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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 (Butane, 2,3-dimethyl-)
1Ag C2H
1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7766 |
0.0000 |
|
0.0000 |
0.0000 |
0.7766 |
| C2 |
0.0000 |
-0.7766 |
0.0000 |
|
0.0000 |
0.0000 |
-0.7766 |
| H3 |
-1.0535 |
1.1006 |
0.0000 |
|
0.1150 |
-1.0472 |
1.1006 |
| H4 |
1.0535 |
-1.1006 |
0.0000 |
|
-0.1150 |
1.0472 |
-1.1006 |
| C5 |
0.6709 |
1.3622 |
1.2547 |
|
1.1739 |
0.8039 |
1.3622 |
| C6 |
0.6709 |
1.3622 |
-1.2547 |
|
-1.3204 |
0.5299 |
1.3622 |
| C7 |
-0.6709 |
-1.3622 |
1.2547 |
|
1.3204 |
-0.5299 |
-1.3622 |
| C8 |
-0.6709 |
-1.3622 |
-1.2547 |
|
-1.1739 |
-0.8039 |
-1.3622 |
| H9 |
1.7088 |
1.0136 |
1.3428 |
|
1.1482 |
1.8452 |
1.0136 |
| H10 |
1.7088 |
1.0136 |
-1.3428 |
|
-1.5213 |
1.5520 |
1.0136 |
| H11 |
-1.7088 |
-1.0136 |
1.3428 |
|
1.5213 |
-1.5520 |
-1.0136 |
| H12 |
-1.7088 |
-1.0136 |
-1.3428 |
|
-1.1482 |
-1.8452 |
-1.0136 |
| H13 |
0.6953 |
2.4571 |
1.2040 |
|
1.1208 |
0.8226 |
2.4571 |
| H14 |
0.1475 |
1.0894 |
2.1760 |
|
2.1469 |
0.3842 |
1.0894 |
| H15 |
0.6953 |
2.4571 |
-1.2040 |
|
-1.2727 |
0.5597 |
2.4571 |
| H16 |
0.1475 |
1.0894 |
-2.1760 |
|
-2.1791 |
-0.0910 |
1.0894 |
| H17 |
-0.6953 |
-2.4571 |
1.2040 |
|
1.2727 |
-0.5597 |
-2.4571 |
| H18 |
-0.1475 |
-1.0894 |
2.1760 |
|
2.1791 |
0.0910 |
-1.0894 |
| H19 |
-0.6953 |
-2.4571 |
-1.2040 |
|
-1.1208 |
-0.8226 |
-2.4571 |
| H20 |
-0.1475 |
-1.0894 |
-2.1760 |
|
-2.1469 |
-0.3842 |
-1.0894 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5531 |
1.1023 |
2.1526 |
1.5386 |
1.5386 |
2.5687 |
2.5687 |
2.1861 |
2.1861 |
2.8156 |
2.8156 |
2.1811 |
2.2033 |
2.1811 |
2.2033 |
3.5199 |
2.8703 |
3.5199 |
2.8703 |
| C2 |
1.5531 |
| 2.1526 |
1.1023 |
2.5687 |
2.5687 |
1.5386 |
1.5386 |
2.8156 |
2.8156 |
2.1861 |
2.1861 |
3.5199 |
2.8703 |
3.5199 |
2.8703 |
2.1811 |
2.2033 |
2.1811 |
2.2033 |
| H3 |
1.1023 |
2.1526 |
| 3.0472 |
2.1486 |
2.1486 |
2.7903 |
2.7903 |
3.0726 |
3.0726 |
2.5889 |
2.5889 |
2.5195 |
2.4855 |
2.5195 |
2.4855 |
3.7729 |
3.2175 |
3.7729 |
3.2175 |
| H4 |
2.1526 |
1.1023 |
