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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
B97D3/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.0965 |
|
0.0933 |
-0.0244 |
-0.0000 |
| C2 |
0.0191 |
1.1864 |
0.8848 |
|
0.8511 |
-0.2426 |
1.1864 |
| C3 |
-0.0191 |
-1.1864 |
0.8848 |
|
0.8608 |
-0.2056 |
-1.1864 |
| C4 |
0.0000 |
2.4007 |
-0.0336 |
|
-0.0325 |
0.0085 |
2.4007 |
| C5 |
0.0000 |
-2.4007 |
-0.0336 |
|
-0.0325 |
0.0085 |
-2.4007 |
| C6 |
-1.2771 |
2.5111 |
-0.8711 |
|
-0.5193 |
1.4561 |
2.5111 |
| C7 |
1.2771 |
-2.5111 |
-0.8711 |
|
-1.1662 |
-1.0148 |
-2.5111 |
| H8 |
-0.8589 |
1.2044 |
1.5578 |
|
1.7246 |
0.4363 |
1.2044 |
| H9 |
0.9227 |
1.1997 |
1.5207 |
|
1.2374 |
-1.2778 |
1.1997 |
| H10 |
0.8589 |
-1.2044 |
1.5578 |
|
1.2894 |
-1.2255 |
-1.2044 |
| H11 |
-0.9227 |
-1.1997 |
1.5207 |
|
1.7048 |
0.5074 |
-1.1997 |
| H12 |
0.8794 |
2.3567 |
-0.6895 |
|
-0.8898 |
-0.6760 |
2.3567 |
| H13 |
0.1181 |
3.2952 |
0.5937 |
|
0.5444 |
-0.2646 |
3.2952 |
| H14 |
-0.8794 |
-2.3567 |
-0.6895 |
|
-0.4443 |
1.0253 |
-2.3567 |
| H15 |
-0.1181 |
-3.2952 |
0.5937 |
|
0.6042 |
-0.0362 |
-3.2952 |
| H16 |
-1.2530 |
3.3996 |
-1.5125 |
|
-1.1458 |
1.5952 |
3.3996 |
| H17 |
-1.3996 |
1.6310 |
-1.5097 |
|
-1.1059 |
1.7363 |
1.6310 |
| H18 |
-2.1626 |
2.5856 |
-0.2269 |
|
0.3283 |
2.1496 |
2.5856 |
| H19 |
1.2530 |
-3.3996 |
-1.5125 |
|
-1.7805 |
-0.8290 |
-3.3996 |
| H20 |
1.3996 |
-1.6310 |
-1.5097 |
|
-1.8150 |
-0.9716 |
-1.6310 |
| H21 |
2.1626 |
-2.5856 |
-0.2269 |
|
-0.7673 |
-2.0346 |
-2.5856 |
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 |
|
1.4245 |
1.4245 |
2.4042 |
2.4042 |
2.9787 |
2.9787 |
2.0794 |
2.0783 |
2.0794 |
2.0783 |
2.6353 |
3.3346 |
2.6353 |
3.3346 |
3.9644 |
2.6831 |
3.3863 |
3.9644 |
2.6831 |
3.3863 |
| C2 |
1.4245 |
| 2.3731 |
1.5226 |
3.7028 |
2.5531 |
4.2822 |
1.1064 |
1.1050 |
2.6218 |
2.6429 |
2.1420 |
2.1311 |
3.9798 |
4.4931 |
3.5019 |
2.8185 |
2.8202 |
5.3199 |
3.9468 |
4.4787 |
| C3 |
1.4245 |
2.3731 |
| 3.7028 |
1.5226 |
4.2822 |
2.5531 |
2.6218 |
2.6429 |
1.1064 |
1.1050 |
3.9798 |
4.4931 |
2.1420 |
2.1311 |
5.3199 |
3.9468 |
4.4787 |
3.5019 |
2.8185 |
2.8202 |
| C4 |
2.4042 |
1.5226 |
3.7028 |
| 4.8013 |
1.5312 |
5.1438 |
2.1682 |
2.1701 |
4.0332 |
4.0287 |
1.0980 |
1.0989 |
