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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3LYP/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3685 |
|
0.3685 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2236 |
-0.4249 |
|
-0.4249 |
0.0000 |
1.2236 |
| C3 |
0.0000 |
-1.2236 |
-0.4249 |
|
-0.4249 |
0.0000 |
-1.2236 |
| C4 |
0.0000 |
2.4128 |
0.5390 |
|
0.5390 |
0.0000 |
2.4128 |
| C5 |
0.0000 |
-2.4128 |
0.5390 |
|
0.5390 |
0.0000 |
-2.4128 |
| C6 |
0.0000 |
3.7666 |
-0.2023 |
|
-0.2023 |
0.0000 |
3.7666 |
| C7 |
0.0000 |
-3.7666 |
-0.2023 |
|
-0.2023 |
0.0000 |
-3.7666 |
| H8 |
0.8933 |
1.2504 |
-1.0756 |
|
-1.0756 |
0.8933 |
1.2504 |
| H9 |
-0.8933 |
1.2504 |
-1.0756 |
|
-1.0756 |
-0.8933 |
1.2504 |
| H10 |
-0.8933 |
-1.2504 |
-1.0756 |
|
-1.0756 |
-0.8933 |
-1.2504 |
| H11 |
0.8933 |
-1.2504 |
-1.0756 |
|
-1.0756 |
0.8933 |
-1.2504 |
| H12 |
0.8816 |
2.3351 |
1.1890 |
|
1.1890 |
0.8816 |
2.3351 |
| H13 |
-0.8816 |
2.3351 |
1.1890 |
|
1.1890 |
-0.8816 |
2.3351 |
| H14 |
-0.8816 |
-2.3351 |
1.1890 |
|
1.1890 |
-0.8816 |
-2.3351 |
| H15 |
0.8816 |
-2.3351 |
1.1890 |
|
1.1890 |
0.8816 |
-2.3351 |
| H16 |
0.0000 |
4.6011 |
0.5102 |
|
0.5102 |
0.0000 |
4.6011 |
| H17 |
-0.8880 |
3.8726 |
-0.8409 |
|
-0.8409 |
-0.8880 |
3.8726 |
| H18 |
0.8880 |
3.8726 |
-0.8409 |
|
-0.8409 |
0.8880 |
3.8726 |
| H19 |
0.0000 |
-4.6011 |
0.5102 |
|
0.5102 |
0.0000 |
-4.6011 |
| H20 |
0.8880 |
-3.8726 |
-0.8409 |
|
-0.8409 |
0.8880 |
-3.8726 |
| H21 |
-0.8880 |
-3.8726 |
-0.8409 |
|
-0.8409 |
-0.8880 |
-3.8726 |
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 |
|
1.4583 |
1.4583 |
2.4188 |
2.4188 |
3.8096 |
3.8096 |
2.1088 |
2.1088 |
2.1088 |
2.1088 |
2.6273 |
2.6273 |
2.6273 |
2.6273 |
4.6033 |
4.1531 |
4.1531 |
4.6033 |
4.1531 |
4.1531 |
| C2 |
1.4583 |
| 2.4471 |
1.5308 |
3.7619 |
2.5527 |
4.9951 |
1.1055 |
1.1055 |
2.7096 |
2.7096 |
2.1488 |
2.1488 |
4.0057 |
4.0057 |
3.5046 |
2.8247 |
2.8247 |
5.8992 |
5.1896 |
5.1896 |
| C3 |
1.4583 |
2.4471 |
| 3.7619 |
1.5308 |
4.9951 |
2.5527 |
2.7096 |
2.7096 |
1.1055 |
1.1055 |
4.0057 |
4.0057 |
2.1488 |
2.1488 |
5.8992 |
5.1896 |
5.1896 |
3.5046 |
2.8247 |
2.8247 |
| C4 |
2.4188 |
1.5308 |
3.7619 |
| 4.8255 |
1.5434 |
6.2236 |
2.1808 |
2.1808 |
4.1016 |
