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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
MP2=FULL/3-21G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
0.1225 |
|
0.1186 |
-0.0307 |
-0.0000 |
C2 |
0.0399 |
1.2219 |
0.9417 |
|
0.9016 |
-0.2748 |
1.2219 |
C3 |
-0.0399 |
-1.2219 |
0.9417 |
|
0.9216 |
-0.1976 |
-1.2219 |
C4 |
0.0000 |
2.3928 |
-0.0523 |
|
-0.0507 |
0.0131 |
2.3928 |
C5 |
0.0000 |
-2.3928 |
-0.0523 |
|
-0.0507 |
0.0131 |
-2.3928 |
C6 |
-1.2868 |
2.3370 |
-0.9099 |
|
-0.5581 |
1.4739 |
2.3370 |
C7 |
1.2868 |
-2.3370 |
-0.9099 |
|
-1.2036 |
-1.0174 |
-2.3370 |
H8 |
-0.8295 |
1.2633 |
1.6162 |
|
1.7726 |
0.3976 |
1.2633 |
H9 |
0.9543 |
1.2471 |
1.5536 |
|
1.2645 |
-1.3135 |
1.2471 |
H10 |
0.8295 |
-1.2633 |
1.6162 |
|
1.3565 |
-1.2083 |
-1.2633 |
H11 |
-0.9543 |
-1.2471 |
1.5536 |
|
1.7432 |
0.5342 |
-1.2471 |
H12 |
0.8804 |
2.3159 |
-0.6990 |
|
-0.8975 |
-0.6769 |
2.3159 |
H13 |
0.0603 |
3.3382 |
0.5003 |
|
0.4692 |
-0.1838 |
3.3382 |
H14 |
-0.8804 |
-2.3159 |
-0.6990 |
|
-0.4559 |
1.0276 |
-2.3159 |
H15 |
-0.0603 |
-3.3382 |
0.5003 |
|
0.4994 |
-0.0671 |
-3.3382 |
H16 |
-1.2847 |
3.1159 |
-1.6791 |
|
-1.3032 |
1.6647 |
3.1159 |
H17 |
-1.3439 |
1.3544 |
-1.3819 |
|
-1.0007 |
1.6475 |
1.3544 |
H18 |
-2.1711 |
2.4750 |
-0.2770 |
|
0.2764 |
2.1711 |
2.4750 |
H19 |
1.2847 |
-3.1159 |
-1.6791 |
|
-1.9476 |
-0.8225 |
-3.1159 |
H20 |
1.3439 |
-1.3544 |
-1.3819 |
|
-1.6748 |
-0.9543 |
-1.3544 |
H21 |
2.1711 |
-2.4750 |
-0.2770 |
|
-0.8127 |
-2.0322 |
-2.4750 |
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 |
|
1.4716 |
1.4716 |
2.3992 |
2.3992 |
2.8606 |
2.8606 |
2.1248 |
2.1246 |
2.1248 |
2.1246 |
2.6103 |
3.3600 |
2.6103 |
3.3600 |
3.8216 |
2.4298 |
3.3165 |
3.8216 |
2.4298 |
3.3165 |
C2 |
1.4716 |
| 2.4452 |
1.5364 |
3.7491 |
2.5361 |
4.2011 |
1.1012 |
1.1005 |
2.6934 |
2.7311 |
2.1437 |
2.1619 |
4.0069 |
4.5825 |
3.4943 |
2.7077 |
2.8185 |
5.2187 |
3.7064 |
4.4378 |
C3 |
1.4716 |
2.4452 |
| 3.7491 |
1.5364 |
4.2011 |
2.5361 |
2.6934 |
2.7311 |
1.1012 |
1.1005 |
4.0069 |
4.5825 |
2.1437 |
2.1619 |
5.2187 |
3.7064 |
4.4378 |
3.4943 |
2.7077 |
2.8185 |
C4 |
2.3992 |
1.5364 |
3.7491 |
| 4.7856 |
1.5474 |
4.9761 |
2.1790 |
2.1914 |
4.1035 |
4.0912 |
