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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
B3LYP/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.0344 |
|
0.0333 |
-0.0087 |
0.0000 |
| C2 |
0.0031 |
1.1864 |
0.9071 |
|
0.8785 |
-0.2258 |
1.1864 |
| C3 |
-0.0031 |
-1.1864 |
0.9071 |
|
0.8770 |
-0.2318 |
-1.1864 |
| C4 |
0.0000 |
2.4526 |
-0.0081 |
|
-0.0078 |
0.0020 |
2.4526 |
| C5 |
0.0000 |
-2.4526 |
-0.0081 |
|
-0.0078 |
0.0020 |
-2.4526 |
| C6 |
-1.2787 |
2.5372 |
-0.8881 |
|
-1.1819 |
-1.0134 |
2.5372 |
| C7 |
1.2787 |
-2.5372 |
-0.8881 |
|
-0.5368 |
1.4614 |
-2.5372 |
| H8 |
-0.8917 |
1.1995 |
1.5732 |
|
1.2975 |
-1.2597 |
1.1995 |
| H9 |
0.9047 |
1.2006 |
1.5642 |
|
1.7419 |
0.4809 |
1.2006 |
| H10 |
0.8917 |
-1.1995 |
1.5732 |
|
1.7473 |
0.4660 |
-1.1995 |
| H11 |
-0.9047 |
-1.2006 |
1.5642 |
|
1.2855 |
-1.2700 |
-1.2006 |
| H12 |
0.8940 |
2.4242 |
-0.6548 |
|
-0.4082 |
1.0303 |
2.4242 |
| H13 |
0.0789 |
3.3485 |
0.6325 |
|
0.6319 |
-0.0832 |
3.3485 |
| H14 |
-0.8940 |
-2.4242 |
-0.6548 |
|
-0.8592 |
-0.6999 |
-2.4242 |
| H15 |
-0.0789 |
-3.3485 |
0.6325 |
|
0.5922 |
-0.2359 |
-3.3485 |
| H16 |
-1.2323 |
3.4111 |
-1.5559 |
|
-1.8164 |
-0.8000 |
3.4111 |
| H17 |
-1.3741 |
1.6294 |
-1.5026 |
|
-1.8006 |
-0.9506 |
1.6294 |
| H18 |
-2.1781 |
2.6268 |
-0.2596 |
|
-0.8006 |
-2.0421 |
2.6268 |
| H19 |
1.2323 |
-3.4111 |
-1.5559 |
|
-1.1947 |
1.5849 |
-3.4111 |
| H20 |
1.3741 |
-1.6294 |
-1.5026 |
|
-1.1074 |
1.7087 |
-1.6294 |
| H21 |
2.1781 |
-2.6268 |
-0.2596 |
|
0.2981 |
2.1731 |
-2.6268 |
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 |
|
1.4728 |
1.4728 |
2.4530 |
2.4530 |
2.9873 |
2.9873 |
2.1452 |
2.1449 |
2.1452 |
2.1449 |
2.6741 |
3.4025 |
2.6741 |
3.4025 |
3.9602 |
2.6278 |
3.4250 |
3.9602 |
2.6278 |
3.4250 |
| C2 |
1.4728 |
| 2.3728 |
1.5623 |
3.7524 |
2.5866 |
4.3261 |
1.1156 |
1.1158 |
2.6317 |
2.6371 |
2.1829 |
2.1808 |
4.0349 |
4.5440 |
3.5414 |
2.8106 |
2.8624 |
5.3585 |
3.9516 |
4.5423 |
| C3 |
1.4728 |
2.3728 |
| 3.7524 |
1.5623 |
4.3261 |
2.5866 |
2.6317 |
2.6371 |
1.1156 |
1.1158 |
4.0349 |
4.5440 |
2.1829 |
2.1808 |
5.3585 |
3.9516 |
4.5423 |
3.5414 |
2.8106 |
2.8624 |
| C4 |
2.4530 |
1.5623 |
3.7524 |
| 4.9053 |
1.5546 |
5.2258 |
2.2060 |
2.2041 |
4.0784 |
4.0789 |
1.1038 |
1.1042 |