4.8822 |
5.7315 |
2.1806 |
2.1749 |
2.1791 |
6.1156 |
4.5158 |
5.4385 |
| C5 |
2.4042 |
3.7028 |
1.5226 |
4.8013 |
| 5.1438 |
1.5312 |
4.0332 |
4.0287 |
2.1682 |
2.1701 |
4.8822 |
5.7315 |
1.0980 |
1.0989 |
6.1156 |
4.5158 |
5.4385 |
2.1806 |
2.1749 |
2.1791 |
| C6 |
2.9787 |
2.5531 |
4.2822 |
1.5312 |
5.1438 |
| 5.6344 |
2.7896 |
3.5042 |
4.9262 |
4.4291 |
2.1696 |
2.1695 |
4.8874 |
6.0994 |
1.0961 |
1.0942 |
1.0976 |
6.4614 |
4.9729 |
6.1825 |
| C7 |
2.9787 |
4.2822 |
2.5531 |
5.1438 |
1.5312 |
5.6344 |
| 4.9262 |
4.4291 |
2.7896 |
3.5042 |
4.8874 |
6.0994 |
2.1696 |
2.1695 |
6.4614 |
4.9729 |
6.1825 |
1.0961 |
1.0942 |
1.0976 |
| H8 |
2.0794 |
1.1064 |
2.6218 |
2.1682 |
4.0332 |
2.7896 |
4.9262 |
| 1.7820 |
2.9586 |
2.4053 |
3.0659 |
2.5011 |
4.2109 |
4.6610 |
3.7949 |
3.1438 |
2.6063 |
5.9232 |
4.7487 |
5.1652 |
| H9 |
2.0783 |
1.1050 |
2.6429 |
2.1701 |
4.0287 |
3.5042 |
4.4291 |
1.7820 |
| 2.4053 |
3.0270 |
2.4951 |
2.4285 |
4.5586 |
4.7061 |
4.3328 |
3.8422 |
3.8071 |
5.5194 |
4.1742 |
4.3498 |
| H10 |
2.0794 |
2.6218 |
1.1064 |
4.0332 |
2.1682 |
4.9262 |
2.7896 |
2.9586 |
2.4053 |
| 1.7820 |
4.2109 |
4.6610 |
3.0659 |
2.5011 |
5.9232 |
4.7487 |
5.1652 |
3.7949 |
3.1438 |
2.6063 |
| H11 |
2.0783 |
2.6429 |
1.1050 |
4.0287 |
2.1701 |
4.4291 |
3.5042 |
2.4053 |
3.0270 |
1.7820 |
| 4.5586 |
4.7061 |
2.4951 |
2.4285 |
5.5194 |
4.1742 |
4.3498 |
4.3328 |
3.8422 |
3.8071 |
| H12 |
2.6353 |
2.1420 |
3.9798 |
1.0980 |
4.8822 |
2.1696 |
4.8874 |
3.0659 |
2.4951 |
4.2109 |
4.5586 |
| 1.7627 |
5.0308 |
5.8809 |
2.5123 |
2.5284 |
3.0855 |
5.8268 |
4.1043 |
5.1270 |
| H13 |
3.3346 |
2.1311 |
4.4931 |
1.0989 |
5.7315 |
2.1695 |
6.0994 |
2.5011 |
2.4285 |
4.6610 |
4.7061 |
1.7627 |
| 5.8809 |
6.5946 |
2.5153 |
3.0817 |
2.5256 |
7.1095 |
5.5076 |
6.2799 |
| H14 |
2.6353 |
3.9798 |
2.1420 |
4.8822 |
1.0980 |
4.8874 |
2.1696 |
4.2109 |
4.5586 |
3.0659 |
2.4951 |
5.0308 |
5.8809 |
| 1.7627 |
5.8268 |
4.1043 |
5.1270 |
2.5123 |
2.5284 |
3.0855 |
| H15 |
3.3346 |
4.4931 |
2.1311 |
5.7315 |
1.0989 |
6.0994 |
2.1695 |
4.6610 |
4.7061 |
2.5011 |
2.4285 |
5.8809 |
6.5946 |
1.7627 |
| 7.1095 |
5.5076 |
6.2799 |
2.5153 |
3.0817 |
2.5256 |
| H16 |
3.9644 |
3.5019 |
5.3199 |
2.1806 |
6.1156 |
1.0961 |
6.4614 |
3.7949 |
4.3328 |
5.9232 |
5.5194 |
