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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
B1B95/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2309 |
0.7354 |
0.0000 |
|
-0.0263 |
0.2294 |
0.7354 |
| C2 |
0.2309 |
-0.7354 |
0.0000 |
|
0.0263 |
-0.2294 |
-0.7354 |
| H3 |
-1.3370 |
0.7258 |
0.0000 |
|
-0.1523 |
1.3283 |
0.7258 |
| H4 |
1.3370 |
-0.7258 |
0.0000 |
|
0.1523 |
-1.3283 |
-0.7258 |
| C5 |
0.2309 |
1.4869 |
1.2459 |
|
1.2641 |
-0.0874 |
1.4869 |
| C6 |
0.2309 |
1.4869 |
-1.2459 |
|
-1.2115 |
-0.3713 |
1.4869 |
| C7 |
-0.2309 |
-1.4869 |
1.2459 |
|
1.2115 |
0.3713 |
-1.4869 |
| C8 |
-0.2309 |
-1.4869 |
-1.2459 |
|
-1.2641 |
0.0874 |
-1.4869 |
| H9 |
1.3288 |
1.4586 |
1.3362 |
|
1.4789 |
-1.1679 |
1.4586 |
| H10 |
1.3288 |
1.4586 |
-1.3362 |
|
-1.1762 |
-1.4723 |
1.4586 |
| H11 |
-1.3288 |
-1.4586 |
1.3362 |
|
1.1762 |
1.4723 |
-1.4586 |
| H12 |
-1.3288 |
-1.4586 |
-1.3362 |
|
-1.4789 |
1.1679 |
-1.4586 |
| H13 |
-0.0672 |
2.5440 |
1.1951 |
|
1.1797 |
0.2029 |
2.5440 |
| H14 |
-0.1923 |
1.0729 |
2.1700 |
|
2.1340 |
0.4382 |
1.0729 |
| H15 |
-0.0672 |
2.5440 |
-1.1951 |
|
-1.1950 |
-0.0694 |
2.5440 |
| H16 |
-0.1923 |
1.0729 |
-2.1700 |
|
-2.1778 |
-0.0561 |
1.0729 |
| H17 |
0.0672 |
-2.5440 |
1.1951 |
|
1.1950 |
0.0694 |
-2.5440 |
| H18 |
0.1923 |
-1.0729 |
2.1700 |
|
2.1778 |
0.0561 |
-1.0729 |
| H19 |
0.0672 |
-2.5440 |
-1.1951 |
|
-1.1797 |
-0.2029 |
-2.5440 |
| H20 |
0.1923 |
-1.0729 |
-2.1700 |
|
-2.1340 |
-0.4382 |
-1.0729 |
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 |
|
1.5415 |
1.1062 |
2.1432 |
1.5265 |
1.5265 |
2.5477 |
2.5477 |
2.1774 |
2.1774 |
2.7936 |
2.7936 |
2.1739 |
2.1965 |
2.1739 |
2.1965 |
3.5030 |
2.8562 |
3.5030 |
2.8562 |
| C2 |
1.5415 |
| 2.1432 |
1.1062 |
2.5477 |
2.5477 |
1.5265 |
1.5265 |
2.7936 |
2.7936 |
2.1774 |
2.1774 |
3.5030 |
2.8562 |
3.5030 |
2.8562 |
2.1739 |
2.1965 |
2.1739 |
2.1965 |
| H3 |
1.1062 |
2.1432 |
| 3.0427 |
2.1424 |
2.1424 |
2.7698 |
2.7698 |
3.0706 |
3.0706 |
2.5607 |
2.5607 |
2.5192 |
2.4779 |
2.5192 |
2.4779 |
3.7539 |
3.2068 |
3.7539 |
3.2068 |
| H4 |
2.1432 |
1.1062 |