1.0951 |
1.0967 |
4.8338 |
5.7579 |
2.1953 |
2.1569 |
2.1842 |
5.8857 |
4.1971 |
5.3347 |
C5 |
2.3992 |
3.7491 |
1.5364 |
4.7856 |
| 4.9761 |
1.5474 |
4.1035 |
4.0912 |
2.1790 |
2.1914 |
4.8338 |
5.7579 |
1.0951 |
1.0967 |
5.8857 |
4.1971 |
5.3347 |
2.1953 |
2.1569 |
2.1842 |
C6 |
2.8606 |
2.5361 |
4.2011 |
1.5474 |
4.9761 |
| 5.3356 |
2.7827 |
3.5041 |
4.8807 |
4.3617 |
2.1775 |
2.1922 |
4.6754 |
5.9750 |
1.0947 |
1.0916 |
1.0962 |
6.0776 |
4.5573 |
5.9592 |
C7 |
2.8606 |
4.2011 |
2.5361 |
4.9761 |
1.5474 |
5.3356 |
| 4.8807 |
4.3617 |
2.7827 |
3.5041 |
4.6754 |
5.9750 |
2.1775 |
2.1922 |
6.0776 |
4.5573 |
5.9592 |
1.0947 |
1.0916 |
1.0962 |
H8 |
2.1248 |
1.1012 |
2.6934 |
2.1790 |
4.1035 |
2.7827 |
4.8807 |
| 1.7850 |
3.0225 |
2.5142 |
3.0647 |
2.5184 |
4.2631 |
4.7969 |
3.8077 |
3.0433 |
2.6177 |
5.8741 |
4.5348 |
5.1539 |
H9 |
2.1246 |
1.1005 |
2.7311 |
2.1914 |
4.0912 |
3.5041 |
4.3617 |
1.7850 |
| 2.5142 |
3.1406 |
2.4944 |
2.5063 |
4.5973 |
4.8128 |
4.3538 |
3.7296 |
3.8245 |
5.4401 |
3.9416 |
4.3227 |
H10 |
2.1248 |
2.6934 |
1.1012 |
4.1035 |
2.1790 |
4.8807 |
2.7827 |
3.0225 |
2.5142 |
| 1.7850 |
4.2631 |
4.7969 |
3.0647 |
2.5184 |
5.8741 |
4.5348 |
5.1539 |
3.8077 |
3.0433 |
2.6177 |
H11 |
2.1246 |
2.7311 |
1.1005 |
4.0912 |
2.1914 |
4.3617 |
3.5041 |
2.5142 |
3.1406 |
1.7850 |
| 4.5973 |
4.8128 |
2.4944 |
2.5063 |
5.4401 |
3.9416 |
4.3227 |
4.3538 |
3.7296 |
3.8245 |
H12 |
2.6103 |
2.1437 |
4.0069 |
1.0951 |
4.8338 |
2.1775 |
4.6754 |
3.0647 |
2.4944 |
4.2631 |
4.5973 |
| 1.7765 |
4.9553 |
5.8560 |
2.5076 |
2.5176 |
3.0846 |
5.5343 |
3.7620 |
4.9797 |
H13 |
3.3600 |
2.1619 |
4.5825 |
1.0967 |
5.7579 |
2.1922 |
5.9750 |
2.5184 |
2.5063 |
4.7969 |
4.8128 |
1.7765 |
| 5.8560 |
6.6774 |
2.5706 |
3.0741 |
2.5156 |
6.9213 |
5.2164 |
6.2332 |
H14 |
2.6103 |
4.0069 |
2.1437 |
4.8338 |
1.0951 |
4.6754 |
2.1775 |
4.2631 |
4.5973 |
3.0647 |
2.4944 |
4.9553 |
5.8560 |
| 1.7765 |
5.5343 |
3.7620 |
4.9797 |
2.5076 |
2.5176 |
3.0846 |
H15 |
3.3600 |
4.5825 |
2.1619 |
5.7579 |
1.0967 |
5.9750 |
2.1922 |
4.7969 |
4.8128 |
2.5184 |
2.5063 |
5.8560 |
6.6774 |
1.7765 |
| 6.9213 |
5.2164 |
6.2332 |
2.5706 |
3.0741 |
2.5156 |
H16 |
3.8216 |
3.4943 |
5.2187 |
2.1953 |
5.8857 |
1.0947 |
6.0776 |
