|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
MP2/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1049 |
|
0.1014 |
-0.0266 |
0.0000 |
| C2 |
0.0295 |
1.1690 |
0.8946 |
|
0.8580 |
-0.2551 |
1.1690 |
| C3 |
-0.0295 |
-1.1690 |
0.8946 |
|
0.8729 |
-0.1980 |
-1.1690 |
| C4 |
0.0000 |
2.3640 |
-0.0388 |
|
-0.0376 |
0.0098 |
2.3640 |
| C5 |
0.0000 |
-2.3640 |
-0.0388 |
|
-0.0376 |
0.0098 |
-2.3640 |
| C6 |
-1.2746 |
2.3982 |
-0.8766 |
|
-0.5253 |
1.4550 |
2.3982 |
| C7 |
1.2746 |
-2.3982 |
-0.8766 |
|
-1.1707 |
-1.0111 |
-2.3982 |
| H8 |
-0.8393 |
1.1915 |
1.5708 |
|
1.7321 |
0.4142 |
1.1915 |
| H9 |
0.9337 |
1.1807 |
1.5207 |
|
1.2347 |
-1.2884 |
1.1807 |
| H10 |
0.8393 |
-1.1915 |
1.5708 |
|
1.3071 |
-1.2097 |
-1.1915 |
| H11 |
-0.9337 |
-1.1807 |
1.5207 |
|
1.7075 |
0.5183 |
-1.1807 |
| H12 |
0.8778 |
2.3145 |
-0.6881 |
|
-0.8880 |
-0.6750 |
2.3145 |
| H13 |
0.0918 |
3.2750 |
0.5593 |
|
0.5178 |
-0.2304 |
3.2750 |
| H14 |
-0.8778 |
-2.3145 |
-0.6881 |
|
-0.4434 |
1.0235 |
-2.3145 |
| H15 |
-0.0918 |
-3.2750 |
0.5593 |
|
0.5643 |
-0.0528 |
-3.2750 |
| H16 |
-1.2780 |
3.2470 |
-1.5616 |
|
-1.1871 |
1.6318 |
3.2470 |
| H17 |
-1.3661 |
1.4823 |
-1.4592 |
|
-1.0658 |
1.6910 |
1.4823 |
| H18 |
-2.1561 |
2.4795 |
-0.2366 |
|
0.3171 |
2.1457 |
2.4795 |
| H19 |
1.2780 |
-3.2470 |
-1.5616 |
|
-1.8343 |
-0.8409 |
-3.2470 |
| H20 |
1.3661 |
-1.4823 |
-1.4592 |
|
-1.7576 |
-0.9520 |
-1.4823 |
| H21 |
2.1561 |
-2.4795 |
-0.2366 |
|
-0.7748 |
-2.0259 |
-2.4795 |
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 |
|
1.4111 |
1.4111 |
2.3684 |
2.3684 |
2.8877 |
2.8877 |
2.0671 |
2.0665 |
2.0671 |
2.0665 |
2.5993 |
3.3076 |
2.5993 |
3.3076 |
3.8669 |
2.5514 |
3.3035 |
3.8669 |
2.5514 |
3.3035 |
| C2 |
1.4111 |
| 2.3388 |
1.5166 |
3.6544 |
2.5196 |
4.1728 |
1.1012 |
1.0999 |
2.5855 |
2.6156 |
2.1300 |
2.1334 |
3.9324 |
4.4583 |
3.4728 |
2.7543 |
2.7881 |
5.2051 |
3.7890 |
4.3719 |
| C3 |
1.4111 |
2.3388 |
| 3.6544 |
1.5166 |
4.1728 |
2.5196 |
2.5855 |
2.6156 |
1.1012 |
1.0999 |
3.9324 |
4.4583 |
2.1300 |
2.1334 |
5.2051 |
3.7890 |
4.3719 |
3.4728 |
2.7543 |
2.7881 |
| C4 |
2.3684 |
1.5166 |
3.6544 |
| 4.7280 |
1.5256 |
5.0005 |
2.1611 |
2.1689 |
3.9921 |
3.9836 |
1.0930 |
1.0936 |
4.8043 |
5.6714 |