3.0427 |
| 2.7698 |
2.7698 |
2.1424 |
2.1424 |
2.5607 |
2.5607 |
3.0706 |
3.0706 |
3.7539 |
3.2068 |
3.7539 |
3.2068 |
2.5192 |
2.4779 |
2.5192 |
2.4779 |
| C5 |
1.5265 |
2.5477 |
2.1424 |
2.7698 |
| 2.4918 |
3.0094 |
3.9071 |
1.1020 |
2.8060 |
3.3341 |
4.2161 |
1.0995 |
1.0975 |
2.6767 |
3.4669 |
4.0345 |
2.7218 |
4.7152 |
4.2688 |
| C6 |
1.5265 |
2.5477 |
2.1424 |
2.7698 |
2.4918 |
| 3.9071 |
3.0094 |
2.8060 |
1.1020 |
4.2161 |
3.3341 |
2.6767 |
3.4669 |
1.0995 |
1.0975 |
4.7152 |
4.2688 |
4.0345 |
2.7218 |
| C7 |
2.5477 |
1.5265 |
2.7698 |
2.1424 |
3.0094 |
3.9071 |
| 2.4918 |
3.3341 |
4.2161 |
1.1020 |
2.8060 |
4.0345 |
2.7218 |
4.7152 |
4.2688 |
1.0995 |
1.0975 |
2.6767 |
3.4669 |
| C8 |
2.5477 |
1.5265 |
2.7698 |
2.1424 |
3.9071 |
3.0094 |
2.4918 |
| 4.2161 |
3.3341 |
2.8060 |
1.1020 |
4.7152 |
4.2688 |
4.0345 |
2.7218 |
2.6767 |
3.4669 |
1.0995 |
1.0975 |
| H9 |
2.1774 |
2.7936 |
3.0706 |
2.5607 |
1.1020 |
2.8060 |
3.3341 |
4.2161 |
| 2.6724 |
3.9461 |
4.7659 |
1.7739 |
1.7770 |
3.0878 |
3.8414 |
4.1990 |
2.8975 |
4.9009 |
4.4715 |
| H10 |
2.1774 |
2.7936 |
3.0706 |
2.5607 |
2.8060 |
1.1020 |
4.2161 |
3.3341 |
2.6724 |
| 4.7659 |
3.9461 |
3.0878 |
3.8414 |
1.7739 |
1.7770 |
4.9009 |
4.4715 |
4.1990 |
2.8975 |
| H11 |
2.7936 |
2.1774 |
2.5607 |
3.0706 |
3.3341 |
4.2161 |
1.1020 |
2.8060 |
3.9461 |
4.7659 |
| 2.6724 |
4.1990 |
2.8975 |
4.9009 |
4.4715 |
1.7739 |
1.7770 |
3.0878 |
3.8414 |
| H12 |
2.7936 |
2.1774 |
2.5607 |
3.0706 |
4.2161 |
3.3341 |
2.8060 |
1.1020 |
4.7659 |
3.9461 |
2.6724 |
| 4.9009 |
4.4715 |
4.1990 |
2.8975 |
3.0878 |
3.8414 |
1.7739 |
1.7770 |
| H13 |
2.1739 |
3.5030 |
2.5192 |
3.7539 |
1.0995 |
2.6767 |
4.0345 |
4.7152 |
1.7739 |
3.0878 |
4.1990 |
4.9009 |
| 1.7692 |
2.3902 |
3.6748 |
5.0897 |
3.7550 |
5.6230 |
4.9471 |
| H14 |
2.1965 |
2.8562 |
2.4779 |
3.2068 |
1.0975 |
3.4669 |
2.7218 |
4.2688 |
1.7770 |
3.8414 |
2.8975 |
4.4715 |
1.7692 |
| 3.6748 |
4.3401 |
3.7550 |
2.1801 |
4.9471 |
4.8569 |
| H15 |
2.1739 |
3.5030 |
2.5192 |
3.7539 |
2.6767 |
1.0995 |
4.7152 |
4.0345 |
3.0878 |
1.7739 |
4.9009 |
4.1990 |
2.3902 |
3.6748 |
| 1.7692 |
