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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/CEP-121G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1102 |
|
0.1067 |
-0.0278 |
0.0000 |
| C2 |
0.0094 |
1.1924 |
0.8993 |
|
0.8678 |
-0.2361 |
1.1924 |
| C3 |
-0.0094 |
-1.1924 |
0.8993 |
|
0.8726 |
-0.2179 |
-1.1924 |
| C4 |
0.0000 |
2.4132 |
-0.0319 |
|
-0.0309 |
0.0081 |
2.4132 |
| C5 |
0.0000 |
-2.4132 |
-0.0319 |
|
-0.0309 |
0.0081 |
-2.4132 |
| C6 |
-1.2783 |
2.5197 |
-0.8900 |
|
-0.5385 |
1.4616 |
2.5197 |
| C7 |
1.2783 |
-2.5197 |
-0.8900 |
|
-1.1839 |
-1.0123 |
-2.5197 |
| H8 |
-0.8752 |
1.2102 |
1.5646 |
|
1.7349 |
0.4519 |
1.2102 |
| H9 |
0.9084 |
1.2089 |
1.5431 |
|
1.2638 |
-1.2685 |
1.2089 |
| H10 |
0.8752 |
-1.2102 |
1.5646 |
|
1.2930 |
-1.2418 |
-1.2102 |
| H11 |
-0.9084 |
-1.2089 |
1.5431 |
|
1.7224 |
0.4895 |
-1.2089 |
| H12 |
0.8853 |
2.3619 |
-0.6817 |
|
-0.8830 |
-0.6846 |
2.3619 |
| H13 |
0.1135 |
3.3138 |
0.5903 |
|
0.5425 |
-0.2589 |
3.3138 |
| H14 |
-0.8853 |
-2.3619 |
-0.6817 |
|
-0.4361 |
1.0287 |
-2.3619 |
| H15 |
-0.1135 |
-3.3138 |
0.5903 |
|
0.5998 |
-0.0391 |
-3.3138 |
| H16 |
-1.2398 |
3.3989 |
-1.5467 |
|
-1.1836 |
1.5901 |
3.3989 |
| H17 |
-1.4015 |
1.6299 |
-1.5173 |
|
-1.1144 |
1.7391 |
1.6299 |
| H18 |
-2.1727 |
2.6132 |
-0.2576 |
|
0.2992 |
2.1674 |
2.6132 |
| H19 |
1.2398 |
-3.3989 |
-1.5467 |
|
-1.8095 |
-0.8093 |
-3.3989 |
| H20 |
1.4015 |
-1.6299 |
-1.5173 |
|
-1.8219 |
-0.9732 |
-1.6299 |
| H21 |
2.1727 |
-2.6132 |
-0.2576 |
|
-0.7976 |
-2.0373 |
-2.6132 |
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 |
|
1.4299 |
1.4299 |
2.4174 |
2.4174 |
2.9973 |
2.9973 |
2.0847 |
2.0832 |
2.0847 |
2.0832 |
2.6438 |
3.3503 |
2.6438 |
3.3503 |
3.9793 |
2.6962 |
3.4183 |
3.9793 |
2.6962 |
3.4183 |
| C2 |
1.4299 |
| 2.3848 |
1.5355 |
3.7239 |
2.5733 |
4.3118 |
1.1070 |
1.1059 |
2.6390 |
2.6501 |
2.1528 |
2.1464 |
3.9916 |
4.5184 |
3.5231 |
2.8324 |
2.8493 |
5.3456 |
3.9678 |
4.5277 |
| C3 |
1.4299 |
2.3848 |
| 3.7239 |
1.5355 |
4.3118 |
2.5733 |
2.6390 |
2.6501 |
1.1070 |
1.1059 |
3.9916 |
4.5184 |
2.1528 |
2.1464 |
5.3456 |
3.9678 |
4.5277 |
3.5231 |
2.8324 |
2.8493 |
| C4 |
2.4174 |
1.5355 |
3.7239 |
| 4.8264 |
1.5433 |
5.1676 |
2.1823 |
2.1809 |
4.0551 |
4.0529 |
