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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
B3PW91/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3877 |
|
0.3877 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1797 |
-0.3901 |
|
-0.3901 |
0.0000 |
1.1797 |
| C3 |
0.0000 |
-1.1797 |
-0.3901 |
|
-0.3901 |
0.0000 |
-1.1797 |
| C4 |
0.0000 |
2.3854 |
0.5338 |
|
0.5338 |
0.0000 |
2.3854 |
| C5 |
0.0000 |
-2.3854 |
0.5338 |
|
0.5338 |
0.0000 |
-2.3854 |
| C6 |
0.0000 |
3.7061 |
-0.2332 |
|
-0.2332 |
0.0000 |
3.7061 |
| C7 |
0.0000 |
-3.7061 |
-0.2332 |
|
-0.2332 |
0.0000 |
-3.7061 |
| H8 |
0.8884 |
1.2009 |
-1.0460 |
|
-1.0460 |
0.8884 |
1.2009 |
| H9 |
-0.8884 |
1.2009 |
-1.0460 |
|
-1.0460 |
-0.8884 |
1.2009 |
| H10 |
-0.8884 |
-1.2009 |
-1.0460 |
|
-1.0460 |
-0.8884 |
-1.2009 |
| H11 |
0.8884 |
-1.2009 |
-1.0460 |
|
-1.0460 |
0.8884 |
-1.2009 |
| H12 |
0.8792 |
2.3251 |
1.1864 |
|
1.1864 |
0.8792 |
2.3251 |
| H13 |
-0.8792 |
2.3251 |
1.1864 |
|
1.1864 |
-0.8792 |
2.3251 |
| H14 |
-0.8792 |
-2.3251 |
1.1864 |
|
1.1864 |
-0.8792 |
-2.3251 |
| H15 |
0.8792 |
-2.3251 |
1.1864 |
|
1.1864 |
0.8792 |
-2.3251 |
| H16 |
0.0000 |
4.5588 |
0.4529 |
|
0.4529 |
0.0000 |
4.5588 |
| H17 |
-0.8846 |
3.7984 |
-0.8739 |
|
-0.8739 |
-0.8846 |
3.7984 |
| H18 |
0.8846 |
3.7984 |
-0.8739 |
|
-0.8739 |
0.8846 |
3.7984 |
| H19 |
0.0000 |
-4.5588 |
0.4529 |
|
0.4529 |
0.0000 |
-4.5588 |
| H20 |
0.8846 |
-3.7984 |
-0.8739 |
|
-0.8739 |
0.8846 |
-3.7984 |
| H21 |
-0.8846 |
-3.7984 |
-0.8739 |
|
-0.8739 |
-0.8846 |
-3.7984 |
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 |
|
1.4130 |
1.4130 |
2.3899 |
2.3899 |
3.7578 |
3.7578 |
2.0705 |
2.0705 |
2.0705 |
2.0705 |
2.6109 |
2.6109 |
2.6109 |
2.6109 |
4.5592 |
4.0990 |
4.0990 |
4.5592 |
4.0990 |
4.0990 |
| C2 |
1.4130 |
| 2.3593 |
1.5190 |
3.6829 |
2.5313 |
4.8883 |
1.1045 |
1.1045 |
2.6242 |
2.6242 |
2.1378 |
2.1378 |
3.9423 |
3.9423 |
3.4827 |
2.8061 |
2.8061 |
5.8000 |
5.0791 |
5.0791 |
| C3 |
1.4130 |
2.3593 |
| 3.6829 |
1.5190 |
4.8883 |
2.5313 |
2.6242 |
2.6242 |
1.1045 |
1.1045 |
3.9423 |
3.9423 |
2.1378 |
2.1378 |
5.8000 |
5.0791 |
5.0791 |
3.4827 |
2.8061 |
2.8061 |
| C4 |
2.3899 |
1.5190 |
3.6829 |
| 4.7708 |
1.5273 |
6.1396 |
2.1652 |
2.1652 |
4.0183 |
