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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 C6H14 (Hexane)
1Ag C2H
1910171554
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 INChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.4307 |
2.9272 |
0.0000 |
|
1.8273 |
2.6975 |
0.0000 |
C2 |
-1.4307 |
-2.9272 |
0.0000 |
|
-1.8273 |
-2.6975 |
0.0000 |
C3 |
0.0087 |
0.7726 |
0.0000 |
|
0.6658 |
0.3919 |
0.0000 |
C4 |
-0.0087 |
-0.7726 |
0.0000 |
|
-0.6658 |
-0.3919 |
0.0000 |
C5 |
-1.4307 |
-1.3814 |
0.0000 |
|
-0.4864 |
-1.9284 |
0.0000 |
C6 |
1.4307 |
1.3814 |
0.0000 |
|
0.4864 |
1.9284 |
0.0000 |
H7 |
-2.4541 |
-3.3381 |
0.0000 |
|
-1.6745 |
-3.7896 |
0.0000 |
H8 |
2.4541 |
3.3381 |
0.0000 |
|
1.6745 |
3.7896 |
0.0000 |
H9 |
0.9053 |
3.3146 |
0.8895 |
|
2.4248 |
2.4345 |
0.8895 |
H10 |
0.9053 |
3.3146 |
-0.8895 |
|
2.4248 |
2.4345 |
-0.8895 |
H11 |
-0.9053 |
-3.3146 |
-0.8895 |
|
-2.4248 |
-2.4345 |
-0.8895 |
H12 |
-0.9053 |
-3.3146 |
0.8895 |
|
-2.4248 |
-2.4345 |
0.8895 |
H13 |
1.9685 |
1.0187 |
-0.8943 |
|
-0.0958 |
2.2145 |
-0.8943 |
H14 |
1.9685 |
1.0187 |
0.8943 |
|
-0.0958 |
2.2145 |
0.8943 |
H15 |
-1.9685 |
-1.0187 |
-0.8943 |
|
0.0958 |
-2.2145 |
-0.8943 |
H16 |
-1.9685 |
-1.0187 |
0.8943 |
|
0.0958 |
-2.2145 |
0.8943 |
H17 |
-0.5390 |
1.1400 |
0.8871 |
|
1.2571 |
0.0997 |
0.8871 |
H18 |
-0.5390 |
1.1400 |
-0.8871 |
|
1.2571 |
0.0997 |
-0.8871 |
H19 |
0.5390 |
-1.1400 |
-0.8871 |
|
-1.2571 |
-0.0997 |
-0.8871 |
H20 |
0.5390 |
-1.1400 |
0.8871 |
|
-1.2571 |
-0.0997 |
0.8871 |
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 |
| 6.5163 |
2.5816 |
3.9699 |
5.1723 |
1.5458 |
7.3719 |
1.1027 |
1.1033 |
1.1033 |
6.7238 |
6.7238 |
2.1752 |
2.1752 |
5.2844 |
5.2844 |
2.8037 |
2.8037 |
4.2573 |
4.2573 |
C2 |
6.5163 |
| 3.9699 |
2.5816 |
1.5458 |
5.1723 |
1.1027 |
7.3719 |
6.7238 |
6.7238 |
1.1033 |
1.1033 |
5.2844 |
5.2844 |
2.1752 |
2.1752 |
4.2573 |
4.2573 |
2.8037 |
2.8037 |
C3 |
2.5816 |
3.9699 |
|
1.5452 |
2.5907 |
1.5469 |
4.7919 |
3.5442 |
2.8385 |
2.8385 |
4.2816 |
4.2816 |
2.1682 |
2.1682 |
2.8139 |
2.8139 |
1.1055 |
1.1055 |
