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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)
1A C2
1910171554
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 INChIKey=POLCUAVZOMRGSN-UHFFFAOYSA-N
MP2/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1093 |
|
0.1058 |
-0.0274 |
-0.0000 |
| C2 |
0.0034 |
1.1823 |
0.9042 |
|
0.8746 |
-0.2298 |
1.1823 |
| C3 |
-0.0034 |
-1.1823 |
0.9042 |
|
0.8763 |
-0.2233 |
-1.1823 |
| C4 |
0.0000 |
2.3813 |
-0.0228 |
|
-0.0221 |
0.0057 |
2.3813 |
| C5 |
0.0000 |
-2.3813 |
-0.0228 |
|
-0.0221 |
0.0057 |
-2.3813 |
| C6 |
-1.2444 |
2.4407 |
-0.9018 |
|
-0.5613 |
1.4306 |
2.4407 |
| C7 |
1.2444 |
-2.4407 |
-0.9018 |
|
-1.1848 |
-0.9788 |
-2.4407 |
| H8 |
-0.8852 |
1.1949 |
1.5515 |
|
1.7238 |
0.4683 |
1.1949 |
| H9 |
0.8917 |
1.1909 |
1.5494 |
|
1.2766 |
-1.2514 |
1.1909 |
| H10 |
0.8852 |
-1.1949 |
1.5515 |
|
1.2803 |
-1.2457 |
-1.1949 |
| H11 |
-0.8917 |
-1.1909 |
1.5494 |
|
1.7234 |
0.4751 |
-1.1909 |
| H12 |
0.8989 |
2.3411 |
-0.6419 |
|
-0.8466 |
-0.7094 |
2.3411 |
| H13 |
0.0723 |
3.2831 |
0.5916 |
|
0.5547 |
-0.2182 |
3.2831 |
| H14 |
-0.8989 |
-2.3411 |
-0.6419 |
|
-0.3963 |
1.0310 |
-2.3411 |
| H15 |
-0.0723 |
-3.2831 |
0.5916 |
|
0.5909 |
-0.0782 |
-3.2831 |
| H16 |
-1.2264 |
3.3203 |
-1.5455 |
|
-1.1890 |
1.5744 |
3.3203 |
| H17 |
-1.3112 |
1.5549 |
-1.5307 |
|
-1.1534 |
1.6528 |
1.5549 |
| H18 |
-2.1467 |
2.4910 |
-0.2894 |
|
0.2576 |
2.1507 |
2.4910 |
| H19 |
1.2264 |
-3.3203 |
-1.5455 |
|
-1.8035 |
-0.8001 |
-3.3203 |
| H20 |
1.3112 |
-1.5549 |
-1.5307 |
|
-1.8103 |
-0.8859 |
-1.5549 |
| H21 |
2.1467 |
-2.4910 |
-0.2894 |
|
-0.8180 |
-2.0057 |
-2.4910 |
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 |
|
1.4248 |
1.4248 |
2.3849 |
2.3849 |
2.9202 |
2.9202 |
2.0716 |
2.0706 |
2.0716 |
2.0706 |
2.6178 |
3.3192 |
2.6178 |
3.3192 |
3.9073 |
2.6127 |
3.3124 |
3.9073 |
2.6127 |
3.3124 |
| C2 |
1.4248 |
| 2.3647 |
1.5155 |
3.6822 |
2.5303 |
4.2342 |
1.0994 |
1.0979 |
2.6169 |
2.6172 |
2.1296 |
2.1251 |
3.9521 |
4.4771 |
3.4763 |
2.7921 |
2.7857 |
5.2698 |
3.8899 |
4.4172 |
| C3 |
1.4248 |
2.3647 |
| 3.6822 |
1.5155 |
4.2342 |
2.5303 |
2.6169 |
2.6172 |
1.0994 |
1.0979 |
3.9521 |
4.4771 |
2.1296 |
2.1251 |
5.2698 |
3.8899 |
4.4172 |
3.4763 |
2.7921 |
2.7857 |
| C4 |
2.3849 |
1.5155 |