4.0183 |
1.0966 |
1.0966 |
4.8361 |
4.8361 |
2.1749 |
2.1820 |
2.1820 |
6.9447 |
6.4034 |
6.4034 |
| C5 |
2.3899 |
3.6829 |
1.5190 |
4.7708 |
| 6.1396 |
1.5273 |
4.0183 |
4.0183 |
2.1652 |
2.1652 |
4.8361 |
4.8361 |
1.0966 |
1.0966 |
6.9447 |
6.4034 |
6.4034 |
2.1749 |
2.1820 |
2.1820 |
| C6 |
3.7578 |
2.5313 |
4.8883 |
1.5273 |
6.1396 |
| 7.4122 |
2.7796 |
2.7796 |
5.0526 |
5.0526 |
2.1669 |
2.1669 |
6.2581 |
6.2581 |
1.0944 |
1.0962 |
1.0962 |
8.2933 |
7.5836 |
7.5836 |
| C7 |
3.7578 |
4.8883 |
2.5313 |
6.1396 |
1.5273 |
7.4122 |
| 5.0526 |
5.0526 |
2.7796 |
2.7796 |
6.2581 |
6.2581 |
2.1669 |
2.1669 |
8.2933 |
7.5836 |
7.5836 |
1.0944 |
1.0962 |
1.0962 |
| H8 |
2.0705 |
1.1045 |
2.6242 |
2.1652 |
4.0183 |
2.7796 |
5.0526 |
| 1.7769 |
2.9876 |
2.4018 |
2.4995 |
3.0614 |
4.5322 |
4.1733 |
3.7830 |
3.1496 |
2.6032 |
6.0175 |
5.0022 |
5.3072 |
| H9 |
2.0705 |
1.1045 |
2.6242 |
2.1652 |
4.0183 |
2.7796 |
5.0526 |
1.7769 |
| 2.4018 |
2.9876 |
3.0614 |
2.4995 |
4.1733 |
4.5322 |
3.7830 |
2.6032 |
3.1496 |
6.0175 |
5.3072 |
5.0022 |
| H10 |
2.0705 |
2.6242 |
1.1045 |
4.0183 |
2.1652 |
5.0526 |
2.7796 |
2.9876 |
2.4018 |
| 1.7769 |
4.5322 |
4.1733 |
2.4995 |
3.0614 |
6.0175 |
5.0022 |
5.3072 |
3.7830 |
3.1496 |
2.6032 |
| H11 |
2.0705 |
2.6242 |
1.1045 |
4.0183 |
2.1652 |
5.0526 |
2.7796 |
2.4018 |
2.9876 |
1.7769 |
| 4.1733 |
4.5322 |
3.0614 |
2.4995 |
6.0175 |
5.3072 |
5.0022 |
3.7830 |
2.6032 |
3.1496 |
| H12 |
2.6109 |
2.1378 |
3.9423 |
1.0966 |
4.8361 |
2.1669 |
6.2581 |
2.4995 |
3.0614 |
4.5322 |
4.1733 |
| 1.7584 |
4.9715 |
4.6502 |
2.5101 |
3.0865 |
2.5329 |
6.9784 |
6.4608 |
6.6972 |
| H13 |
2.6109 |
2.1378 |
3.9423 |
1.0966 |
4.8361 |
2.1669 |
6.2581 |
3.0614 |
2.4995 |
4.1733 |
4.5322 |
1.7584 |
| 4.6502 |
4.9715 |
2.5101 |
2.5329 |
3.0865 |
6.9784 |
6.6972 |
6.4608 |
| H14 |
2.6109 |
3.9423 |
2.1378 |
4.8361 |
1.0966 |
6.2581 |
2.1669 |
4.5322 |
4.1733 |
2.4995 |
3.0614 |
4.9715 |
4.6502 |
| 1.7584 |
6.9784 |
6.4608 |
6.6972 |
2.5101 |
3.0865 |
2.5329 |
| H15 |
2.6109 |
3.9423 |
2.1378 |
4.8361 |
1.0966 |
6.2581 |
2.1669 |
4.1733 |
4.5322 |
3.0614 |
2.4995 |
4.6502 |
4.9715 |
1.7584 |
| 6.9784 |
6.6972 |
6.4608 |
2.5101 |
2.5329 |
3.0865 |
| H16 |
4.5592 |
3.4827 |
5.8000 |
2.1749 |
6.9447 |
1.0944 |
8.2933 |