2.1753 |
2.1589 |
2.1682 |
5.9528 |
4.3218 |
5.3054 |
| C5 |
2.3684 |
3.6544 |
1.5166 |
4.7280 |
| 5.0005 |
1.5256 |
3.9921 |
3.9836 |
2.1611 |
2.1689 |
4.8043 |
5.6714 |
1.0930 |
1.0936 |
5.9528 |
4.3218 |
5.3054 |
2.1753 |
2.1589 |
2.1682 |
| C6 |
2.8877 |
2.5196 |
4.1728 |
1.5256 |
5.0005 |
| 5.4317 |
2.7632 |
3.4793 |
4.8315 |
4.3210 |
2.1623 |
2.1673 |
4.7331 |
5.9704 |
1.0908 |
1.0893 |
1.0923 |
6.2332 |
4.7298 |
5.9975 |
| C7 |
2.8877 |
4.1728 |
2.5196 |
5.0005 |
1.5256 |
5.4317 |
| 4.8315 |
4.3210 |
2.7632 |
3.4793 |
4.7331 |
5.9704 |
2.1623 |
2.1673 |
6.2332 |
4.7298 |
5.9975 |
1.0908 |
1.0893 |
1.0923 |
| H8 |
2.0671 |
1.1012 |
2.5855 |
2.1611 |
3.9921 |
2.7632 |
4.8315 |
| 1.7738 |
2.9149 |
2.3746 |
3.0516 |
2.4962 |
4.1709 |
4.6402 |
3.7722 |
3.0892 |
2.5806 |
5.8305 |
4.6037 |
5.0710 |
| H9 |
2.0665 |
1.0999 |
2.6156 |
2.1689 |
3.9836 |
3.4793 |
4.3210 |
1.7738 |
| 2.3746 |
3.0106 |
2.4834 |
2.4534 |
4.5141 |
4.6722 |
4.3199 |
3.7762 |
3.7844 |
5.4059 |
4.0198 |
4.2402 |
| H10 |
2.0671 |
2.5855 |
1.1012 |
3.9921 |
2.1611 |
4.8315 |
2.7632 |
2.9149 |
2.3746 |
| 1.7738 |
4.1709 |
4.6402 |
3.0516 |
2.4962 |
5.8305 |
4.6037 |
5.0710 |
3.7722 |
3.0892 |
2.5806 |
| H11 |
2.0665 |
2.6156 |
1.0999 |
3.9836 |
2.1689 |
4.3210 |
3.4793 |
2.3746 |
3.0106 |
1.7738 |
| 4.5141 |
4.6722 |
2.4834 |
2.4534 |
5.4059 |
4.0198 |
4.2402 |
4.3199 |
3.7762 |
3.7844 |
| H12 |
2.5993 |
2.1300 |
3.9324 |
1.0930 |
4.8043 |
2.1623 |
4.7331 |
3.0516 |
2.4834 |
4.1709 |
4.5141 |
| 1.7596 |
4.9508 |
5.8085 |
2.5060 |
2.5144 |
3.0717 |
5.6439 |
3.9050 |
4.9820 |
| H13 |
3.3076 |
2.1334 |
4.4583 |
1.0936 |
5.6714 |
2.1673 |
5.9704 |
2.4962 |
2.4534 |
4.6402 |
4.6722 |
1.7596 |
| 5.8085 |
6.5525 |
2.5249 |
3.0681 |
2.5138 |
6.9600 |
5.3226 |
6.1651 |
| H14 |
2.5993 |
3.9324 |
2.1300 |
4.8043 |
1.0930 |
4.7331 |
2.1623 |
4.1709 |
4.5141 |
3.0516 |
2.4834 |
4.9508 |
5.8085 |
| 1.7596 |
5.6439 |
3.9050 |
4.9820 |
2.5060 |
2.5144 |
3.0717 |
| H15 |
3.3076 |
4.4583 |
2.1334 |
5.6714 |
1.0936 |
5.9704 |
2.1673 |
4.6402 |
4.6722 |
2.4962 |
2.4534 |
5.8085 |
6.5525 |
1.7596 |
| 6.9600 |
5.3226 |
6.1651 |
2.5249 |
3.0681 |
2.5138 |
| H16 |
3.8669 |
3.4728 |
5.2051 |
2.1753 |
5.9528 |
1.0908 |
6.2332 |
3.7722 |
4.3199 |
5.8305 |