2.1740 |
2.1740 |
C4 |
3.9699 |
2.5816 |
1.5452 |
|
1.5469 |
2.5907 |
3.5442 |
4.7919 |
4.2816 |
4.2816 |
2.8385 |
2.8385 |
2.8139 |
2.8139 |
2.1682 |
2.1682 |
2.1740 |
2.1740 |
1.1055 |
1.1055 |
C5 |
5.1723 |
1.5458 |
2.5907 |
1.5469 |
| 3.9776 |
2.2081 |
6.1127 |
5.3199 |
5.3199 |
2.1920 |
2.1920 |
4.2562 |
4.2562 |
1.1048 |
1.1048 |
2.8178 |
2.8178 |
2.1737 |
2.1737 |
C6 |
1.5458 |
5.1723 |
1.5469 |
2.5907 |
3.9776 |
| 6.1127 |
2.2081 |
2.1920 |
2.1920 |
5.3199 |
5.3199 |
1.1048 |
1.1048 |
4.2562 |
4.2562 |
2.1737 |
2.1737 |
2.8178 |
2.8178 |
H7 |
7.3719 |
1.1027 |
4.7919 |
3.5442 |
2.2081 |
6.1127 |
| 8.2861 |
7.5057 |
7.5057 |
1.7862 |
1.7862 |
6.2722 |
6.2722 |
2.5327 |
2.5327 |
4.9505 |
4.9505 |
3.8179 |
3.8179 |
H8 |
1.1027 |
7.3719 |
3.5442 |
4.7919 |
6.1127 |
2.2081 |
8.2861 |
| 1.7862 |
1.7862 |
7.5057 |
7.5057 |
2.5327 |
2.5327 |
6.2722 |
6.2722 |
3.8179 |
3.8179 |
4.9505 |
4.9505 |
H9 |
1.1033 |
6.7238 |
2.8385 |
4.2816 |
5.3199 |
2.1920 |
7.5057 |
1.7862 |
| 1.7790 |
7.0986 |
6.8721 |
3.0957 |
2.5302 |
5.4972 |
5.1997 |
2.6105 |
3.1577 |
4.8099 |
4.4697 |
H10 |
1.1033 |
6.7238 |
2.8385 |
4.2816 |
5.3199 |
2.1920 |
7.5057 |
1.7862 |
1.7790 |
| 6.8721 |
7.0986 |
2.5302 |
3.0957 |
5.1997 |
5.4972 |
3.1577 |
2.6105 |
4.4697 |
4.8099 |
H11 |
6.7238 |
1.1033 |
4.2816 |
2.8385 |
2.1920 |
5.3199 |
1.7862 |
7.5057 |
7.0986 |
6.8721 |
| 1.7790 |
5.1997 |
5.4972 |
2.5302 |
3.0957 |
4.8099 |
4.4697 |
2.6105 |
3.1577 |
H12 |
6.7238 |
1.1033 |
4.2816 |
2.8385 |
2.1920 |
5.3199 |
1.7862 |
7.5057 |
6.8721 |
7.0986 |
1.7790 |
| 5.4972 |
5.1997 |
3.0957 |
2.5302 |
4.4697 |
4.8099 |
3.1577 |
2.6105 |
H13 |
2.1752 |
5.2844 |
2.1682 |
2.8139 |
4.2562 |
1.1048 |
6.2722 |
2.5327 |
3.0957 |
2.5302 |
5.1997 |
5.4972 |
| 1.7885 |
4.4330 |
4.7802 |
3.0783 |
2.5105 |
2.5892 |
3.1428 |
H14 |
2.1752 |
5.2844 |
2.1682 |
2.8139 |
4.2562 |
1.1048 |
6.2722 |
2.5327 |
2.5302 |
3.0957 |
5.4972 |
5.1997 |
1.7885 |
| 4.7802 |
4.4330 |
2.5105 |
3.0783 |
3.1428 |
2.5892 |
H15 |
5.2844 |
2.1752 |
2.8139 |
2.1682 |
1.1048 |
4.2562 |
2.5327 |
6.2722 |
5.4972 |
5.1997 |
2.5302 |
3.0957 |
4.4330 |
