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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
QCISD/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1084 |
|
0.1050 |
-0.0270 |
0.0000 |
| C2 |
0.0282 |
1.1744 |
0.8952 |
|
0.8741 |
-0.1956 |
1.1744 |
| C3 |
-0.0282 |
-1.1744 |
0.8952 |
|
0.8600 |
-0.2502 |
-1.1744 |
| C4 |
0.0000 |
2.3820 |
-0.0302 |
|
-0.0293 |
0.0075 |
2.3820 |
| C5 |
0.0000 |
-2.3820 |
-0.0302 |
|
-0.0293 |
0.0075 |
-2.3820 |
| C6 |
-1.2668 |
2.4403 |
-0.8873 |
|
-1.1747 |
-1.0060 |
2.4403 |
| C7 |
1.2668 |
-2.4403 |
-0.8873 |
|
-0.5440 |
1.4478 |
-2.4403 |
| H8 |
-0.8431 |
1.1936 |
1.5752 |
|
1.3157 |
-1.2087 |
1.1936 |
| H9 |
0.9378 |
1.1865 |
1.5208 |
|
1.7064 |
0.5297 |
1.1865 |
| H10 |
0.8431 |
-1.1936 |
1.5752 |
|
1.7355 |
0.4244 |
-1.1936 |
| H11 |
-0.9378 |
-1.1865 |
1.5208 |
|
1.2394 |
-1.2869 |
-1.1865 |
| H12 |
0.8901 |
2.3475 |
-0.6729 |
|
-0.4301 |
1.0296 |
2.3475 |
| H13 |
0.0851 |
3.2881 |
0.5867 |
|
0.5894 |
-0.0637 |
3.2881 |
| H14 |
-0.8901 |
-2.3475 |
-0.6729 |
|
-0.8733 |
-0.6945 |
-2.3475 |
| H15 |
-0.0851 |
-3.2881 |
0.5867 |
|
0.5470 |
-0.2284 |
-3.2881 |
| H16 |
-1.2668 |
3.3251 |
-1.5349 |
|
-1.8020 |
-0.8448 |
3.3251 |
| H17 |
-1.3460 |
1.5508 |
-1.5192 |
|
-1.8065 |
-0.9254 |
1.5508 |
| H18 |
-2.1636 |
2.4867 |
-0.2554 |
|
-0.7860 |
-2.0319 |
2.4867 |
| H19 |
1.2668 |
-3.3251 |
-1.5349 |
|
-1.1712 |
1.6090 |
-3.3251 |
| H20 |
1.3460 |
-1.5508 |
-1.5192 |
|
-1.1363 |
1.6818 |
-1.5508 |
| H21 |
2.1636 |
-2.4867 |
-0.2554 |
|
0.2913 |
2.1590 |
-2.4867 |
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 |
|
1.4140 |
1.4140 |
2.3860 |
2.3860 |
2.9242 |
2.9242 |
2.0705 |
2.0694 |
2.0705 |
2.0694 |
2.6293 |
3.3237 |
2.6293 |
3.3237 |
3.9193 |
2.6203 |
3.3162 |
3.9193 |
2.6203 |
3.3162 |
| C2 |
1.4140 |
| 2.3496 |
1.5216 |
3.6750 |
2.5410 |
4.2164 |
1.1054 |
1.1040 |
2.5950 |
2.6266 |
2.1396 |
2.1368 |
3.9631 |
4.4746 |
3.4940 |
2.8035 |
2.8018 |
5.2617 |
3.8721 |
4.3918 |
| C3 |
1.4140 |
2.3496 |
| 3.6750 |
1.5216 |
4.2164 |
2.5410 |
2.5950 |
2.6266 |
1.1054 |
1.1040 |
3.9631 |
4.4746 |
2.1396 |
2.1368 |
5.2617 |
3.8721 |
4.3918 |
3.4940 |
2.8035 |
2.8018 |
| C4 |
2.3860 |
1.5216 |
3.6750 |
| 4.7639 |
1.5306 |
5.0590 |
2.1681 |
2.1712 |
4.0091 |
4.0024 |
