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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 C6H14 (Hexane)
1Ag C2H
1910171554
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 INChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N
B1B95/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4164 |
2.8887 |
0.0000 |
|
1.7674 |
2.6883 |
0.0000 |
| C2 |
-1.4164 |
-2.8887 |
0.0000 |
|
-1.7674 |
-2.6883 |
0.0000 |
| C3 |
0.0062 |
0.7650 |
0.0000 |
|
0.6556 |
0.3943 |
0.0000 |
| C4 |
-0.0062 |
-0.7650 |
0.0000 |
|
-0.6556 |
-0.3943 |
0.0000 |
| C5 |
-1.4164 |
-1.3605 |
0.0000 |
|
-0.4515 |
-1.9114 |
0.0000 |
| C6 |
1.4164 |
1.3605 |
0.0000 |
|
0.4515 |
1.9114 |
0.0000 |
| H7 |
-2.4337 |
-3.2913 |
0.0000 |
|
-1.5969 |
-3.7690 |
0.0000 |
| H8 |
2.4337 |
3.2913 |
0.0000 |
|
1.5969 |
3.7690 |
0.0000 |
| H9 |
0.9014 |
3.2799 |
0.8837 |
|
2.3661 |
2.4437 |
0.8837 |
| H10 |
0.9014 |
3.2799 |
-0.8837 |
|
2.3661 |
2.4437 |
-0.8837 |
| H11 |
-0.9014 |
-3.2799 |
-0.8837 |
|
-2.3661 |
-2.4437 |
-0.8837 |
| H12 |
-0.9014 |
-3.2799 |
0.8837 |
|
-2.3661 |
-2.4437 |
0.8837 |
| H13 |
1.9627 |
0.9913 |
-0.8779 |
|
-0.1442 |
2.1941 |
-0.8779 |
| H14 |
1.9627 |
0.9913 |
0.8779 |
|
-0.1442 |
2.1941 |
0.8779 |
| H15 |
-1.9627 |
-0.9913 |
-0.8779 |
|
0.1442 |
-2.1941 |
-0.8779 |
| H16 |
-1.9627 |
-0.9913 |
0.8779 |
|
0.1442 |
-2.1941 |
0.8779 |
| H17 |
-0.5418 |
1.1330 |
0.8788 |
|
1.2511 |
0.1095 |
0.8788 |
| H18 |
-0.5418 |
1.1330 |
-0.8788 |
|
1.2511 |
0.1095 |
-0.8788 |
| H19 |
0.5418 |
-1.1330 |
-0.8788 |
|
-1.2511 |
-0.1095 |
-0.8788 |
| H20 |
0.5418 |
-1.1330 |
0.8788 |
|
-1.2511 |
-0.1095 |
0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
| 6.4346 |
2.5493 |
3.9209 |
5.1069 |
1.5282 |
7.2812 |
1.0940 |
1.0951 |
1.0951 |
6.6486 |
6.6486 |
2.1608 |
2.1608 |
5.2195 |
5.2195 |
2.7730 |
2.7730 |
4.2085 |
4.2085 |
| C2 |
6.4346 |
| 3.9209 |
2.5493 |
1.5282 |
5.1069 |
1.0940 |
7.2812 |
6.6486 |
6.6486 |
1.0951 |
1.0951 |
5.2195 |
5.2195 |
2.1608 |
2.1608 |
4.2085 |
4.2085 |
2.7730 |
2.7730 |
| C3 |
2.5493 |
3.9209 |
|
1.5300 |
2.5576 |
1.5308 |
4.7335 |
3.5035 |
2.8119 |
2.8119 |
4.2386 |
4.2386 |
2.1563 |
2.1563 |