3.8077 |
4.3538 |
5.8741 |
5.4401 |
2.5076 |
2.5706 |
5.5343 |
6.9213 |
| 1.7873 |
1.7783 |
6.7406 |
5.1943 |
6.7206 |
H17 |
2.4298 |
2.7077 |
3.7064 |
2.1569 |
4.1971 |
1.0916 |
4.5573 |
3.0433 |
3.7296 |
4.5348 |
3.9416 |
2.5176 |
3.0741 |
3.7620 |
5.2164 |
1.7873 |
| 1.7779 |
5.1943 |
3.8160 |
5.3141 |
H18 |
3.3165 |
2.8185 |
4.4378 |
2.1842 |
5.3347 |
1.0962 |
5.9592 |
2.6177 |
3.8245 |
5.1539 |
4.3227 |
3.0846 |
2.5156 |
4.9797 |
6.2332 |
1.7783 |
1.7779 |
| 6.7206 |
5.3141 |
6.5846 |
H19 |
3.8216 |
5.2187 |
3.4943 |
5.8857 |
2.1953 |
6.0776 |
1.0947 |
5.8741 |
5.4401 |
3.8077 |
4.3538 |
5.5343 |
6.9213 |
2.5076 |
2.5706 |
6.7406 |
5.1943 |
6.7206 |
| 1.7873 |
1.7783 |
H20 |
2.4298 |
3.7064 |
2.7077 |
4.1971 |
2.1569 |
4.5573 |
1.0916 |
4.5348 |
3.9416 |
3.0433 |
3.7296 |
3.7620 |
5.2164 |
2.5176 |
3.0741 |
5.1943 |
3.8160 |
5.3141 |
1.7873 |
| 1.7779 |
H21 |
3.3165 |
4.4378 |
2.8185 |
5.3347 |
2.1842 |
5.9592 |
1.0962 |
5.1539 |
4.3227 |
2.6177 |
3.8245 |
4.9797 |
6.2332 |
3.0846 |
2.5156 |
6.7206 |
5.3141 |
6.5846 |
1.7783 |
1.7779 |
|
Maximum atom distance is 6.9213Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C4 |
105.779 |
|
O1 |
C3 |
C5 |
105.779 |
C2 |
O1 |
C3 |
112.353 |
|
C2 |
C4 |
C6 |
110.652 |
C3 |
C5 |
C7 |
110.652 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H8 |
110.532 |
|
O1 |
C2 |
H9 |
110.547 |
O1 |
C3 |
H10 |
110.532 |
|
O1 |
C3 |
H11 |
110.547 |
C2 |
C4 |
H12 |
107.921 |
|
C2 |
C4 |
H13 |
109.237 |
C3 |
C5 |
H14 |
107.921 |
|
C3 |
C5 |
H15 |
109.237 |
C4 |
C2 |
H8 |
110.317 |
|
C4 |
C2 |
H9 |
111.338 |
C4 |
C6 |
H16 |
111.234 |
|
C4 |
C6 |
H17 |
108.399 |
C4 |
C6 |
H18 |
110.261 |
|
C5 |
C3 |
H10 |
110.317 |
C5 |
C3 |
H11 |
111.338 |
|
C5 |
C7 |
H19 |
111.234 |
C5 |
C7 |
H20 |
108.399 |
|
C5 |
C7 |
H21 |
110.261 |
C6 |
C4 |
H12 |
109.799 |
|
C6 |
C4 |
H13 |
110.859 |
C7 |
C5 |
H14 |
109.799 |
|
C7 |
C5 |
H15 |
110.859 |
H8 |
C2 |
H9 |
108.336 |
|
H10 |
C3 |
H11 |
108.336 |
H12 |
C4 |
H13 |
108.293 |
|
H14 |
C5 |
H15 |
108.293 |
H16 |
C6 |
H17 |
109.680 |
|
H16 |
C6 |
H18 |
108.520 |
H17 |
C6 |
H18 |
108.713 |
|
H19 |
C7 |
H20 |
109.680 |
H19 |
C7 |
H21 |
108.520 |
|
H20 |
C7 |
H21 |
108.713 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.