5.0001 |
5.8370 |
2.1984 |
2.1908 |
2.1994 |
6.1885 |
4.5590 |
5.5325 |
| C5 |
2.4530 |
3.7524 |
1.5623 |
4.9053 |
| 5.2258 |
1.5546 |
4.0784 |
4.0789 |
2.2060 |
2.2041 |
5.0001 |
5.8370 |
1.1038 |
1.1042 |
6.1885 |
4.5590 |
5.5325 |
2.1984 |
2.1908 |
2.1994 |
| C6 |
2.9873 |
2.5866 |
4.3261 |
1.5546 |
5.2258 |
| 5.6825 |
2.8280 |
3.5451 |
4.9731 |
4.4861 |
2.1882 |
2.1940 |
4.9818 |
6.1963 |
1.1008 |
1.1005 |
1.1008 |
6.4911 |
4.9775 |
6.2460 |
| C7 |
2.9873 |
4.3261 |
2.5866 |
5.2258 |
1.5546 |
5.6825 |
| 4.9731 |
4.4861 |
2.8280 |
3.5451 |
4.9818 |
6.1963 |
2.1882 |
2.1940 |
6.4911 |
4.9775 |
6.2460 |
1.1008 |
1.1005 |
1.1008 |
| H8 |
2.1452 |
1.1156 |
2.6317 |
2.2060 |
4.0784 |
2.8280 |
4.9731 |
| 1.7964 |
2.9892 |
2.4002 |
3.1069 |
2.5388 |
4.2538 |
4.7149 |
3.8469 |
3.1430 |
2.6555 |
5.9632 |
4.7536 |
5.2368 |
| H9 |
2.1449 |
1.1158 |
2.6371 |
2.2041 |
4.0789 |
3.5451 |
4.4861 |
1.7964 |
| 2.4002 |
3.0067 |
2.5340 |
2.4827 |
4.6151 |
4.7466 |
4.3804 |
3.8448 |
3.8554 |
5.5777 |
4.1994 |
4.4269 |
| H10 |
2.1452 |
2.6317 |
1.1156 |
4.0784 |
2.2060 |
4.9731 |
2.8280 |
2.9892 |
2.4002 |
| 1.7964 |
4.2538 |
4.7149 |
3.1069 |
2.5388 |
5.9632 |
4.7536 |
5.2368 |
3.8469 |
3.1430 |
2.6555 |
| H11 |
2.1449 |
2.6371 |
1.1158 |
4.0789 |
2.2041 |
4.4861 |
3.5451 |
2.4002 |
3.0067 |
1.7964 |
| 4.6151 |
4.7466 |
2.5340 |
2.4827 |
5.5777 |
4.1994 |
4.4269 |
4.3804 |
3.8448 |
3.8554 |
| H12 |
2.6741 |
2.1829 |
4.0349 |
1.1038 |
5.0001 |
2.1882 |
4.9818 |
3.1069 |
2.5340 |
4.2538 |
4.6151 |
| 1.7822 |
5.1675 |
5.9940 |
2.5114 |
2.5485 |
3.1040 |
5.9141 |
4.1690 |
5.2266 |
| H13 |
3.4025 |
2.1808 |
4.5440 |
1.1042 |
5.8370 |
2.1940 |
6.1963 |
2.5388 |
2.4827 |
4.7149 |
4.7466 |
1.7822 |
| 5.9940 |
6.6989 |
2.5519 |
3.1025 |
2.5319 |
7.1980 |
5.5692 |
6.3959 |
| H14 |
2.6741 |
4.0349 |
2.1829 |
5.0001 |
1.1038 |
4.9818 |
2.1882 |
4.2538 |
4.6151 |
3.1069 |
2.5340 |
5.1675 |
5.9940 |
| 1.7822 |
5.9141 |
4.1690 |
5.2266 |
2.5114 |
2.5485 |
3.1040 |
| H15 |
3.4025 |
4.5440 |
2.1808 |
5.8370 |
1.1042 |
6.1963 |
2.1940 |
4.7149 |
4.7466 |
2.5388 |
2.4827 |
5.9940 |
6.6989 |
1.7822 |
| 7.1980 |
5.5692 |
6.3959 |
2.5519 |
3.1025 |
2.5319 |
| H16 |
3.9602 |
3.5414 |
5.3585 |
2.1984 |
6.1885 |
1.1008 |
6.4911 |
3.8469 |
4.3804 |
5.9632 |
5.5777 |
