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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/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.0992 |
|
0.0960 |
-0.0249 |
-0.0000 |
| C2 |
0.0104 |
1.1856 |
0.8862 |
|
0.8551 |
-0.2328 |
1.1856 |
| C3 |
-0.0104 |
-1.1856 |
0.8862 |
|
0.8604 |
-0.2127 |
-1.1856 |
| C4 |
0.0000 |
2.4000 |
-0.0305 |
|
-0.0295 |
0.0077 |
2.4000 |
| C5 |
0.0000 |
-2.4000 |
-0.0305 |
|
-0.0295 |
0.0077 |
-2.4000 |
| C6 |
-1.2702 |
2.5142 |
-0.8763 |
|
-0.5289 |
1.4497 |
2.5142 |
| C7 |
1.2702 |
-2.5142 |
-0.8763 |
|
-1.1674 |
-1.0092 |
-2.5142 |
| H8 |
-0.8735 |
1.1994 |
1.5497 |
|
1.7194 |
0.4559 |
1.1994 |
| H9 |
0.9062 |
1.1968 |
1.5308 |
|
1.2539 |
-1.2619 |
1.1968 |
| H10 |
0.8735 |
-1.1994 |
1.5497 |
|
1.2804 |
-1.2349 |
-1.1994 |
| H11 |
-0.9062 |
-1.1968 |
1.5308 |
|
1.7094 |
0.4924 |
-1.1968 |
| H12 |
0.8828 |
2.3549 |
-0.6800 |
|
-0.8801 |
-0.6836 |
2.3549 |
| H13 |
0.1158 |
3.2926 |
0.5977 |
|
0.5494 |
-0.2623 |
3.2926 |
| H14 |
-0.8828 |
-2.3549 |
-0.6800 |
|
-0.4363 |
1.0254 |
-2.3549 |
| H15 |
-0.1158 |
-3.2926 |
0.5977 |
|
0.6076 |
-0.0381 |
-3.2926 |
| H16 |
-1.2435 |
3.4068 |
-1.5097 |
|
-1.1487 |
1.5830 |
3.4068 |
| H17 |
-1.3872 |
1.6404 |
-1.5229 |
|
-1.1253 |
1.7254 |
1.6404 |
| H18 |
-2.1597 |
2.5816 |
-0.2388 |
|
0.3117 |
2.1504 |
2.5816 |
| H19 |
1.2435 |
-3.4068 |
-1.5097 |
|
-1.7738 |
-0.8241 |
-3.4068 |
| H20 |
1.3872 |
-1.6404 |
-1.5229 |
|
-1.8227 |
-0.9599 |
-1.6404 |
| H21 |
2.1597 |
-2.5816 |
-0.2388 |
|
-0.7739 |
-2.0304 |
-2.5816 |
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 |
|
1.4230 |
1.4230 |
2.4035 |
2.4035 |
2.9810 |
2.9810 |
2.0749 |
2.0743 |
2.0749 |
2.0743 |
2.6329 |
3.3321 |
2.6329 |
3.3321 |
3.9675 |
2.6919 |
3.3828 |
3.9675 |
2.6919 |
3.3828 |
| C2 |
1.4230 |
| 2.3712 |
1.5216 |
3.7009 |
2.5518 |
4.2874 |
1.1052 |
1.1037 |
2.6217 |
2.6327 |
2.1405 |
2.1293 |
3.9732 |
4.4892 |
3.4995 |
2.8220 |
2.8149 |
5.3245 |
3.9605 |
4.4807 |
| C3 |
1.4230 |
2.3712 |
| 3.7009 |
1.5216 |
4.2874 |
2.5518 |
2.6217 |
2.6327 |
1.1052 |
1.1037 |
3.9732 |
4.4892 |
2.1405 |
2.1293 |
5.3245 |
3.9605 |
4.4807 |
3.4995 |
2.8220 |
2.8149 |
| C4 |
2.4035 |
1.5216 |
3.7009 |
| 4.8001 |
1.5303 |
5.1457 |
2.1683 |
2.1695 |
4.0269 |
4.0244 |