3.0472 |
| 2.7903 |
2.7903 |
2.1486 |
2.1486 |
2.5889 |
2.5889 |
3.0726 |
3.0726 |
3.7729 |
3.2175 |
3.7729 |
3.2175 |
2.5195 |
2.4855 |
2.5195 |
2.4855 |
| C5 |
1.5386 |
2.5687 |
2.1486 |
2.7903 |
| 2.5093 |
3.0369 |
3.9395 |
1.0984 |
2.8188 |
3.3638 |
4.2490 |
1.0964 |
1.0942 |
2.6915 |
3.4811 |
4.0566 |
2.7439 |
4.7432 |
4.2953 |
| C6 |
1.5386 |
2.5687 |
2.1486 |
2.7903 |
2.5093 |
| 3.9395 |
3.0369 |
2.8188 |
1.0984 |
4.2490 |
3.3638 |
2.6915 |
3.4811 |
1.0964 |
1.0942 |
4.7432 |
4.2953 |
4.0566 |
2.7439 |
| C7 |
2.5687 |
1.5386 |
2.7903 |
2.1486 |
3.0369 |
3.9395 |
| 2.5093 |
3.3638 |
4.2490 |
1.0984 |
2.8188 |
4.0566 |
2.7439 |
4.7432 |
4.2953 |
1.0964 |
1.0942 |
2.6915 |
3.4811 |
| C8 |
2.5687 |
1.5386 |
2.7903 |
2.1486 |
3.9395 |
3.0369 |
2.5093 |
| 4.2490 |
3.3638 |
2.8188 |
1.0984 |
4.7432 |
4.2953 |
4.0566 |
2.7439 |
2.6915 |
3.4811 |
1.0964 |
1.0942 |
| H9 |
2.1861 |
2.8156 |
3.0726 |
2.5889 |
1.0984 |
2.8188 |
3.3638 |
4.2490 |
| 2.6856 |
3.9736 |
4.7960 |
1.7692 |
1.7714 |
3.0979 |
3.8504 |
4.2243 |
2.9262 |
4.9306 |
4.5000 |
| H10 |
2.1861 |
2.8156 |
3.0726 |
2.5889 |
2.8188 |
1.0984 |
4.2490 |
3.3638 |
2.6856 |
| 4.7960 |
3.9736 |
3.0979 |
3.8504 |
1.7692 |
1.7714 |
4.9306 |
4.5000 |
4.2243 |
2.9262 |
| H11 |
2.8156 |
2.1861 |
2.5889 |
3.0726 |
3.3638 |
4.2490 |
1.0984 |
2.8188 |
3.9736 |
4.7960 |
| 2.6856 |
4.2243 |
2.9262 |
4.9306 |
4.5000 |
1.7692 |
1.7714 |
3.0979 |
3.8504 |
| H12 |
2.8156 |
2.1861 |
2.5889 |
3.0726 |
4.2490 |
3.3638 |
2.8188 |
1.0984 |
4.7960 |
3.9736 |
2.6856 |
| 4.9306 |
4.5000 |
4.2243 |
2.9262 |
3.0979 |
3.8504 |
1.7692 |
1.7714 |
| H13 |
2.1811 |
3.5199 |
2.5195 |
3.7729 |
1.0964 |
2.6915 |
4.0566 |
4.7432 |
1.7692 |
3.0979 |
4.2243 |
4.9306 |
| 1.7651 |
2.4079 |
3.6871 |
5.1071 |
3.7726 |
5.6463 |
4.9711 |
| H14 |
2.2033 |
2.8703 |
2.4855 |
3.2175 |
1.0942 |
3.4811 |
2.7439 |
4.2953 |
1.7714 |
3.8504 |
2.9262 |
4.5000 |
1.7651 |
| 3.6871 |
4.3520 |
3.7726 |
2.1987 |
4.9711 |
4.8759 |
| H15 |
2.1811 |
3.5199 |
2.5195 |
3.7729 |
2.6915 |
1.0964 |
4.7432 |
4.0566 |
3.0979 |
1.7692 |
4.9306 |
4.2243 |
2.4079 |
3.6871 |
| 1.7651 |