1.0984 |
1.0995 |
4.8552 |
5.7041 |
2.1813 |
2.1725 |
2.1778 |
6.0365 |
4.4154 |
5.3325 |
| C5 |
2.3860 |
3.6750 |
1.5216 |
4.7639 |
| 5.0590 |
1.5306 |
4.0091 |
4.0024 |
2.1681 |
2.1712 |
4.8552 |
5.7041 |
1.0984 |
1.0995 |
6.0365 |
4.4154 |
5.3325 |
2.1813 |
2.1725 |
2.1778 |
| C6 |
2.9242 |
2.5410 |
4.2164 |
1.5306 |
5.0590 |
| 5.4990 |
2.7924 |
3.4973 |
4.8704 |
4.3659 |
2.1695 |
2.1723 |
4.8074 |
6.0318 |
1.0965 |
1.0940 |
1.0980 |
6.3307 |
4.8120 |
6.0367 |
| C7 |
2.9242 |
4.2164 |
2.5410 |
5.0590 |
1.5306 |
5.4990 |
| 4.8704 |
4.3659 |
2.7924 |
3.4973 |
4.8074 |
6.0318 |
2.1695 |
2.1723 |
6.3307 |
4.8120 |
6.0367 |
1.0965 |
1.0940 |
1.0980 |
| H8 |
2.0705 |
1.1054 |
2.5950 |
2.1681 |
4.0091 |
2.7924 |
4.8704 |
| 1.7818 |
2.9227 |
2.3827 |
3.0642 |
2.4951 |
4.1947 |
4.6516 |
3.7941 |
3.1553 |
2.6013 |
5.8773 |
4.6797 |
5.0928 |
| H9 |
2.0694 |
1.1040 |
2.6266 |
2.1712 |
4.0024 |
3.4973 |
4.3659 |
1.7818 |
| 2.3827 |
3.0248 |
2.4824 |
2.4528 |
4.5435 |
4.6841 |
4.3326 |
3.8197 |
3.8032 |
5.4590 |
4.1112 |
4.2603 |
| H10 |
2.0705 |
2.5950 |
1.1054 |
4.0091 |
2.1681 |
4.8704 |
2.7924 |
2.9227 |
2.3827 |
| 1.7818 |
4.1947 |
4.6516 |
3.0642 |
2.4951 |
5.8773 |
4.6797 |
5.0928 |
3.7941 |
3.1553 |
2.6013 |
| H11 |
2.0694 |
2.6266 |
1.1040 |
4.0024 |
2.1712 |
4.3659 |
3.4973 |
2.3827 |
3.0248 |
1.7818 |
| 4.5435 |
4.6841 |
2.4824 |
2.4528 |
5.4590 |
4.1112 |
4.2603 |
4.3326 |
3.8197 |
3.8032 |
| H12 |
2.6293 |
2.1396 |
3.9631 |
1.0984 |
4.8552 |
2.1695 |
4.8074 |
3.0642 |
2.4824 |
4.1947 |
4.5435 |
| 1.7661 |
5.0211 |
5.8563 |
2.5201 |
2.5201 |
3.0852 |
5.7500 |
4.0151 |
5.0165 |
| H13 |
3.3237 |
2.1368 |
4.4746 |
1.0995 |
5.7041 |
2.1723 |
6.0318 |
2.4951 |
2.4528 |
4.6516 |
4.6841 |
1.7661 |
| 5.8563 |
6.5783 |
2.5159 |
3.0823 |
2.5313 |
7.0449 |
5.4258 |
6.1950 |
| H14 |
2.6293 |
3.9631 |
2.1396 |
4.8552 |
1.0984 |
4.8074 |
2.1695 |
4.1947 |
4.5435 |
3.0642 |
2.4824 |
5.0211 |
5.8563 |
| 1.7661 |
5.7500 |
4.0151 |
5.0165 |
2.5201 |
2.5201 |
3.0852 |
| H15 |
3.3237 |
4.4746 |
2.1368 |
5.7041 |
1.0995 |
6.0318 |
2.1723 |
4.6516 |
4.6841 |
2.4951 |
2.4528 |
5.8563 |
6.5783 |
1.7661 |
| 7.0449 |
5.4258 |
6.1950 |
2.5159 |
3.0823 |
2.5313 |
| H16 |
3.9193 |
3.4940 |
5.2617 |
2.1813 |
6.0365 |
1.0965 |
6.3307 |
