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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
B1B95/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2439 |
0.7337 |
0.0000 |
|
0.0279 |
-0.2423 |
0.7337 |
| C2 |
0.2439 |
-0.7337 |
0.0000 |
|
-0.0279 |
0.2423 |
-0.7337 |
| H3 |
-1.3433 |
0.7168 |
0.0000 |
|
0.1535 |
-1.3345 |
0.7168 |
| H4 |
1.3433 |
-0.7168 |
0.0000 |
|
-0.1535 |
1.3345 |
-0.7168 |
| C5 |
0.2439 |
1.4853 |
1.2498 |
|
1.2138 |
0.3851 |
1.4853 |
| C6 |
0.2439 |
1.4853 |
-1.2498 |
|
-1.2695 |
0.0995 |
1.4853 |
| C7 |
-0.2439 |
-1.4853 |
1.2498 |
|
1.2695 |
-0.0995 |
-1.4853 |
| C8 |
-0.2439 |
-1.4853 |
-1.2498 |
|
-1.2138 |
-0.3851 |
-1.4853 |
| H9 |
1.3380 |
1.4408 |
1.3053 |
|
1.1439 |
1.4783 |
1.4408 |
| H10 |
1.3380 |
1.4408 |
-1.3053 |
|
-1.4496 |
1.1800 |
1.4408 |
| H11 |
-1.3380 |
-1.4408 |
1.3053 |
|
1.4496 |
-1.1800 |
-1.4408 |
| H12 |
-1.3380 |
-1.4408 |
-1.3053 |
|
-1.1439 |
-1.4783 |
-1.4408 |
| H13 |
-0.0521 |
2.5383 |
1.1994 |
|
1.1975 |
0.0853 |
2.5383 |
| H14 |
-0.1692 |
1.0613 |
2.1683 |
|
2.1734 |
0.0796 |
1.0613 |
| H15 |
-0.0521 |
2.5383 |
-1.1994 |
|
-1.1856 |
-0.1888 |
2.5383 |
| H16 |
-0.1692 |
1.0613 |
-2.1683 |
|
-2.1347 |
-0.4159 |
1.0613 |
| H17 |
0.0521 |
-2.5383 |
1.1994 |
|
1.1856 |
0.1888 |
-2.5383 |
| H18 |
0.1692 |
-1.0613 |
2.1683 |
|
2.1347 |
0.4159 |
-1.0613 |
| H19 |
0.0521 |
-2.5383 |
-1.1994 |
|
-1.1975 |
-0.0853 |
-2.5383 |
| H20 |
0.1692 |
-1.0613 |
-2.1683 |
|
-2.1734 |
-0.0796 |
-1.0613 |
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 |
|
1.5464 |
1.0995 |
2.1501 |
1.5378 |
1.5378 |
2.5468 |
2.5468 |
2.1693 |
2.1693 |
2.7621 |
2.7621 |
2.1752 |
2.1942 |
2.1752 |
2.1942 |
3.4974 |
2.8450 |
3.4974 |
2.8450 |
| C2 |
1.5464 |
| 2.1501 |
1.0995 |
2.5468 |
2.5468 |
1.5378 |
1.5378 |
2.7621 |
2.7621 |
2.1693 |
2.1693 |
3.4974 |
2.8450 |
3.4974 |
2.8450 |
2.1752 |
2.1942 |
2.1752 |
2.1942 |
| H3 |
1.0995 |
2.1501 |
| 3.0452 |
2.1615 |
2.1615 |
2.7604 |
2.7604 |
3.0687 |
3.0687 |
2.5217 |
2.5217 |
2.5345 |
2.4897 |
2.5345 |
2.4897 |
3.7391 |
3.1860 |
3.7391 |
3.1860 |
| H4 |
2.1501 |
1.0995 |
