 |
0.0088 |
-2.3817 |
| C6 |
-1.2669 |
2.4686 |
-0.8791 |
|
-0.5352 |
1.4462 |
2.4686 |
| C7 |
1.2669 |
-2.4686 |
-0.8791 |
|
-1.1674 |
-1.0075 |
-2.4686 |
| H8 |
-0.8479 |
1.2007 |
1.5762 |
|
1.7379 |
0.4278 |
1.2007 |
| H9 |
0.9358 |
1.1968 |
1.5247 |
|
1.2430 |
-1.2867 |
1.1968 |
| H10 |
0.8479 |
-1.2007 |
1.5762 |
|
1.3148 |
-1.2144 |
-1.2007 |
| H11 |
-0.9358 |
-1.1968 |
1.5247 |
|
1.7100 |
0.5258 |
-1.1968 |
| H12 |
0.8877 |
2.3352 |
-0.6896 |
|
-0.8893 |
-0.6875 |
2.3352 |
| H13 |
0.1137 |
3.2889 |
0.5832 |
|
0.5364 |
-0.2556 |
3.2889 |
| H14 |
-0.8877 |
-2.3352 |
-0.6896 |
|
-0.4464 |
1.0317 |
-2.3352 |
| H15 |
-0.1137 |
-3.2889 |
0.5832 |
|
0.5931 |
-0.0354 |
-3.2889 |
| H16 |
-1.2362 |
3.3324 |
-1.5611 |
|
-1.2033 |
1.5866 |
3.3324 |
| H17 |
-1.3924 |
1.5581 |
-1.4834 |
|
-1.0891 |
1.7184 |
1.5581 |
| H18 |
-2.1629 |
2.5746 |
-0.2446 |
|
0.3028 |
2.1555 |
2.5746 |
| H19 |
1.2362 |
-3.3324 |
-1.5611 |
|
-1.8202 |
-0.8076 |
-3.3324 |
| H20 |
1.3924 |
-1.5581 |
-1.4834 |
|
-1.7839 |
-0.9782 |
-1.5581 |
| H21 |
2.1629 |
-2.5746 |
-0.2446 |
|
-0.7765 |
-2.0334 |
-2.5746 |
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 |
|
1.4105 |
1.4105 |
2.3862 |
2.3862 |
2.9464 |
2.9464 |
2.0747 |
2.0746 |
2.0747 |
2.0746 |
2.6237 |
3.3244 |
2.6237 |
3.3244 |
3.9284 |
2.6290 |
3.3814 |
3.9284 |
2.6290 |
3.3814 |
| C2 |
1.4105 |
| 2.3547 |
1.5184 |
3.6769 |
2.5425 |
4.2375 |
1.1120 |
1.1104 |
2.6081 |
2.6391 |
2.1390 |
2.1356 |
3.9575 |
4.4786 |
3.4986 |
2.7899 |
2.8334 |
5.2728 |
3.8699 |
4.4640 |
| C3 |
1.4105 |
2.3547 |
| 3.6769 |
1.5184 |
4.2375 |
2.5425 |
2.6081 |
2.6391 |
1.1120 |
1.1104 |
3.9575 |
4.4786 |
2.1390 |
2.1356 |
5.2728 |
3.8699 |
4.4640 |
3.4986 |
2.7899 |
2.8334 |
| C4 |
2.3862 |
1.5184 |
3.6769 |
| 4.7634 |
1.5247 |
5.0835 |
2.1703 |
2.1710 |
4.0186 |
4.0144 |
1.1038 |
1.1038 |
4.8441 |
5.7053 |
2.1818 |
2.1712 |
2.1815 |
6.0421 |
4.4224 |
5.4117 |
| C5 |
2.3862 |
3.6769 |
1.5184 |
4.7634 |
| 5.0835 |
1.5247 |
4.0186 |
4.0144 |
2.1703 |
2.1710 |
4.8441 |
5.7053 |
1.1038 |
1.1038 |
6.0421 |
4.4224 |
5.4117 |
2.1818 |
2.1712 |
2.1815 |
| C6 |
2.9464 |