2.7806 |
2.7806 |
1.0991 |
1.0991 |
2.1590 |
2.1590 |
| C4 |
3.9209 |
2.5493 |
1.5300 |
|
1.5308 |
2.5576 |
3.5035 |
4.7335 |
4.2386 |
4.2386 |
2.8119 |
2.8119 |
2.7806 |
2.7806 |
2.1563 |
2.1563 |
2.1590 |
2.1590 |
1.0991 |
1.0991 |
| C5 |
5.1069 |
1.5282 |
2.5576 |
1.5308 |
| 3.9279 |
2.1824 |
6.0384 |
5.2618 |
5.2618 |
2.1749 |
2.1749 |
4.2095 |
4.2095 |
1.0979 |
1.0979 |
2.7847 |
2.7847 |
2.1584 |
2.1584 |
| C6 |
1.5282 |
5.1069 |
1.5308 |
2.5576 |
3.9279 |
| 6.0384 |
2.1824 |
2.1749 |
2.1749 |
5.2618 |
5.2618 |
1.0979 |
1.0979 |
4.2095 |
4.2095 |
2.1584 |
2.1584 |
2.7847 |
2.7847 |
| H7 |
7.2812 |
1.0940 |
4.7335 |
3.5035 |
2.1824 |
6.0384 |
| 8.1866 |
7.4218 |
7.4218 |
1.7689 |
1.7689 |
6.1999 |
6.1999 |
2.5064 |
2.5064 |
4.8914 |
4.8914 |
3.7794 |
3.7794 |
| H8 |
1.0940 |
7.2812 |
3.5035 |
4.7335 |
6.0384 |
2.1824 |
8.1866 |
| 1.7689 |
1.7689 |
7.4218 |
7.4218 |
2.5064 |
2.5064 |
6.1999 |
6.1999 |
3.7794 |
3.7794 |
4.8914 |
4.8914 |
| H9 |
1.0951 |
6.6486 |
2.8119 |
4.2386 |
5.2618 |
2.1749 |
7.4218 |
1.7689 |
| 1.7675 |
7.0288 |
6.8029 |
3.0769 |
2.5227 |
5.4359 |
5.1426 |
2.5868 |
3.1302 |
4.7654 |
4.4275 |
| H10 |
1.0951 |
6.6486 |
2.8119 |
4.2386 |
5.2618 |
2.1749 |
7.4218 |
1.7689 |
1.7675 |
| 6.8029 |
7.0288 |
2.5227 |
3.0769 |
5.1426 |
5.4359 |
3.1302 |
2.5868 |
4.4275 |
4.7654 |
| H11 |
6.6486 |
1.0951 |
4.2386 |
2.8119 |
2.1749 |
5.2618 |
1.7689 |
7.4218 |
7.0288 |
6.8029 |
| 1.7675 |
5.1426 |
5.4359 |
2.5227 |
3.0769 |
4.7654 |
4.4275 |
2.5868 |
3.1302 |
| H12 |
6.6486 |
1.0951 |
4.2386 |
2.8119 |
2.1749 |
5.2618 |
1.7689 |
7.4218 |
6.8029 |
7.0288 |
1.7675 |
| 5.4359 |
5.1426 |
3.0769 |
2.5227 |
4.4275 |
4.7654 |
3.1302 |
2.5868 |
| H13 |
2.1608 |
5.2195 |
2.1563 |
2.7806 |
4.2095 |
1.0979 |
6.1999 |
2.5064 |
3.0769 |
2.5227 |
5.1426 |
5.4359 |
| 1.7557 |
4.3977 |
4.7352 |
3.0624 |
2.5084 |
2.5557 |
3.1012 |
| H14 |
2.1608 |
5.2195 |
2.1563 |
2.7806 |
4.2095 |
1.0979 |
6.1999 |
2.5064 |
2.5227 |
3.0769 |
5.4359 |
5.1426 |
1.7557 |
| 4.7352 |
4.3977 |
2.5084 |
3.0624 |
3.1012 |
2.5557 |
| H15 |
5.2195 |
2.1608 |
2.7806 |
2.1563 |
1.0979 |
4.2095 |
2.5064 |
6.1999 |
5.4359 |
5.1426 |
2.5227 |