3.0452 |
| 2.7604 |
2.7604 |
2.1615 |
2.1615 |
2.5217 |
2.5217 |
3.0687 |
3.0687 |
3.7391 |
3.1860 |
3.7391 |
3.1860 |
2.5345 |
2.4897 |
2.5345 |
2.4897 |
| C5 |
1.5378 |
2.5468 |
2.1615 |
2.7604 |
| 2.4996 |
3.0105 |
3.9129 |
1.0964 |
2.7799 |
3.3268 |
4.1944 |
1.0949 |
1.0927 |
2.6823 |
3.4690 |
4.0285 |
2.7083 |
4.7143 |
4.2631 |
| C6 |
1.5378 |
2.5468 |
2.1615 |
2.7604 |
2.4996 |
| 3.9129 |
3.0105 |
2.7799 |
1.0964 |
4.1944 |
3.3268 |
2.6823 |
3.4690 |
1.0949 |
1.0927 |
4.7143 |
4.2631 |
4.0285 |
2.7083 |
| C7 |
2.5468 |
1.5378 |
2.7604 |
2.1615 |
3.0105 |
3.9129 |
| 2.4996 |
3.3268 |
4.1944 |
1.0964 |
2.7799 |
4.0285 |
2.7083 |
4.7143 |
4.2631 |
1.0949 |
1.0927 |
2.6823 |
3.4690 |
| C8 |
2.5468 |
1.5378 |
2.7604 |
2.1615 |
3.9129 |
3.0105 |
2.4996 |
| 4.1944 |
3.3268 |
2.7799 |
1.0964 |
4.7143 |
4.2631 |
4.0285 |
2.7083 |
2.6823 |
3.4690 |
1.0949 |
1.0927 |
| H9 |
2.1693 |
2.7621 |
3.0687 |
2.5217 |
1.0964 |
2.7799 |
3.3268 |
4.1944 |
| 2.6106 |
3.9324 |
4.7201 |
1.7743 |
1.7777 |
3.0676 |
3.8054 |
4.1830 |
2.8933 |
4.8744 |
4.4376 |
| H10 |
2.1693 |
2.7621 |
3.0687 |
2.5217 |
2.7799 |
1.0964 |
4.1944 |
3.3268 |
2.6106 |
| 4.7201 |
3.9324 |
3.0676 |
3.8054 |
1.7743 |
1.7777 |
4.8744 |
4.4376 |
4.1830 |
2.8933 |
| H11 |
2.7621 |
2.1693 |
2.5217 |
3.0687 |
3.3268 |
4.1944 |
1.0964 |
2.7799 |
3.9324 |
4.7201 |
| 2.6106 |
4.1830 |
2.8933 |
4.8744 |
4.4376 |
1.7743 |
1.7777 |
3.0676 |
3.8054 |
| H12 |
2.7621 |
2.1693 |
2.5217 |
3.0687 |
4.1944 |
3.3268 |
2.7799 |
1.0964 |
4.7201 |
3.9324 |
2.6106 |
| 4.8744 |
4.4376 |
4.1830 |
2.8933 |
3.0676 |
3.8054 |
1.7743 |
1.7777 |
| H13 |
2.1752 |
3.4974 |
2.5345 |
3.7391 |
1.0949 |
2.6823 |
4.0285 |
4.7143 |
1.7743 |
3.0676 |
4.1830 |
4.8744 |
| 1.7703 |
2.3987 |
3.6791 |
5.0776 |
3.7343 |
5.6157 |
4.9343 |
| H14 |
2.1942 |
2.8450 |
2.4897 |
3.1860 |
1.0927 |
3.4690 |
2.7083 |
4.2631 |
1.7777 |
3.8054 |
2.8933 |
4.4376 |
1.7703 |
| 3.6791 |
4.3366 |
3.7343 |
2.1495 |
4.9343 |
4.8400 |
| H15 |
2.1752 |
3.4974 |
2.5345 |
3.7391 |
2.6823 |
1.0949 |
4.7143 |
4.0285 |
3.0676 |
1.7743 |
4.8744 |
4.1830 |
2.3987 |
3.6791 |
| 1.7703 |