5.6230 |
4.9471 |
5.0897 |
3.7550 |
| H16 |
2.1965 |
2.8562 |
2.4779 |
3.2068 |
3.4669 |
1.0975 |
4.2688 |
2.7218 |
3.8414 |
1.7770 |
4.4715 |
2.8975 |
3.6748 |
4.3401 |
1.7692 |
| 4.9471 |
4.8569 |
3.7550 |
2.1801 |
| H17 |
3.5030 |
2.1739 |
3.7539 |
2.5192 |
4.0345 |
4.7152 |
1.0995 |
2.6767 |
4.1990 |
4.9009 |
1.7739 |
3.0878 |
5.0897 |
3.7550 |
5.6230 |
4.9471 |
| 1.7692 |
2.3902 |
3.6748 |
| H18 |
2.8562 |
2.1965 |
3.2068 |
2.4779 |
2.7218 |
4.2688 |
1.0975 |
3.4669 |
2.8975 |
4.4715 |
1.7770 |
3.8414 |
3.7550 |
2.1801 |
4.9471 |
4.8569 |
1.7692 |
| 3.6748 |
4.3401 |
| H19 |
3.5030 |
2.1739 |
3.7539 |
2.5192 |
4.7152 |
4.0345 |
2.6767 |
1.0995 |
4.9009 |
4.1990 |
3.0878 |
1.7739 |
5.6230 |
4.9471 |
5.0897 |
3.7550 |
2.3902 |
3.6748 |
| 1.7692 |
| H20 |
2.8562 |
2.1965 |
3.2068 |
2.4779 |
4.2688 |
2.7218 |
3.4669 |
1.0975 |
4.4715 |
2.8975 |
3.8414 |
1.7770 |
4.9471 |
4.8569 |
3.7550 |
2.1801 |
3.6748 |
4.3401 |
1.7692 |
|
Maximum atom distance is 5.6230Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.279 |
|
C1 |
C2 |
C8 |
112.279 |
|
C2 |
C1 |
C5 |
112.279 |
|
C2 |
C1 |
C6 |
112.279 |
|
C5 |
C1 |
C6 |
109.409 |
|
C7 |
C2 |
C8 |
109.409 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
106.934 |
|
C1 |
C5 |
H9 |
110.830 |
|
C1 |
C5 |
H13 |
110.709 |
|
C1 |
C5 |
H14 |
112.642 |
|
C1 |
C6 |
H10 |
110.830 |
|
C1 |
C6 |
H15 |
110.709 |
|
C1 |
C6 |
H16 |
112.642 |
|
C2 |
C1 |
H3 |
106.934 |
|
C2 |
C7 |
H11 |
110.830 |
|
C2 |
C7 |
H17 |
110.709 |
|
C2 |
C7 |
H18 |
112.642 |
|
C2 |
C8 |
H12 |
110.830 |
|
C2 |
C8 |
H19 |
110.709 |
|
C2 |
C8 |
H20 |
112.642 |
|
H3 |
C1 |
C5 |
107.861 |
|
H3 |
C1 |
C6 |
107.861 |
|
H4 |
C2 |
C7 |
107.861 |
|
H4 |
C2 |
C8 |
107.861 |
|
H9 |
C5 |
H13 |
107.374 |
|
H9 |
C5 |
H14 |
107.784 |
|
H10 |
C6 |
H15 |
107.374 |
|
H10 |
C6 |
H16 |
107.784 |
|
H11 |
C7 |
H17 |
107.374 |
|
H11 |
C7 |
H18 |
107.784 |
|
H12 |
C8 |
H19 |
107.374 |
|
H12 |
C8 |
H20 |
107.784 |
|
H13 |
C5 |
H14 |
107.277 |
|
H15 |
C6 |
H16 |
107.277 |
|
H17 |
C7 |
H18 |
107.277 |
|
H19 |
C8 |
H20 |
107.277 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.