4.1016 |
1.0981 |
1.0981 |
4.8725 |
4.8725 |
2.1885 |
2.1963 |
2.1963 |
7.0139 |
6.4960 |
6.4960 |
| C5 |
2.4188 |
3.7619 |
1.5308 |
4.8255 |
| 6.2236 |
1.5434 |
4.1016 |
4.1016 |
2.1808 |
2.1808 |
4.8725 |
4.8725 |
1.0981 |
1.0981 |
7.0139 |
6.4960 |
6.4960 |
2.1885 |
2.1963 |
2.1963 |
| C6 |
3.8096 |
2.5527 |
4.9951 |
1.5434 |
6.2236 |
| 7.5331 |
2.8093 |
2.8093 |
5.1701 |
5.1701 |
2.1822 |
2.1822 |
6.3200 |
6.3200 |
1.0972 |
1.0989 |
1.0989 |
8.3979 |
7.7170 |
7.7170 |
| C7 |
3.8096 |
4.9951 |
2.5527 |
6.2236 |
1.5434 |
7.5331 |
| 5.1701 |
5.1701 |
2.8093 |
2.8093 |
6.3200 |
6.3200 |
2.1822 |
2.1822 |
8.3979 |
7.7170 |
7.7170 |
1.0972 |
1.0989 |
1.0989 |
| H8 |
2.1088 |
1.1055 |
2.7096 |
2.1808 |
4.1016 |
2.8093 |
5.1701 |
| 1.7866 |
3.0734 |
2.5008 |
2.5110 |
3.0749 |
4.5972 |
4.2407 |
3.8131 |
3.1787 |
2.6327 |
6.1280 |
5.1283 |
5.4289 |
| H9 |
2.1088 |
1.1055 |
2.7096 |
2.1808 |
4.1016 |
2.8093 |
5.1701 |
1.7866 |
| 2.5008 |
3.0734 |
3.0749 |
2.5110 |
4.2407 |
4.5972 |
3.8131 |
2.6327 |
3.1787 |
6.1280 |
5.4289 |
5.1283 |
| H10 |
2.1088 |
2.7096 |
1.1055 |
4.1016 |
2.1808 |
5.1701 |
2.8093 |
3.0734 |
2.5008 |
| 1.7866 |
4.5972 |
4.2407 |
2.5110 |
3.0749 |
6.1280 |
5.1283 |
5.4289 |
3.8131 |
3.1787 |
2.6327 |
| H11 |
2.1088 |
2.7096 |
1.1055 |
4.1016 |
2.1808 |
5.1701 |
2.8093 |
2.5008 |
3.0734 |
1.7866 |
| 4.2407 |
4.5972 |
3.0749 |
2.5110 |
6.1280 |
5.4289 |
5.1283 |
3.8131 |
2.6327 |
3.1787 |
| H12 |
2.6273 |
2.1488 |
4.0057 |
1.0981 |
4.8725 |
2.1822 |
6.3200 |
2.5110 |
3.0749 |
4.5972 |
4.2407 |
| 1.7632 |
4.9919 |
4.6701 |
2.5245 |
3.1009 |
2.5465 |
7.0248 |
6.5311 |
6.7666 |
| H13 |
2.6273 |
2.1488 |
4.0057 |
1.0981 |
4.8725 |
2.1822 |
6.3200 |
3.0749 |
2.5110 |
4.2407 |
4.5972 |
1.7632 |
| 4.6701 |
4.9919 |
2.5245 |
2.5465 |
3.1009 |
7.0248 |
6.7666 |
6.5311 |
| H14 |
2.6273 |
4.0057 |
2.1488 |
4.8725 |
1.0981 |
6.3200 |
2.1822 |
4.5972 |
4.2407 |
2.5110 |
3.0749 |
4.9919 |
4.6701 |
| 1.7632 |
7.0248 |
6.5311 |
6.7666 |
2.5245 |
3.1009 |
2.5465 |
| H15 |
2.6273 |
4.0057 |
2.1488 |
4.8725 |
1.0981 |
6.3200 |
2.1822 |
4.2407 |
4.5972 |
3.0749 |
2.5110 |
4.6701 |
4.9919 |
1.7632 |
| 7.0248 |
6.7666 |
6.5311 |
2.5245 |
2.5465 |
3.1009 |
| H16 |
4.6033 |
3.5046 |
5.8992 |
2.1885 |
7.0139 |
1.0972 |
8.3979 |