3.6822 |
| 4.7626 |
1.5247 |
5.0569 |
2.1609 |
2.1642 |
4.0064 |
4.0034 |
1.0922 |
1.0937 |
4.8468 |
5.6981 |
2.1690 |
2.1624 |
2.1659 |
6.0275 |
4.4143 |
5.3309 |
| C5 |
2.3849 |
3.6822 |
1.5155 |
4.7626 |
| 5.0569 |
1.5247 |
4.0064 |
4.0034 |
2.1609 |
2.1642 |
4.8468 |
5.6981 |
1.0922 |
1.0937 |
6.0275 |
4.4143 |
5.3309 |
2.1690 |
2.1624 |
2.1659 |
| C6 |
2.9202 |
2.5303 |
4.2342 |
1.5247 |
5.0569 |
| 5.4792 |
2.7749 |
3.4833 |
4.8756 |
4.3956 |
2.1613 |
2.1619 |
4.8012 |
6.0304 |
1.0902 |
1.0884 |
1.0916 |
6.3014 |
4.7844 |
6.0163 |
| C7 |
2.9202 |
4.2342 |
2.5303 |
5.0569 |
1.5247 |
5.4792 |
| 4.8756 |
4.3956 |
2.7749 |
3.4833 |
4.8012 |
6.0304 |
2.1613 |
2.1619 |
6.3014 |
4.7844 |
6.0163 |
1.0902 |
1.0884 |
1.0916 |
| H8 |
2.0716 |
1.0994 |
2.6169 |
2.1609 |
4.0064 |
2.7749 |
4.8756 |
| 1.7769 |
2.9742 |
2.3858 |
3.0509 |
2.4898 |
4.1611 |
4.6514 |
3.7717 |
3.1323 |
2.5808 |
5.8684 |
4.6782 |
5.1154 |
| H9 |
2.0706 |
1.0979 |
2.6172 |
2.1642 |
4.0034 |
3.4833 |
4.3956 |
1.7769 |
| 2.3858 |
2.9755 |
2.4748 |
2.4426 |
4.5258 |
4.6759 |
4.3127 |
3.8042 |
3.7819 |
5.4810 |
4.1475 |
4.3026 |
| H10 |
2.0716 |
2.6169 |
1.0994 |
4.0064 |
2.1609 |
4.8756 |
2.7749 |
2.9742 |
2.3858 |
| 1.7769 |
4.1611 |
4.6514 |
3.0509 |
2.4898 |
5.8684 |
4.6782 |
5.1154 |
3.7717 |
3.1323 |
2.5808 |
| H11 |
2.0706 |
2.6172 |
1.0979 |
4.0034 |
2.1642 |
4.3956 |
3.4833 |
2.3858 |
2.9755 |
1.7769 |
| 4.5258 |
4.6759 |
2.4748 |
2.4426 |
5.4810 |
4.1475 |
4.3026 |
4.3127 |
3.8042 |
3.7819 |
| H12 |
2.6178 |
2.1296 |
3.9521 |
1.0922 |
4.8468 |
2.1613 |
4.8012 |
3.0509 |
2.4748 |
4.1611 |
4.5258 |
| 1.7585 |
5.0154 |
5.8392 |
2.5084 |
2.5085 |
3.0695 |
5.7424 |
4.0172 |
5.0030 |
| H13 |
3.3192 |
2.1251 |
4.4771 |
1.0937 |
5.6981 |
2.1619 |
6.0304 |
2.4898 |
2.4426 |
4.6514 |
4.6759 |
1.7585 |
| 5.8392 |
6.5679 |
2.5011 |
3.0668 |
2.5155 |
7.0360 |
5.4263 |
6.1984 |
| H14 |
2.6178 |
3.9521 |
2.1296 |
4.8468 |
1.0922 |
4.8012 |
2.1613 |
4.1611 |
4.5258 |
3.0509 |
2.4748 |
5.0154 |
5.8392 |
| 1.7585 |
5.7424 |
4.0172 |
5.0030 |
2.5084 |
2.5085 |
3.0695 |
| H15 |
3.3192 |
4.4771 |
2.1251 |
5.6981 |
1.0937 |
6.0304 |
2.1619 |
4.6514 |
4.6759 |
2.4898 |
2.4426 |
5.8392 |
6.5679 |
1.7585 |
| 7.0360 |
5.4263 |
6.1984 |
2.5011 |
3.0668 |
2.5155 |
| H16 |
3.9073 |
3.4763 |
5.2698 |