1.0993 |
1.1005 |
4.8998 |
5.7619 |
2.1916 |
2.1873 |
2.1935 |
6.1328 |
4.5296 |
5.4805 |
| C5 |
2.4174 |
3.7239 |
1.5355 |
4.8264 |
| 5.1676 |
1.5433 |
4.0551 |
4.0529 |
2.1823 |
2.1809 |
4.8998 |
5.7619 |
1.0993 |
1.1005 |
6.1328 |
4.5296 |
5.4805 |
2.1916 |
2.1873 |
2.1935 |
| C6 |
2.9973 |
2.5733 |
4.3118 |
1.5433 |
5.1676 |
| 5.6509 |
2.8111 |
3.5242 |
4.9573 |
4.4676 |
2.1793 |
2.1815 |
4.9019 |
6.1301 |
1.0980 |
1.0956 |
1.0994 |
6.4654 |
4.9794 |
6.2174 |
| C7 |
2.9973 |
4.3118 |
2.5733 |
5.1676 |
1.5433 |
5.6509 |
| 4.9573 |
4.4676 |
2.8111 |
3.5242 |
4.9019 |
6.1301 |
2.1793 |
2.1815 |
6.4654 |
4.9794 |
6.2174 |
1.0980 |
1.0956 |
1.0994 |
| H8 |
2.0847 |
1.1070 |
2.6390 |
2.1823 |
4.0551 |
2.8111 |
4.9573 |
| 1.7838 |
2.9870 |
2.4194 |
3.0776 |
2.5203 |
4.2197 |
4.6900 |
3.8214 |
3.1546 |
2.6405 |
5.9495 |
4.7695 |
5.2181 |
| H9 |
2.0832 |
1.1059 |
2.6501 |
2.1809 |
4.0529 |
3.5242 |
4.4676 |
1.7838 |
| 2.4194 |
3.0244 |
2.5059 |
2.4434 |
4.5736 |
4.7336 |
4.3540 |
3.8573 |
3.8350 |
5.5577 |
4.2033 |
4.4101 |
| H10 |
2.0847 |
2.6390 |
1.1070 |
4.0551 |
2.1823 |
4.9573 |
2.8111 |
2.9870 |
2.4194 |
| 1.7838 |
4.2197 |
4.6900 |
3.0776 |
2.5203 |
5.9495 |
4.7695 |
5.2181 |
3.8214 |
3.1546 |
2.6405 |
| H11 |
2.0832 |
2.6501 |
1.1059 |
4.0529 |
2.1809 |
4.4676 |
3.5242 |
2.4194 |
3.0244 |
1.7838 |
| 4.5736 |
4.7336 |
2.5059 |
2.4434 |
5.5577 |
4.2033 |
4.4101 |
4.3540 |
3.8573 |
3.8350 |
| H12 |
2.6438 |
2.1528 |
3.9916 |
1.0993 |
4.8998 |
2.1793 |
4.9019 |
3.0776 |
2.5059 |
4.2197 |
4.5736 |
| 1.7662 |
5.0448 |
5.9017 |
2.5178 |
2.5424 |
3.0975 |
5.8362 |
4.1109 |
5.1564 |
| H13 |
3.3503 |
2.1464 |
4.5184 |
1.1005 |
5.7619 |
2.1815 |
6.1301 |
2.5203 |
2.4434 |
4.6900 |
4.7336 |
1.7662 |
| 5.9017 |
6.6315 |
2.5309 |
3.0940 |
2.5371 |
7.1341 |
5.5264 |
6.3315 |
| H14 |
2.6438 |
3.9916 |
2.1528 |
4.8998 |
1.0993 |
4.9019 |
2.1793 |
4.2197 |
4.5736 |
3.0776 |
2.5059 |
5.0448 |
5.9017 |
| 1.7662 |
5.8362 |
4.1109 |
5.1564 |
2.5178 |
2.5424 |
3.0975 |
| H15 |
3.3503 |
4.5184 |
2.1464 |
5.7619 |
1.1005 |
6.1301 |
2.1815 |
4.6900 |
4.7336 |
2.5203 |
2.4434 |
5.9017 |
6.6315 |
1.7662 |
| 7.1341 |
5.5264 |
6.3315 |
2.5309 |
3.0940 |
2.5371 |
| H16 |
3.9793 |
3.5231 |
5.3456 |
2.1916 |
6.1328 |
1.0980 |
6.4654 |