3.8131 |
3.8131 |
6.1280 |
6.1280 |
2.5245 |
2.5245 |
7.0248 |
7.0248 |
| 1.7733 |
1.7733 |
9.2022 |
8.6265 |
8.6265 |
| H17 |
4.1531 |
2.8247 |
5.1896 |
2.1963 |
6.4960 |
1.0989 |
7.7170 |
3.1787 |
2.6327 |
5.1283 |
5.4289 |
3.1009 |
2.5465 |
6.5311 |
6.7666 |
1.7733 |
| 1.7759 |
8.6265 |
7.9461 |
7.7451 |
| H18 |
4.1531 |
2.8247 |
5.1896 |
2.1963 |
6.4960 |
1.0989 |
7.7170 |
2.6327 |
3.1787 |
5.4289 |
5.1283 |
2.5465 |
3.1009 |
6.7666 |
6.5311 |
1.7733 |
1.7759 |
| 8.6265 |
7.7451 |
7.9461 |
| H19 |
4.6033 |
5.8992 |
3.5046 |
7.0139 |
2.1885 |
8.3979 |
1.0972 |
6.1280 |
6.1280 |
3.8131 |
3.8131 |
7.0248 |
7.0248 |
2.5245 |
2.5245 |
9.2022 |
8.6265 |
8.6265 |
| 1.7733 |
1.7733 |
| H20 |
4.1531 |
5.1896 |
2.8247 |
6.4960 |
2.1963 |
7.7170 |
1.0989 |
5.1283 |
5.4289 |
3.1787 |
2.6327 |
6.5311 |
6.7666 |
3.1009 |
2.5465 |
8.6265 |
7.9461 |
7.7451 |
1.7733 |
| 1.7759 |
| H21 |
4.1531 |
5.1896 |
2.8247 |
6.4960 |
2.1963 |
7.7170 |
1.0989 |
5.4289 |
5.1283 |
2.6327 |
3.1787 |
6.7666 |
6.5311 |
2.5465 |
3.1009 |
8.6265 |
7.7451 |
7.9461 |
1.7733 |
1.7759 |
|
Maximum atom distance is 9.2022Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.013 |
|
O1 |
C3 |
C5 |
108.013 |
|
C2 |
O1 |
C3 |
114.077 |
|
C2 |
C4 |
C6 |
112.273 |
|
C3 |
C5 |
C7 |
112.273 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
109.913 |
|
O1 |
C2 |
H9 |
109.913 |
|
O1 |
C3 |
H10 |
109.913 |
|
O1 |
C3 |
H11 |
109.913 |
|
C2 |
C4 |
H12 |
108.528 |
|
C2 |
C4 |
H13 |
108.528 |
|
C3 |
C5 |
H14 |
108.528 |
|
C3 |
C5 |
H15 |
108.528 |
|
C4 |
C2 |
H8 |
110.596 |
|
C4 |
C2 |
H9 |
110.596 |
|
C4 |
C6 |
H16 |
110.812 |
|
C4 |
C6 |
H17 |
111.328 |
|
C4 |
C6 |
H18 |
111.328 |
|
C5 |
C3 |
H10 |
110.596 |
|
C5 |
C3 |
H11 |
110.596 |
|
C5 |
C7 |
H19 |
110.812 |
|
C5 |
C7 |
H20 |
111.328 |
|
C5 |
C7 |
H21 |
111.328 |
|
C6 |
C4 |
H12 |
110.264 |
|
C6 |
C4 |
H13 |
110.264 |
|
C7 |
C5 |
H14 |
110.264 |
|
C7 |
C5 |
H15 |
110.264 |
|
H8 |
C2 |
H9 |
107.815 |
|
H10 |
C3 |
H11 |
107.815 |
|
H12 |
C4 |
H13 |
106.808 |
|
H14 |
C5 |
H15 |
106.808 |
|
H16 |
C6 |
H17 |
107.697 |
|
H16 |
C6 |
H18 |
107.697 |
|
H17 |
C6 |
H18 |
107.812 |
|
H19 |
C7 |
H20 |
107.697 |
|
H19 |
C7 |
H21 |
107.697 |
|
H20 |
C7 |
H21 |
107.812 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.