2.5425 |
4.2375 |
1.5247 |
5.0835 |
| 5.5494 |
2.7949 |
3.4997 |
4.8954 |
4.3958 |
2.1670 |
2.1719 |
4.8224 |
6.0511 |
1.1010 |
1.1000 |
1.1030 |
6.3547 |
4.8632 |
6.1319 |
| C7 |
2.9464 |
4.2375 |
2.5425 |
5.0835 |
1.5247 |
5.5494 |
| 4.8954 |
4.3958 |
2.7949 |
3.4997 |
4.8224 |
6.0511 |
2.1670 |
2.1719 |
6.3547 |
4.8632 |
6.1319 |
1.1010 |
1.1000 |
1.1030 |
| H8 |
2.0747 |
1.1120 |
2.6081 |
2.1703 |
4.0186 |
2.7949 |
4.8954 |
| 1.7845 |
2.9399 |
2.3997 |
3.0714 |
2.5042 |
4.1998 |
4.6564 |
3.8128 |
3.1282 |
2.6329 |
5.8937 |
4.6895 |
5.1608 |
| H9 |
2.0746 |
1.1104 |
2.6391 |
2.1710 |
4.0144 |
3.4997 |
4.3958 |
1.7845 |
| 2.3997 |
3.0386 |
2.4903 |
2.4370 |
4.5501 |
4.7021 |
4.3360 |
3.8210 |
3.8250 |
5.4888 |
4.1045 |
4.3428 |
| H10 |
2.0747 |
2.6081 |
1.1120 |
4.0186 |
2.1703 |
4.8954 |
2.7949 |
2.9399 |
2.3997 |
| 1.7845 |
4.1998 |
4.6564 |
3.0714 |
2.5042 |
5.8937 |
4.6895 |
5.1608 |
3.8128 |
3.1282 |
2.6329 |
| H11 |
2.0746 |
2.6391 |
1.1104 |
4.0144 |
2.1710 |
4.3958 |
3.4997 |
2.3997 |
3.0386 |
1.7845 |
| 4.5501 |
4.7021 |
2.4903 |
2.4370 |
5.4888 |
4.1045 |
4.3428 |
4.3360 |
3.8210 |
3.8250 |
| H12 |
2.6237 |
2.1390 |
3.9575 |
1.1038 |
4.8441 |
2.1670 |
4.8224 |
3.0714 |
2.4903 |
4.1998 |
4.5501 |
| 1.7688 |
4.9964 |
5.8526 |
2.5029 |
2.5362 |
3.0921 |
5.7448 |
4.0053 |
5.0922 |
| H13 |
3.3244 |
2.1356 |
4.4786 |
1.1038 |
5.7053 |
2.1719 |
6.0511 |
2.5042 |
2.4370 |
4.6564 |
4.7021 |
1.7688 |
| 5.8526 |
6.5817 |
2.5342 |
3.0878 |
2.5255 |
7.0498 |
5.4220 |
6.2662 |
| H14 |
2.6237 |
3.9575 |
2.1390 |
4.8441 |
1.1038 |
4.8224 |
2.1670 |
4.1998 |
4.5501 |
3.0714 |
2.4903 |
4.9964 |
5.8526 |
| 1.7688 |
5.7448 |
4.0053 |
5.0922 |
2.5029 |
2.5362 |
3.0921 |
| H15 |
3.3244 |
4.4786 |
2.1356 |
5.7053 |
1.1038 |
6.0511 |
2.1719 |
4.6564 |
4.7021 |
2.5042 |
2.4370 |
5.8526 |
6.5817 |
1.7688 |
| 7.0498 |
5.4220 |
6.2662 |
2.5342 |
3.0878 |
2.5255 |
| H16 |
3.9284 |
3.4986 |
5.2728 |
2.1818 |
6.0421 |
1.1010 |
6.3547 |
3.8128 |
4.3360 |
5.8937 |
5.4888 |
2.5029 |
2.5342 |
5.7448 |
7.0498 |
| 1.7829 |
1.7794 |
7.1086 |
5.5526 |
6.9412 |
| H17 |
2.6290 |
2.7899 |
3.8699 |