2.1690 |
6.0275 |
1.0902 |
6.3014 |
3.7717 |
4.3127 |
5.8684 |
5.4810 |
2.5084 |
2.5011 |
5.7424 |
7.0360 |
| 1.7676 |
1.7642 |
7.0791 |
5.4961 |
6.8357 |
| H17 |
2.6127 |
2.7921 |
3.8899 |
2.1624 |
4.4143 |
1.0884 |
4.7844 |
3.1323 |
3.8042 |
4.6782 |
4.1475 |
2.5085 |
3.0668 |
4.0172 |
5.4263 |
1.7676 |
| 1.7649 |
5.4961 |
4.0678 |
5.4650 |
| H18 |
3.3124 |
2.7857 |
4.4172 |
2.1659 |
5.3309 |
1.0916 |
6.0163 |
2.5808 |
3.7819 |
5.1154 |
4.3026 |
3.0695 |
2.5155 |
5.0030 |
6.1984 |
1.7642 |
1.7649 |
| 6.8357 |
5.4650 |
6.5767 |
| H19 |
3.9073 |
5.2698 |
3.4763 |
6.0275 |
2.1690 |
6.3014 |
1.0902 |
5.8684 |
5.4810 |
3.7717 |
4.3127 |
5.7424 |
7.0360 |
2.5084 |
2.5011 |
7.0791 |
5.4961 |
6.8357 |
| 1.7676 |
1.7642 |
| H20 |
2.6127 |
3.8899 |
2.7921 |
4.4143 |
2.1624 |
4.7844 |
1.0884 |
4.6782 |
4.1475 |
3.1323 |
3.8042 |
4.0172 |
5.4263 |
2.5085 |
3.0668 |
5.4961 |
4.0678 |
5.4650 |
1.7676 |
| 1.7649 |
| H21 |
3.3124 |
4.4172 |
2.7857 |
5.3309 |
2.1659 |
6.0163 |
1.0916 |
5.1154 |
4.3026 |
2.5808 |
3.7819 |
5.0030 |
6.1984 |
3.0695 |
2.5155 |
6.8357 |
5.4650 |
6.5767 |
1.7642 |
1.7649 |
|
Maximum atom distance is 7.0791Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.372 |
|
O1 |
C3 |
C5 |
108.372 |
|
C2 |
O1 |
C3 |
112.168 |
|
C2 |
C4 |
C6 |
112.661 |
|
C3 |
C5 |
C7 |
112.661 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
109.638 |
|
O1 |
C2 |
H9 |
109.650 |
|
O1 |
C3 |
H10 |
109.638 |
|
O1 |
C3 |
H11 |
109.650 |
|
C2 |
C4 |
H12 |
108.406 |
|
C2 |
C4 |
H13 |
107.972 |
|
C3 |
C5 |
H14 |
108.406 |
|
C3 |
C5 |
H15 |
107.972 |
|
C4 |
C2 |
H8 |
110.444 |
|
C4 |
C2 |
H9 |
110.798 |
|
C4 |
C6 |
H16 |
111.000 |
|
C4 |
C6 |
H17 |
110.578 |
|
C4 |
C6 |
H18 |
110.668 |
|
C5 |
C3 |
H10 |
110.444 |
|
C5 |
C3 |
H11 |
110.798 |
|
C5 |
C7 |
H19 |
111.000 |
|
C5 |
C7 |
H20 |
110.578 |
|
C5 |
C7 |
H21 |
110.668 |
|
C6 |
C4 |
H12 |
110.263 |
|
C6 |
C4 |
H13 |
110.227 |
|
C7 |
C5 |
H14 |
110.263 |
|
C7 |
C5 |
H15 |
110.227 |
|
H8 |
C2 |
H9 |
107.932 |
|
H10 |
C3 |
H11 |
107.932 |
|
H12 |
C4 |
H13 |
107.123 |
|
H14 |
C5 |
H15 |
107.123 |
|
H16 |
C6 |
H17 |
108.455 |
|
H16 |
C6 |
H18 |
107.921 |
|
H17 |
C6 |
H18 |
108.115 |
|
H19 |
C7 |
H20 |
108.455 |
|
H19 |
C7 |
H21 |
107.921 |
|
H20 |
C7 |
H21 |
108.115 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.