5.6463 |
4.9711 |
5.1071 |
3.7726 |
| H16 |
2.2033 |
2.8703 |
2.4855 |
3.2175 |
3.4811 |
1.0942 |
4.2953 |
2.7439 |
3.8504 |
1.7714 |
4.5000 |
2.9262 |
3.6871 |
4.3520 |
1.7651 |
| 4.9711 |
4.8759 |
3.7726 |
2.1987 |
| H17 |
3.5199 |
2.1811 |
3.7729 |
2.5195 |
4.0566 |
4.7432 |
1.0964 |
2.6915 |
4.2243 |
4.9306 |
1.7692 |
3.0979 |
5.1071 |
3.7726 |
5.6463 |
4.9711 |
| 1.7651 |
2.4079 |
3.6871 |
| H18 |
2.8703 |
2.2033 |
3.2175 |
2.4855 |
2.7439 |
4.2953 |
1.0942 |
3.4811 |
2.9262 |
4.5000 |
1.7714 |
3.8504 |
3.7726 |
2.1987 |
4.9711 |
4.8759 |
1.7651 |
| 3.6871 |
4.3520 |
| H19 |
3.5199 |
2.1811 |
3.7729 |
2.5195 |
4.7432 |
4.0566 |
2.6915 |
1.0964 |
4.9306 |
4.2243 |
3.0979 |
1.7692 |
5.6463 |
4.9711 |
5.1071 |
3.7726 |
2.4079 |
3.6871 |
| 1.7651 |
| H20 |
2.8703 |
2.2033 |
3.2175 |
2.4855 |
4.2953 |
2.7439 |
3.4811 |
1.0942 |
4.5000 |
2.9262 |
3.8504 |
1.7714 |
4.9711 |
4.8759 |
3.7726 |
2.1987 |
3.6871 |
4.3520 |
1.7651 |
|
Maximum atom distance is 5.6463Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
114.277 |
|
C1 |
C2 |
C8 |
114.277 |
|
C2 |
C1 |
C5 |
114.277 |
|
C2 |
C1 |
C6 |
114.277 |
|
C5 |
C1 |
C6 |
106.285 |
|
C7 |
C2 |
C8 |
106.285 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
106.954 |
|
C1 |
C5 |
H9 |
110.638 |
|
C1 |
C5 |
H13 |
110.763 |
|
C1 |
C5 |
H14 |
113.928 |
|
C1 |
C6 |
H10 |
110.638 |
|
C1 |
C6 |
H15 |
110.763 |
|
C1 |
C6 |
H16 |
113.928 |
|
C2 |
C1 |
H3 |
106.954 |
|
C2 |
C7 |
H11 |
110.638 |
|
C2 |
C7 |
H17 |
110.763 |
|
C2 |
C7 |
H18 |
113.928 |
|
C2 |
C8 |
H12 |
110.638 |
|
C2 |
C8 |
H19 |
110.763 |
|
C2 |
C8 |
H20 |
113.928 |
|
H3 |
C1 |
C5 |
107.330 |
|
H3 |
C1 |
C6 |
107.330 |
|
H4 |
C2 |
C7 |
107.330 |
|
H4 |
C2 |
C8 |
107.330 |
|
H9 |
C5 |
H13 |
107.134 |
|
H9 |
C5 |
H14 |
107.429 |
|
H10 |
C6 |
H15 |
107.134 |
|
H10 |
C6 |
H16 |
107.429 |
|
H11 |
C7 |
H17 |
107.134 |
|
H11 |
C7 |
H18 |
107.429 |
|
H12 |
C8 |
H19 |
107.134 |
|
H12 |
C8 |
H20 |
107.429 |
|
H13 |
C5 |
H14 |
106.627 |
|
H15 |
C6 |
H16 |
106.627 |
|
H17 |
C7 |
H18 |
106.627 |
|
H19 |
C8 |
H20 |
106.627 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.