2.5114 |
2.5519 |
5.9141 |
7.1980 |
| 1.7881 |
1.7860 |
7.2537 |
5.6747 |
7.0546 |
| H17 |
2.6278 |
2.8106 |
3.9516 |
2.1908 |
4.5590 |
1.1005 |
4.9775 |
3.1430 |
3.8448 |
4.7536 |
4.1994 |
2.5485 |
3.1025 |
4.1690 |
5.5692 |
1.7881 |
| 1.7850 |
5.6747 |
4.2628 |
5.6814 |
| H18 |
3.4250 |
2.8624 |
4.5423 |
2.1994 |
5.5325 |
1.1008 |
6.2460 |
2.6555 |
3.8554 |
5.2368 |
4.4269 |
3.1040 |
2.5319 |
5.2266 |
6.3959 |
1.7860 |
1.7850 |
| 7.0546 |
5.6814 |
6.8247 |
| H19 |
3.9602 |
5.3585 |
3.5414 |
6.1885 |
2.1984 |
6.4911 |
1.1008 |
5.9632 |
5.5777 |
3.8469 |
4.3804 |
5.9141 |
7.1980 |
2.5114 |
2.5519 |
7.2537 |
5.6747 |
7.0546 |
| 1.7881 |
1.7860 |
| H20 |
2.6278 |
3.9516 |
2.8106 |
4.5590 |
2.1908 |
4.9775 |
1.1005 |
4.7536 |
4.1994 |
3.1430 |
3.8448 |
4.1690 |
5.5692 |
2.5485 |
3.1025 |
5.6747 |
4.2628 |
5.6814 |
1.7881 |
| 1.7850 |
| H21 |
3.4250 |
4.5423 |
2.8624 |
5.5325 |
2.1994 |
6.2460 |
1.1008 |
5.2368 |
4.4269 |
2.6555 |
3.8554 |
5.2266 |
6.3959 |
3.1040 |
2.5319 |
7.0546 |
5.6814 |
6.8247 |
1.7860 |
1.7850 |
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Maximum atom distance is 7.2537Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
107.805 |
|
O1 |
C3 |
C5 |
107.805 |
|
C2 |
O1 |
C3 |
107.325 |
|
C2 |
C4 |
C6 |
112.168 |
|
C3 |
C5 |
C7 |
112.168 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
111.195 |
|
O1 |
C2 |
H9 |
111.160 |
|
O1 |
C3 |
H10 |
111.195 |
|
O1 |
C3 |
H11 |
111.160 |
|
C2 |
C4 |
H12 |
108.705 |
|
C2 |
C4 |
H13 |
108.519 |
|
C3 |
C5 |
H14 |
108.705 |
|
C3 |
C5 |
H15 |
108.519 |
|
C4 |
C2 |
H8 |
109.797 |
|
C4 |
C2 |
H9 |
109.650 |
|
C4 |
C6 |
H16 |
110.606 |
|
C4 |
C6 |
H17 |
110.028 |
|
C4 |
C6 |
H18 |
110.688 |
|
C5 |
C3 |
H10 |
109.797 |
|
C5 |
C3 |
H11 |
109.650 |
|
C5 |
C7 |
H19 |
110.606 |
|
C5 |
C7 |
H20 |
110.028 |
|
C5 |
C7 |
H21 |
110.688 |
|
C6 |
C4 |
H12 |
109.632 |
|
C6 |
C4 |
H13 |
110.060 |
|
C7 |
C5 |
H14 |
109.632 |
|
C7 |
C5 |
H15 |
110.060 |
|
H8 |
C2 |
H9 |
107.234 |
|
H10 |
C3 |
H11 |
107.234 |
|
H12 |
C4 |
H13 |
107.639 |
|
H14 |
C5 |
H15 |
107.639 |
|
H16 |
C6 |
H17 |
108.649 |
|
H16 |
C6 |
H18 |
108.432 |
|
H17 |
C6 |
H18 |
108.372 |
|
H19 |
C7 |
H20 |
108.649 |
|
H19 |
C7 |
H21 |
108.432 |
|
H20 |
C7 |
H21 |
108.372 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.