1.0969 |
1.0976 |
4.8797 |
5.7283 |
2.1790 |
2.1745 |
2.1773 |
6.1199 |
4.5251 |
5.4336 |
| C5 |
2.4035 |
3.7009 |
1.5216 |
4.8001 |
| 5.1457 |
1.5303 |
4.0269 |
4.0244 |
2.1683 |
2.1695 |
4.8797 |
5.7283 |
1.0969 |
1.0976 |
6.1199 |
4.5251 |
5.4336 |
2.1790 |
2.1745 |
2.1773 |
| C6 |
2.9810 |
2.5518 |
4.2874 |
1.5303 |
5.1457 |
| 5.6337 |
2.7877 |
3.5023 |
4.9266 |
4.4382 |
2.1678 |
2.1679 |
4.8885 |
6.1011 |
1.0948 |
1.0933 |
1.0964 |
6.4635 |
4.9740 |
6.1756 |
| C7 |
2.9810 |
4.2874 |
2.5518 |
5.1457 |
1.5303 |
5.6337 |
| 4.9266 |
4.4382 |
2.7877 |
3.5023 |
4.8885 |
6.1011 |
2.1678 |
2.1679 |
6.4635 |
4.9740 |
6.1756 |
1.0948 |
1.0933 |
1.0964 |
| H8 |
2.0749 |
1.1052 |
2.6217 |
2.1683 |
4.0269 |
2.7877 |
4.9266 |
| 1.7798 |
2.9675 |
2.3965 |
3.0645 |
2.5032 |
4.1958 |
4.6538 |
3.7907 |
3.1463 |
2.6006 |
5.9210 |
4.7556 |
5.1667 |
| H9 |
2.0743 |
1.1037 |
2.6327 |
2.1695 |
4.0244 |
3.5023 |
4.4382 |
1.7798 |
| 2.3965 |
3.0023 |
2.4959 |
2.4265 |
4.5500 |
4.6978 |
4.3301 |
3.8447 |
3.8012 |
5.5273 |
4.1959 |
4.3564 |
| H10 |
2.0749 |
2.6217 |
1.1052 |
4.0269 |
2.1683 |
4.9266 |
2.7877 |
2.9675 |
2.3965 |
| 1.7798 |
4.1958 |
4.6538 |
3.0645 |
2.5032 |
5.9210 |
4.7556 |
5.1667 |
3.7907 |
3.1463 |
2.6006 |
| H11 |
2.0743 |
2.6327 |
1.1037 |
4.0244 |
2.1695 |
4.4382 |
3.5023 |
2.3965 |
3.0023 |
1.7798 |
| 4.5500 |
4.6978 |
2.4959 |
2.4265 |
5.5273 |
4.1959 |
4.3564 |
4.3301 |
3.8447 |
3.8012 |
| H12 |
2.6329 |
2.1405 |
3.9732 |
1.0969 |
4.8797 |
2.1678 |
4.8885 |
3.0645 |
2.4959 |
4.1958 |
4.5500 |
| 1.7607 |
5.0299 |
5.8757 |
2.5131 |
2.5247 |
3.0827 |
5.8323 |
4.1143 |
5.1181 |
| H13 |
3.3321 |
2.1293 |
4.4892 |
1.0976 |
5.7283 |
2.1679 |
6.1011 |
2.5032 |
2.4265 |
4.6538 |
4.6978 |
1.7607 |
| 5.8757 |
6.5892 |
2.5104 |
3.0799 |
2.5265 |
7.1129 |
5.5179 |
6.2756 |
| H14 |
2.6329 |
3.9732 |
2.1405 |
4.8797 |
1.0969 |
4.8885 |
2.1678 |
4.1958 |
4.5500 |
3.0645 |
2.4959 |
5.0299 |
5.8757 |
| 1.7607 |
5.8323 |
4.1143 |
5.1181 |
2.5131 |
2.5247 |
3.0827 |
| H15 |
3.3321 |
4.4892 |
2.1293 |
5.7283 |
1.0976 |
6.1011 |
2.1679 |
4.6538 |
4.6978 |
2.5032 |
2.4265 |
5.8757 |
6.5892 |
1.7607 |
| 7.1129 |
5.5179 |
6.2756 |
2.5104 |
3.0799 |
2.5265 |
| H16 |
3.9675 |
3.4995 |
5.3245 |
2.1790 |
6.1199 |
1.0948 |
6.4635 |
3.7907 |