5.4059 |
2.5060 |
2.5249 |
5.6439 |
6.9600 |
| 1.7698 |
1.7652 |
6.9788 |
5.4192 |
6.8074 |
| H17 |
2.5514 |
2.7543 |
3.7890 |
2.1589 |
4.3218 |
1.0893 |
4.7298 |
3.0892 |
3.7762 |
4.6037 |
4.0198 |
2.5144 |
3.0681 |
3.9050 |
5.3226 |
1.7698 |
| 1.7644 |
5.4192 |
4.0316 |
5.4402 |
| H18 |
3.3035 |
2.7881 |
4.3719 |
2.1682 |
5.3054 |
1.0923 |
5.9975 |
2.5806 |
3.7844 |
5.0710 |
4.2402 |
3.0717 |
2.5138 |
4.9820 |
6.1651 |
1.7652 |
1.7644 |
| 6.8074 |
5.4402 |
6.5716 |
| H19 |
3.8669 |
5.2051 |
3.4728 |
5.9528 |
2.1753 |
6.2332 |
1.0908 |
5.8305 |
5.4059 |
3.7722 |
4.3199 |
5.6439 |
6.9600 |
2.5060 |
2.5249 |
6.9788 |
5.4192 |
6.8074 |
| 1.7698 |
1.7652 |
| H20 |
2.5514 |
3.7890 |
2.7543 |
4.3218 |
2.1589 |
4.7298 |
1.0893 |
4.6037 |
4.0198 |
3.0892 |
3.7762 |
3.9050 |
5.3226 |
2.5144 |
3.0681 |
5.4192 |
4.0316 |
5.4402 |
1.7698 |
| 1.7644 |
| H21 |
3.3035 |
4.3719 |
2.7881 |
5.3054 |
2.1682 |
5.9975 |
1.0923 |
5.0710 |
4.2402 |
2.5806 |
3.7844 |
4.9820 |
6.1651 |
3.0717 |
2.5138 |
6.8074 |
5.4402 |
6.5716 |
1.7652 |
1.7644 |
|
Maximum atom distance is 6.9788Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
107.931 |
|
O1 |
C3 |
C5 |
107.931 |
|
C2 |
O1 |
C3 |
111.933 |
|
C2 |
C4 |
C6 |
111.830 |
|
C3 |
C5 |
C7 |
111.830 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
110.124 |
|
O1 |
C2 |
H9 |
110.155 |
|
O1 |
C3 |
H10 |
110.124 |
|
O1 |
C3 |
H11 |
110.155 |
|
C2 |
C4 |
H12 |
108.319 |
|
C2 |
C4 |
H13 |
108.547 |
|
C3 |
C5 |
H14 |
108.319 |
|
C3 |
C5 |
H15 |
108.547 |
|
C4 |
C2 |
H8 |
110.274 |
|
C4 |
C2 |
H9 |
110.974 |
|
C4 |
C6 |
H16 |
111.401 |
|
C4 |
C6 |
H17 |
110.184 |
|
C4 |
C6 |
H18 |
110.740 |
|
C5 |
C3 |
H10 |
110.274 |
|
C5 |
C3 |
H11 |
110.974 |
|
C5 |
C7 |
H19 |
111.401 |
|
C5 |
C7 |
H20 |
110.184 |
|
C5 |
C7 |
H21 |
110.740 |
|
C6 |
C4 |
H12 |
110.231 |
|
C6 |
C4 |
H13 |
110.595 |
|
C7 |
C5 |
H14 |
110.231 |
|
C7 |
C5 |
H15 |
110.595 |
|
H8 |
C2 |
H9 |
107.394 |
|
H10 |
C3 |
H11 |
107.394 |
|
H12 |
C4 |
H13 |
107.171 |
|
H14 |
C5 |
H15 |
107.171 |
|
H16 |
C6 |
H17 |
108.544 |
|
H16 |
C6 |
H18 |
107.912 |
|
H17 |
C6 |
H18 |
107.950 |
|
H19 |
C7 |
H20 |
108.544 |
|
H19 |
C7 |
H21 |
107.912 |
|
H20 |
C7 |
H21 |
107.950 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.