3.7941 |
4.3326 |
5.8773 |
5.4590 |
2.5201 |
2.5159 |
5.7500 |
7.0449 |
| 1.7761 |
1.7732 |
7.1164 |
5.5318 |
6.8689 |
| H17 |
2.6203 |
2.8035 |
3.8721 |
2.1725 |
4.4154 |
1.0940 |
4.8120 |
3.1553 |
3.8197 |
4.6797 |
4.1112 |
2.5201 |
3.0823 |
4.0151 |
5.4258 |
1.7761 |
| 1.7725 |
5.5318 |
4.1069 |
5.4969 |
| H18 |
3.3162 |
2.8018 |
4.3918 |
2.1778 |
5.3325 |
1.0980 |
6.0367 |
2.6013 |
3.8032 |
5.0928 |
4.2603 |
3.0852 |
2.5313 |
5.0165 |
6.1950 |
1.7732 |
1.7725 |
| 6.8689 |
5.4969 |
6.5924 |
| H19 |
3.9193 |
5.2617 |
3.4940 |
6.0365 |
2.1813 |
6.3307 |
1.0965 |
5.8773 |
5.4590 |
3.7941 |
4.3326 |
5.7500 |
7.0449 |
2.5201 |
2.5159 |
7.1164 |
5.5318 |
6.8689 |
| 1.7761 |
1.7732 |
| H20 |
2.6203 |
3.8721 |
2.8035 |
4.4154 |
2.1725 |
4.8120 |
1.0940 |
4.6797 |
4.1112 |
3.1553 |
3.8197 |
4.0151 |
5.4258 |
2.5201 |
3.0823 |
5.5318 |
4.1069 |
5.4969 |
1.7761 |
| 1.7725 |
| H21 |
3.3162 |
4.3918 |
2.8018 |
5.3325 |
2.1778 |
6.0367 |
1.0980 |
5.0928 |
4.2603 |
2.6013 |
3.8032 |
5.0165 |
6.1950 |
3.0852 |
2.5313 |
6.8689 |
5.4969 |
6.5924 |
1.7732 |
1.7725 |
|
Maximum atom distance is 7.1164Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.682 |
|
O1 |
C3 |
C5 |
108.682 |
|
C2 |
O1 |
C3 |
112.373 |
|
C2 |
C4 |
C6 |
112.715 |
|
C3 |
C5 |
C7 |
112.715 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
109.938 |
|
O1 |
C2 |
H9 |
109.929 |
|
O1 |
C3 |
H10 |
109.938 |
|
O1 |
C3 |
H11 |
109.929 |
|
C2 |
C4 |
H12 |
108.417 |
|
C2 |
C4 |
H13 |
108.138 |
|
C3 |
C5 |
H14 |
108.417 |
|
C3 |
C5 |
H15 |
108.138 |
|
C4 |
C2 |
H8 |
110.228 |
|
C4 |
C2 |
H9 |
110.561 |
|
C4 |
C6 |
H16 |
111.191 |
|
C4 |
C6 |
H17 |
110.634 |
|
C4 |
C6 |
H18 |
110.814 |
|
C5 |
C3 |
H10 |
110.228 |
|
C5 |
C3 |
H11 |
110.561 |
|
C5 |
C7 |
H19 |
111.191 |
|
C5 |
C7 |
H20 |
110.634 |
|
C5 |
C7 |
H21 |
110.814 |
|
C6 |
C4 |
H12 |
110.136 |
|
C6 |
C4 |
H13 |
110.293 |
|
C7 |
C5 |
H14 |
110.136 |
|
C7 |
C5 |
H15 |
110.293 |
|
H8 |
C2 |
H9 |
107.499 |
|
H10 |
C3 |
H11 |
107.499 |
|
H12 |
C4 |
H13 |
106.946 |
|
H14 |
C5 |
H15 |
106.946 |
|
H16 |
C6 |
H17 |
108.355 |
|
H16 |
C6 |
H18 |
107.805 |
|
H17 |
C6 |
H18 |
107.919 |
|
H19 |
C7 |
H20 |
108.355 |
|
H19 |
C7 |
H21 |
107.805 |
|
H20 |
C7 |
H21 |
107.919 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.