4.3301 |
5.9210 |
5.5273 |
2.5131 |
2.5104 |
5.8323 |
7.1129 |
| 1.7722 |
1.7708 |
7.2532 |
5.6916 |
7.0041 |
| H17 |
2.6919 |
2.8220 |
3.9605 |
2.1745 |
4.5251 |
1.0933 |
4.9740 |
3.1463 |
3.8447 |
4.7556 |
4.1959 |
2.5247 |
3.0799 |
4.1143 |
5.5179 |
1.7722 |
| 1.7696 |
5.6916 |
4.2967 |
5.6617 |
| H18 |
3.3828 |
2.8149 |
4.4807 |
2.1773 |
5.4336 |
1.0964 |
6.1756 |
2.6006 |
3.8012 |
5.1667 |
4.3564 |
3.0827 |
2.5265 |
5.1181 |
6.2756 |
1.7708 |
1.7696 |
| 7.0041 |
5.6617 |
6.7317 |
| H19 |
3.9675 |
5.3245 |
3.4995 |
6.1199 |
2.1790 |
6.4635 |
1.0948 |
5.9210 |
5.5273 |
3.7907 |
4.3301 |
5.8323 |
7.1129 |
2.5131 |
2.5104 |
7.2532 |
5.6916 |
7.0041 |
| 1.7722 |
1.7708 |
| H20 |
2.6919 |
3.9605 |
2.8220 |
4.5251 |
2.1745 |
4.9740 |
1.0933 |
4.7556 |
4.1959 |
3.1463 |
3.8447 |
4.1143 |
5.5179 |
2.5247 |
3.0799 |
5.6916 |
4.2967 |
5.6617 |
1.7722 |
| 1.7696 |
| H21 |
3.3828 |
4.4807 |
2.8149 |
5.4336 |
2.1773 |
6.1756 |
1.0964 |
5.1667 |
4.3564 |
2.6006 |
3.8012 |
5.1181 |
6.2756 |
3.0827 |
2.5265 |
7.0041 |
5.6617 |
6.7317 |
1.7708 |
1.7696 |
|
Maximum atom distance is 7.2532Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.374 |
|
O1 |
C3 |
C5 |
109.374 |
|
C2 |
O1 |
C3 |
112.849 |
|
C2 |
C4 |
C6 |
113.463 |
|
C3 |
C5 |
C7 |
113.463 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
109.669 |
|
O1 |
C2 |
H9 |
109.715 |
|
O1 |
C3 |
H10 |
109.669 |
|
O1 |
C3 |
H11 |
109.715 |
|
C2 |
C4 |
H12 |
108.567 |
|
C2 |
C4 |
H13 |
107.667 |
|
C3 |
C5 |
H14 |
108.567 |
|
C3 |
C5 |
H15 |
107.667 |
|
C4 |
C2 |
H8 |
110.254 |
|
C4 |
C2 |
H9 |
110.443 |
|
C4 |
C6 |
H16 |
111.120 |
|
C4 |
C6 |
H17 |
110.860 |
|
C4 |
C6 |
H18 |
110.891 |
|
C5 |
C3 |
H10 |
110.254 |
|
C5 |
C3 |
H11 |
110.443 |
|
C5 |
C7 |
H19 |
111.120 |
|
C5 |
C7 |
H20 |
110.860 |
|
C5 |
C7 |
H21 |
110.891 |
|
C6 |
C4 |
H12 |
110.109 |
|
C6 |
C4 |
H13 |
110.076 |
|
C7 |
C5 |
H14 |
110.109 |
|
C7 |
C5 |
H15 |
110.076 |
|
H8 |
C2 |
H9 |
107.361 |
|
H10 |
C3 |
H11 |
107.361 |
|
H12 |
C4 |
H13 |
106.704 |
|
H14 |
C5 |
H15 |
106.704 |
|
H16 |
C6 |
H17 |
108.179 |
|
H16 |
C6 |
H18 |
107.824 |
|
H17 |
C6 |
H18 |
107.832 |
|
H19 |
C7 |
H20 |
108.179 |
|
H19 |
C7 |
H21 |
107.824 |
|
H20 |
C7 |
H21 |
107.832 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.