3.8214 |
4.3540 |
5.9495 |
5.5577 |
2.5178 |
2.5309 |
5.8362 |
7.1341 |
| 1.7766 |
1.7746 |
7.2358 |
5.6803 |
7.0322 |
| H17 |
2.6962 |
2.8324 |
3.9678 |
2.1873 |
4.5296 |
1.0956 |
4.9794 |
3.1546 |
3.8573 |
4.7695 |
4.2033 |
2.5424 |
3.0940 |
4.1109 |
5.5264 |
1.7766 |
| 1.7744 |
5.6803 |
4.2992 |
5.6891 |
| H18 |
3.4183 |
2.8493 |
4.5277 |
2.1935 |
5.4805 |
1.0994 |
6.2174 |
2.6405 |
3.8350 |
5.2181 |
4.4101 |
3.0975 |
2.5371 |
5.1564 |
6.3315 |
1.7746 |
1.7744 |
| 7.0322 |
5.6891 |
6.7968 |
| H19 |
3.9793 |
5.3456 |
3.5231 |
6.1328 |
2.1916 |
6.4654 |
1.0980 |
5.9495 |
5.5577 |
3.8214 |
4.3540 |
5.8362 |
7.1341 |
2.5178 |
2.5309 |
7.2358 |
5.6803 |
7.0322 |
| 1.7766 |
1.7746 |
| H20 |
2.6962 |
3.9678 |
2.8324 |
4.5296 |
2.1873 |
4.9794 |
1.0956 |
4.7695 |
4.2033 |
3.1546 |
3.8573 |
4.1109 |
5.5264 |
2.5424 |
3.0940 |
5.6803 |
4.2992 |
5.6891 |
1.7766 |
| 1.7744 |
| H21 |
3.4183 |
4.5277 |
2.8493 |
5.4805 |
2.1935 |
6.2174 |
1.0994 |
5.2181 |
4.4101 |
2.6405 |
3.8350 |
5.1564 |
6.3315 |
3.0975 |
2.5371 |
7.0322 |
5.6891 |
6.7968 |
1.7746 |
1.7744 |
|
Maximum atom distance is 7.2358Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.163 |
|
O1 |
C3 |
C5 |
109.163 |
|
C2 |
O1 |
C3 |
113.008 |
|
C2 |
C4 |
C6 |
113.400 |
|
C3 |
C5 |
C7 |
113.400 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
109.868 |
|
O1 |
C2 |
H9 |
109.821 |
|
O1 |
C3 |
H10 |
109.868 |
|
O1 |
C3 |
H11 |
109.821 |
|
C2 |
C4 |
H12 |
108.447 |
|
C2 |
C4 |
H13 |
107.884 |
|
C3 |
C5 |
H14 |
108.447 |
|
C3 |
C5 |
H15 |
107.884 |
|
C4 |
C2 |
H8 |
110.290 |
|
C4 |
C2 |
H9 |
110.250 |
|
C4 |
C6 |
H16 |
111.022 |
|
C4 |
C6 |
H17 |
110.820 |
|
C4 |
C6 |
H18 |
111.092 |
|
C5 |
C3 |
H10 |
110.290 |
|
C5 |
C3 |
H11 |
110.250 |
|
C5 |
C7 |
H19 |
111.022 |
|
C5 |
C7 |
H20 |
110.820 |
|
C5 |
C7 |
H21 |
111.092 |
|
C6 |
C4 |
H12 |
109.978 |
|
C6 |
C4 |
H13 |
110.081 |
|
C7 |
C5 |
H14 |
109.978 |
|
C7 |
C5 |
H15 |
110.081 |
|
H8 |
C2 |
H9 |
107.432 |
|
H10 |
C3 |
H11 |
107.432 |
|
H12 |
C4 |
H13 |
106.814 |
|
H14 |
C5 |
H15 |
106.814 |
|
H16 |
C6 |
H17 |
108.169 |
|
H16 |
C6 |
H18 |
107.729 |
|
H17 |
C6 |
H18 |
107.872 |
|
H19 |
C7 |
H20 |
108.169 |
|
H19 |
C7 |
H21 |
107.729 |
|
H20 |
C7 |
H21 |
107.872 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.