2.1712 |
4.4224 |
1.1000 |
4.8632 |
3.1282 |
3.8210 |
4.6895 |
4.1045 |
2.5362 |
3.0878 |
4.0053 |
5.4220 |
1.7829 |
| 1.7781 |
5.5526 |
4.1791 |
5.5905 |
| H18 |
3.3814 |
2.8334 |
4.4640 |
2.1815 |
5.4117 |
1.1030 |
6.1319 |
2.6329 |
3.8250 |
5.1608 |
4.3428 |
3.0921 |
2.5255 |
5.0922 |
6.2662 |
1.7794 |
1.7781 |
| 6.9412 |
5.5905 |
6.7251 |
| H19 |
3.9284 |
5.2728 |
3.4986 |
6.0421 |
2.1818 |
6.3547 |
1.1010 |
5.8937 |
5.4888 |
3.8128 |
4.3360 |
5.7448 |
7.0498 |
2.5029 |
2.5342 |
7.1086 |
5.5526 |
6.9412 |
| 1.7829 |
1.7794 |
| H20 |
2.6290 |
3.8699 |
2.7899 |
4.4224 |
2.1712 |
4.8632 |
1.1000 |
4.6895 |
4.1045 |
3.1282 |
3.8210 |
4.0053 |
5.4220 |
2.5362 |
3.0878 |
5.5526 |
4.1791 |
5.5905 |
1.7829 |
| 1.7781 |
| H21 |
3.3814 |
4.4640 |
2.8334 |
5.4117 |
2.1815 |
6.1319 |
1.1030 |
5.1608 |
4.3428 |
2.6329 |
3.8250 |
5.0922 |
6.2662 |
3.0921 |
2.5255 |
6.9412 |
5.5905 |
6.7251 |
1.7794 |
1.7781 |
|
Maximum atom distance is 7.1086Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.062 |
|
O1 |
C3 |
C5 |
109.062 |
|
C2 |
O1 |
C3 |
113.171 |
|
C2 |
C4 |
C6 |
113.339 |
|
C3 |
C5 |
C7 |
113.339 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
110.108 |
|
O1 |
C2 |
H9 |
110.197 |
|
O1 |
C3 |
H10 |
110.108 |
|
O1 |
C3 |
H11 |
110.197 |
|
C2 |
C4 |
H12 |
108.282 |
|
C2 |
C4 |
H13 |
108.017 |
|
C3 |
C5 |
H14 |
108.282 |
|
C3 |
C5 |
H15 |
108.017 |
|
C4 |
C2 |
H8 |
110.241 |
|
C4 |
C2 |
H9 |
110.388 |
|
C4 |
C6 |
H16 |
111.370 |
|
C4 |
C6 |
H17 |
110.589 |
|
C4 |
C6 |
H18 |
111.228 |
|
C5 |
C3 |
H10 |
110.241 |
|
C5 |
C3 |
H11 |
110.388 |
|
C5 |
C7 |
H19 |
111.370 |
|
C5 |
C7 |
H20 |
110.589 |
|
C5 |
C7 |
H21 |
111.228 |
|
C6 |
C4 |
H12 |
110.030 |
|
C6 |
C4 |
H13 |
110.416 |
|
C7 |
C5 |
H14 |
110.030 |
|
C7 |
C5 |
H15 |
110.416 |
|
H8 |
C2 |
H9 |
106.830 |
|
H10 |
C3 |
H11 |
106.830 |
|
H12 |
C4 |
H13 |
106.495 |
|
H14 |
C5 |
H15 |
106.495 |
|
H16 |
C6 |
H17 |
108.196 |
|
H16 |
C6 |
H18 |
107.671 |
|
H17 |
C6 |
H18 |
107.636 |
|
H19 |
C7 |
H20 |
108.196 |
|
H19 |
C7 |
H21 |
107.671 |
|
H20 |
C7 |
H21 |
107.636 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.