2.5123 |
2.5153 |
5.8268 |
7.1095 |
| 1.7747 |
1.7728 |
7.2463 |
5.6871 |
7.0101 |
| H17 |
2.6831 |
2.8185 |
3.9468 |
2.1749 |
4.5158 |
1.0942 |
4.9729 |
3.1438 |
3.8422 |
4.7487 |
4.1742 |
2.5284 |
3.0817 |
4.1043 |
5.5076 |
1.7747 |
| 1.7717 |
5.6871 |
4.2984 |
5.6670 |
| H18 |
3.3863 |
2.8202 |
4.4787 |
2.1791 |
5.4385 |
1.0976 |
6.1825 |
2.6063 |
3.8071 |
5.1652 |
4.3498 |
3.0855 |
2.5256 |
5.1270 |
6.2799 |
1.7728 |
1.7717 |
| 7.0101 |
5.6670 |
6.7416 |
| H19 |
3.9644 |
5.3199 |
3.5019 |
6.1156 |
2.1806 |
6.4614 |
1.0961 |
5.9232 |
5.5194 |
3.7949 |
4.3328 |
5.8268 |
7.1095 |
2.5123 |
2.5153 |
7.2463 |
5.6871 |
7.0101 |
| 1.7747 |
1.7728 |
| H20 |
2.6831 |
3.9468 |
2.8185 |
4.5158 |
2.1749 |
4.9729 |
1.0942 |
4.7487 |
4.1742 |
3.1438 |
3.8422 |
4.1043 |
5.5076 |
2.5284 |
3.0817 |
5.6871 |
4.2984 |
5.6670 |
1.7747 |
| 1.7717 |
| H21 |
3.3863 |
4.4787 |
2.8202 |
5.4385 |
2.1791 |
6.1825 |
1.0976 |
5.1652 |
4.3498 |
2.6063 |
3.8071 |
5.1270 |
6.2799 |
3.0855 |
2.5256 |
7.0101 |
5.6670 |
6.7416 |
1.7728 |
1.7717 |
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Maximum atom distance is 7.2463Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.285 |
|
O1 |
C3 |
C5 |
109.285 |
|
C2 |
O1 |
C3 |
112.803 |
|
C2 |
C4 |
C6 |
113.449 |
|
C3 |
C5 |
C7 |
113.449 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
109.847 |
|
O1 |
C2 |
H9 |
109.847 |
|
O1 |
C3 |
H10 |
109.847 |
|
O1 |
C3 |
H11 |
109.847 |
|
C2 |
C4 |
H12 |
108.562 |
|
C2 |
C4 |
H13 |
107.671 |
|
C3 |
C5 |
H14 |
108.562 |
|
C3 |
C5 |
H15 |
107.671 |
|
C4 |
C2 |
H8 |
110.117 |
|
C4 |
C2 |
H9 |
110.350 |
|
C4 |
C6 |
H16 |
111.115 |
|
C4 |
C6 |
H17 |
110.767 |
|
C4 |
C6 |
H18 |
110.901 |
|
C5 |
C3 |
H10 |
110.117 |
|
C5 |
C3 |
H11 |
110.350 |
|
C5 |
C7 |
H19 |
111.115 |
|
C5 |
C7 |
H20 |
110.767 |
|
C5 |
C7 |
H21 |
110.901 |
|
C6 |
C4 |
H12 |
110.125 |
|
C6 |
C4 |
H13 |
110.067 |
|
C7 |
C5 |
H14 |
110.125 |
|
C7 |
C5 |
H15 |
110.067 |
|
H8 |
C2 |
H9 |
107.374 |
|
H10 |
C3 |
H11 |
107.374 |
|
H12 |
C4 |
H13 |
106.716 |
|
H14 |
C5 |
H15 |
106.716 |
|
H16 |
C6 |
H17 |
108.239 |
|
H16 |
C6 |
H18 |
107.829 |
|
H17 |
C6 |
H18 |
107.861 |
|
H19 |
C7 |
H20 |
108.239 |
|
H19 |
C7 |
H21 |
107.829 |
|
H20 |
C7 |
H21 |
107.861 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.