4.7802 |
| 1.7885 |
3.1428 |
2.5892 |
2.5105 |
3.0783 |
H16 |
5.2844 |
2.1752 |
2.8139 |
2.1682 |
1.1048 |
4.2562 |
2.5327 |
6.2722 |
5.1997 |
5.4972 |
3.0957 |
2.5302 |
4.7802 |
4.4330 |
1.7885 |
| 2.5892 |
3.1428 |
3.0783 |
2.5105 |
H17 |
2.8037 |
4.2573 |
1.1055 |
2.1740 |
2.8178 |
2.1737 |
4.9505 |
3.8179 |
2.6105 |
3.1577 |
4.8099 |
4.4697 |
3.0783 |
2.5105 |
3.1428 |
2.5892 |
| 1.7742 |
3.0836 |
2.5221 |
H18 |
2.8037 |
4.2573 |
1.1055 |
2.1740 |
2.8178 |
2.1737 |
4.9505 |
3.8179 |
3.1577 |
2.6105 |
4.4697 |
4.8099 |
2.5105 |
3.0783 |
2.5892 |
3.1428 |
1.7742 |
| 2.5221 |
3.0836 |
H19 |
4.2573 |
2.8037 |
2.1740 |
1.1055 |
2.1737 |
2.8178 |
3.8179 |
4.9505 |
4.8099 |
4.4697 |
2.6105 |
3.1577 |
2.5892 |
3.1428 |
2.5105 |
3.0783 |
3.0836 |
2.5221 |
| 1.7742 |
H20 |
4.2573 |
2.8037 |
2.1740 |
1.1055 |
2.1737 |
2.8178 |
3.8179 |
4.9505 |
4.4697 |
4.8099 |
3.1577 |
2.6105 |
3.1428 |
2.5892 |
3.0783 |
2.5105 |
2.5221 |
3.0836 |
1.7742 |
|
Maximum atom distance is 8.2861Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C6 |
C3 |
113.178 |
|
C2 |
C5 |
C4 |
113.178 |
C3 |
C4 |
C5 |
113.825 |
|
C4 |
C3 |
C6 |
113.825 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C6 |
H13 |
109.165 |
|
C1 |
C6 |
H14 |
109.165 |
C2 |
C5 |
H15 |
109.165 |
|
C2 |
C5 |
H16 |
109.165 |
C3 |
C4 |
H19 |
109.076 |
|
C3 |
C4 |
H20 |
109.076 |
C3 |
C6 |
H13 |
108.561 |
|
C3 |
C6 |
H14 |
108.561 |
C4 |
C3 |
H17 |
109.076 |
|
C4 |
C3 |
H18 |
109.076 |
C4 |
C5 |
H15 |
108.561 |
|
C4 |
C5 |
H16 |
108.561 |
C5 |
C2 |
H7 |
111.874 |
|
C5 |
C2 |
H11 |
110.557 |
C5 |
C2 |
H12 |
110.557 |
|
C5 |
C4 |
H19 |
108.943 |
C5 |
C4 |
H20 |
108.943 |
|
C6 |
C1 |
H8 |
111.874 |
C6 |
C1 |
H9 |
110.557 |
|
C6 |
C1 |
H10 |
110.557 |
C6 |
C3 |
H17 |
108.943 |
|
C6 |
C3 |
H18 |
108.943 |
H7 |
C2 |
H11 |
108.127 |
|
H7 |
C2 |
H12 |
108.127 |
H8 |
C1 |
H9 |
108.127 |
|
H8 |
C1 |
H10 |
108.127 |
H9 |
C1 |
H10 |
107.447 |
|
H11 |
C2 |
H12 |
107.447 |
H13 |
C6 |
H14 |
108.087 |
|
H15 |
C5 |
H16 |
108.087 |
H17 |
C3 |
H18 |
106.738 |
|
H19 |
C4 |
H20 |
106.738 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.