3.0769 |
4.3977 |
4.7352 |
| 1.7557 |
3.1012 |
2.5557 |
2.5084 |
3.0624 |
| H16 |
5.2195 |
2.1608 |
2.7806 |
2.1563 |
1.0979 |
4.2095 |
2.5064 |
6.1999 |
5.1426 |
5.4359 |
3.0769 |
2.5227 |
4.7352 |
4.3977 |
1.7557 |
| 2.5557 |
3.1012 |
3.0624 |
2.5084 |
| H17 |
2.7730 |
4.2085 |
1.0991 |
2.1590 |
2.7847 |
2.1584 |
4.8914 |
3.7794 |
2.5868 |
3.1302 |
4.7654 |
4.4275 |
3.0624 |
2.5084 |
3.1012 |
2.5557 |
| 1.7577 |
3.0656 |
2.5117 |
| H18 |
2.7730 |
4.2085 |
1.0991 |
2.1590 |
2.7847 |
2.1584 |
4.8914 |
3.7794 |
3.1302 |
2.5868 |
4.4275 |
4.7654 |
2.5084 |
3.0624 |
2.5557 |
3.1012 |
1.7577 |
| 2.5117 |
3.0656 |
| H19 |
4.2085 |
2.7730 |
2.1590 |
1.0991 |
2.1584 |
2.7847 |
3.7794 |
4.8914 |
4.7654 |
4.4275 |
2.5868 |
3.1302 |
2.5557 |
3.1012 |
2.5084 |
3.0624 |
3.0656 |
2.5117 |
| 1.7577 |
| H20 |
4.2085 |
2.7730 |
2.1590 |
1.0991 |
2.1584 |
2.7847 |
3.7794 |
4.8914 |
4.4275 |
4.7654 |
3.1302 |
2.5868 |
3.1012 |
2.5557 |
3.0624 |
2.5084 |
2.5117 |
3.0656 |
1.7577 |
|
Maximum atom distance is 8.1866Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
C3 |
112.894 |
|
C2 |
C5 |
C4 |
112.894 |
|
C3 |
C4 |
C5 |
113.359 |
|
C4 |
C3 |
C6 |
113.359 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H13 |
109.649 |
|
C1 |
C6 |
H14 |
109.649 |
|
C2 |
C5 |
H15 |
109.649 |
|
C2 |
C5 |
H16 |
109.649 |
|
C3 |
C4 |
H19 |
109.315 |
|
C3 |
C4 |
H20 |
109.315 |
|
C3 |
C6 |
H13 |
109.121 |
|
C3 |
C6 |
H14 |
109.121 |
|
C4 |
C3 |
H17 |
109.315 |
|
C4 |
C3 |
H18 |
109.315 |
|
C4 |
C5 |
H15 |
109.121 |
|
C4 |
C5 |
H16 |
109.121 |
|
C5 |
C2 |
H7 |
111.591 |
|
C5 |
C2 |
H11 |
110.928 |
|
C5 |
C2 |
H12 |
110.928 |
|
C5 |
C4 |
H19 |
109.210 |
|
C5 |
C4 |
H20 |
109.210 |
|
C6 |
C1 |
H8 |
111.591 |
|
C6 |
C1 |
H9 |
110.928 |
|
C6 |
C1 |
H10 |
110.928 |
|
C6 |
C3 |
H17 |
109.210 |
|
C6 |
C3 |
H18 |
109.210 |
|
H7 |
C2 |
H11 |
107.811 |
|
H7 |
C2 |
H12 |
107.811 |
|
H8 |
C1 |
H9 |
107.811 |
|
H8 |
C1 |
H10 |
107.811 |
|
H9 |
C1 |
H10 |
107.605 |
|
H11 |
C2 |
H12 |
107.605 |
|
H13 |
C6 |
H14 |
106.183 |
|
H15 |
C5 |
H16 |
106.183 |
|
H17 |
C3 |
H18 |
106.182 |
|
H19 |
C4 |
H20 |
106.182 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.