5.6157 |
4.9343 |
5.0776 |
3.7343 |
| H16 |
2.1942 |
2.8450 |
2.4897 |
3.1860 |
3.4690 |
1.0927 |
4.2631 |
2.7083 |
3.8054 |
1.7777 |
4.4376 |
2.8933 |
3.6791 |
4.3366 |
1.7703 |
| 4.9343 |
4.8400 |
3.7343 |
2.1495 |
| H17 |
3.4974 |
2.1752 |
3.7391 |
2.5345 |
4.0285 |
4.7143 |
1.0949 |
2.6823 |
4.1830 |
4.8744 |
1.7743 |
3.0676 |
5.0776 |
3.7343 |
5.6157 |
4.9343 |
| 1.7703 |
2.3987 |
3.6791 |
| H18 |
2.8450 |
2.1942 |
3.1860 |
2.4897 |
2.7083 |
4.2631 |
1.0927 |
3.4690 |
2.8933 |
4.4376 |
1.7777 |
3.8054 |
3.7343 |
2.1495 |
4.9343 |
4.8400 |
1.7703 |
| 3.6791 |
4.3366 |
| H19 |
3.4974 |
2.1752 |
3.7391 |
2.5345 |
4.7143 |
4.0285 |
2.6823 |
1.0949 |
4.8744 |
4.1830 |
3.0676 |
1.7743 |
5.6157 |
4.9343 |
5.0776 |
3.7343 |
2.3987 |
3.6791 |
| 1.7703 |
| H20 |
2.8450 |
2.1942 |
3.1860 |
2.4897 |
4.2631 |
2.7083 |
3.4690 |
1.0927 |
4.4376 |
2.8933 |
3.8054 |
1.7777 |
4.9343 |
4.8400 |
3.7343 |
2.1495 |
3.6791 |
4.3366 |
1.7703 |
|
Maximum atom distance is 5.6157Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
111.331 |
|
C1 |
C2 |
C8 |
111.331 |
|
C2 |
C1 |
C5 |
111.331 |
|
C2 |
C1 |
C6 |
111.331 |
|
C5 |
C1 |
C6 |
108.723 |
|
C7 |
C2 |
C8 |
108.723 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.506 |
|
C1 |
C5 |
H9 |
109.743 |
|
C1 |
C5 |
H13 |
110.294 |
|
C1 |
C5 |
H14 |
111.933 |
|
C1 |
C6 |
H10 |
109.743 |
|
C1 |
C6 |
H15 |
110.294 |
|
C1 |
C6 |
H16 |
111.933 |
|
C2 |
C1 |
H3 |
107.506 |
|
C2 |
C7 |
H11 |
109.743 |
|
C2 |
C7 |
H17 |
110.294 |
|
C2 |
C7 |
H18 |
111.933 |
|
C2 |
C8 |
H12 |
109.743 |
|
C2 |
C8 |
H19 |
110.294 |
|
C2 |
C8 |
H20 |
111.933 |
|
H3 |
C1 |
C5 |
108.946 |
|
H3 |
C1 |
C6 |
108.946 |
|
H4 |
C2 |
C7 |
108.946 |
|
H4 |
C2 |
C8 |
108.946 |
|
H9 |
C5 |
H13 |
108.133 |
|
H9 |
C5 |
H14 |
108.597 |
|
H10 |
C6 |
H15 |
108.133 |
|
H10 |
C6 |
H16 |
108.597 |
|
H11 |
C7 |
H17 |
108.133 |
|
H11 |
C7 |
H18 |
108.597 |
|
H12 |
C8 |
H19 |
108.133 |
|
H12 |
C8 |
H20 |
108.597 |
|
H13 |
C5 |
H14 |
108.040 |
|
H15 |
C6 |
H16 |
108.040 |
|
H17 |
C7 |
H18 |
108.040 |
|
H19 |
C8 |
H20 |
108.040 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.