3.7830 |
3.7830 |
6.0175 |
6.0175 |
2.5101 |
2.5101 |
6.9784 |
6.9784 |
| 1.7667 |
1.7667 |
9.1176 |
8.5079 |
8.5079 |
| H17 |
4.0990 |
2.8061 |
5.0791 |
2.1820 |
6.4034 |
1.0962 |
7.5836 |
3.1496 |
2.6032 |
5.0022 |
5.3072 |
3.0865 |
2.5329 |
6.4608 |
6.6972 |
1.7667 |
| 1.7692 |
8.5079 |
7.8001 |
7.5968 |
| H18 |
4.0990 |
2.8061 |
5.0791 |
2.1820 |
6.4034 |
1.0962 |
7.5836 |
2.6032 |
3.1496 |
5.3072 |
5.0022 |
2.5329 |
3.0865 |
6.6972 |
6.4608 |
1.7667 |
1.7692 |
| 8.5079 |
7.5968 |
7.8001 |
| H19 |
4.5592 |
5.8000 |
3.4827 |
6.9447 |
2.1749 |
8.2933 |
1.0944 |
6.0175 |
6.0175 |
3.7830 |
3.7830 |
6.9784 |
6.9784 |
2.5101 |
2.5101 |
9.1176 |
8.5079 |
8.5079 |
| 1.7667 |
1.7667 |
| H20 |
4.0990 |
5.0791 |
2.8061 |
6.4034 |
2.1820 |
7.5836 |
1.0962 |
5.0022 |
5.3072 |
3.1496 |
2.6032 |
6.4608 |
6.6972 |
3.0865 |
2.5329 |
8.5079 |
7.8001 |
7.5968 |
1.7667 |
| 1.7692 |
| H21 |
4.0990 |
5.0791 |
2.8061 |
6.4034 |
2.1820 |
7.5836 |
1.0962 |
5.3072 |
5.0022 |
2.6032 |
3.1496 |
6.6972 |
6.4608 |
2.5329 |
3.0865 |
8.5079 |
7.5968 |
7.8001 |
1.7667 |
1.7692 |
|
Maximum atom distance is 9.1176Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.140 |
|
O1 |
C3 |
C5 |
109.140 |
|
C2 |
O1 |
C3 |
113.206 |
|
C2 |
C4 |
C6 |
112.391 |
|
C3 |
C5 |
C7 |
112.391 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
110.055 |
|
O1 |
C2 |
H9 |
110.055 |
|
O1 |
C3 |
H10 |
110.055 |
|
O1 |
C3 |
H11 |
110.055 |
|
C2 |
C4 |
H12 |
108.559 |
|
C2 |
C4 |
H13 |
108.559 |
|
C3 |
C5 |
H14 |
108.559 |
|
C3 |
C5 |
H15 |
108.559 |
|
C4 |
C2 |
H8 |
110.239 |
|
C4 |
C2 |
H9 |
110.239 |
|
C4 |
C6 |
H16 |
111.034 |
|
C4 |
C6 |
H17 |
111.491 |
|
C4 |
C6 |
H18 |
111.491 |
|
C5 |
C3 |
H10 |
110.239 |
|
C5 |
C3 |
H11 |
110.239 |
|
C5 |
C7 |
H19 |
111.034 |
|
C5 |
C7 |
H20 |
111.491 |
|
C5 |
C7 |
H21 |
111.491 |
|
C6 |
C4 |
H12 |
110.269 |
|
C6 |
C4 |
H13 |
110.269 |
|
C7 |
C5 |
H14 |
110.269 |
|
C7 |
C5 |
H15 |
110.269 |
|
H8 |
C2 |
H9 |
107.096 |
|
H10 |
C3 |
H11 |
107.096 |
|
H12 |
C4 |
H13 |
106.602 |
|
H14 |
C5 |
H15 |
106.602 |
|
H16 |
C6 |
H17 |
107.509 |
|
H16 |
C6 |
H18 |
107.509 |
|
H17 |
C6 |
H18 |
107.604 |
|
H19 |
C7 |
H20 |
107.509 |
|
H19 |
C7 |
H21 |
107.509 |
|
H20 |
C7 |
H21 |
107.604 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.