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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
B3LYPultrafine/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2324 |
0.7409 |
0.0000 |
|
-0.0252 |
0.2310 |
0.7409 |
| C2 |
0.2324 |
-0.7409 |
0.0000 |
|
0.0252 |
-0.2310 |
-0.7409 |
| H3 |
-1.3346 |
0.7353 |
0.0000 |
|
-0.1445 |
1.3268 |
0.7353 |
| H4 |
1.3346 |
-0.7353 |
0.0000 |
|
0.1445 |
-1.3268 |
-0.7353 |
| C5 |
0.2324 |
1.5006 |
1.2547 |
|
1.2725 |
-0.0952 |
1.5006 |
| C6 |
0.2324 |
1.5006 |
-1.2547 |
|
-1.2222 |
-0.3669 |
1.5006 |
| C7 |
-0.2324 |
-1.5006 |
1.2547 |
|
1.2222 |
0.3669 |
-1.5006 |
| C8 |
-0.2324 |
-1.5006 |
-1.2547 |
|
-1.2725 |
0.0952 |
-1.5006 |
| H9 |
1.3270 |
1.4785 |
1.3431 |
|
1.4789 |
-1.1737 |
1.4785 |
| H10 |
1.3270 |
1.4785 |
-1.3431 |
|
-1.1915 |
-1.4646 |
1.4785 |
| H11 |
-1.3270 |
-1.4785 |
1.3431 |
|
1.1915 |
1.4646 |
-1.4785 |
| H12 |
-1.3270 |
-1.4785 |
-1.3431 |
|
-1.4789 |
1.1737 |
-1.4785 |
| H13 |
-0.0720 |
2.5526 |
1.2039 |
|
1.1890 |
0.2019 |
2.5526 |
| H14 |
-0.1859 |
1.0838 |
2.1759 |
|
2.1430 |
0.4204 |
1.0838 |
| H15 |
-0.0720 |
2.5526 |
-1.2039 |
|
-1.2046 |
-0.0588 |
2.5526 |
| H16 |
-0.1859 |
1.0838 |
-2.1759 |
|
-2.1832 |
-0.0508 |
1.0838 |
| H17 |
0.0720 |
-2.5526 |
1.2039 |
|
1.2046 |
0.0588 |
-2.5526 |
| H18 |
0.1859 |
-1.0838 |
2.1759 |
|
2.1832 |
0.0508 |
-1.0838 |
| H19 |
0.0720 |
-2.5526 |
-1.2039 |
|
-1.1890 |
-0.2019 |
-2.5526 |
| H20 |
0.1859 |
-1.0838 |
-2.1759 |
|
-2.1430 |
-0.4204 |
-1.0838 |
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 |
|
1.5529 |
1.1023 |
2.1529 |
1.5387 |
1.5387 |
2.5687 |
2.5687 |
2.1862 |
2.1862 |
2.8156 |
2.8156 |
2.1812 |
2.2033 |
2.1812 |
2.2033 |
3.5198 |
2.8704 |
3.5198 |
2.8704 |
| C2 |
1.5529 |
| 2.1529 |
1.1023 |
2.5687 |
2.5687 |
1.5387 |
1.5387 |
2.8156 |
2.8156 |
2.1862 |
2.1862 |
3.5198 |
2.8704 |
3.5198 |
2.8704 |
2.1812 |
2.2033 |
2.1812 |
2.2033 |
| H3 |
1.1023 |
2.1529 |
| 3.0476 |
2.1484 |
2.1484 |
2.7908 |
2.7908 |
3.0725 |
3.0725 |
2.5894 |
2.5894 |
2.5192 |
2.4851 |
2.5192 |
2.4851 |
3.7734 |
3.2181 |
3.7734 |
3.2181 |
| H4 |
2.1529 |
1.1023 |
3.0476 |
| 2.7908 |
2.7908 |
2.1484 |
2.1484 |
2.5894 |
2.5894 |
3.0725 |
3.0725 |
3.7734 |
3.2181 |
3.7734 |
3.2181 |
2.5192 |
2.4851 |
2.5192 |
2.4851 |
| C5 |
1.5387 |
2.5687 |
2.1484 |
2.7908 |
| 2.5094 |
3.0369 |
3.9396 |
1.0984 |
2.8191 |
3.3637 |
4.2491 |
1.0963 |
1.0942 |
2.6915 |
3.4811 |
4.0567 |
2.7440 |
4.7433 |
4.2954 |
| C6 |
1.5387 |
2.5687 |
2.1484 |
2.7908 |
2.5094 |
| 3.9396 |
3.0369 |
2.8191 |
1.0984 |
4.2491 |
3.3637 |
2.6915 |
3.4811 |
1.0963 |
1.0942 |
4.7433 |
4.2954 |
4.0567 |
2.7440 |
| C7 |
2.5687 |
1.5387 |
2.7908 |
2.1484 |
3.0369 |
3.9396 |
| 2.5094 |
3.3637 |
4.2491 |
1.0984 |
2.8191 |
4.0567 |
2.7440 |
4.7433 |
4.2954 |
1.0963 |
1.0942 |
2.6915 |
3.4811 |
| C8 |
2.5687 |
1.5387 |
2.7908 |
2.1484 |
3.9396 |
3.0369 |
2.5094 |
| 4.2491 |
3.3637 |
2.8191 |
1.0984 |
4.7433 |
4.2954 |
4.0567 |
2.7440 |
2.6915 |
3.4811 |
1.0963 |
1.0942 |
| H9 |
2.1862 |
2.8156 |
3.0725 |
2.5894 |
1.0984 |
2.8191 |
3.3637 |
4.2491 |
| 2.6862 |
3.9733 |
4.7961 |
1.7692 |
1.7715 |
3.0980 |
3.8507 |
4.2242 |
2.9259 |
4.9307 |
4.5001 |
| H10 |
2.1862 |
2.8156 |
3.0725 |
2.5894 |
2.8191 |
1.0984 |
4.2491 |
3.3637 |
2.6862 |
| 4.7961 |
3.9733 |
3.0980 |
3.8507 |
1.7692 |
1.7715 |
4.9307 |
4.5001 |
4.2242 |
2.9259 |
| H11 |
2.8156 |
2.1862 |
2.5894 |
3.0725 |
3.3637 |
4.2491 |
1.0984 |
2.8191 |
3.9733 |
4.7961 |
| 2.6862 |
4.2242 |
2.9259 |
4.9307 |
4.5001 |
1.7692 |
1.7715 |
3.0980 |
3.8507 |
| H12 |
2.8156 |
2.1862 |
2.5894 |
3.0725 |
4.2491 |
3.3637 |
2.8191 |
1.0984 |
4.7961 |
3.9733 |
2.6862 |
| 4.9307 |
4.5001 |
4.2242 |
2.9259 |
3.0980 |
3.8507 |
1.7692 |
1.7715 |
| H13 |
2.1812 |
3.5198 |
2.5192 |
3.7734 |
1.0963 |
2.6915 |
4.0567 |
4.7433 |
1.7692 |
3.0980 |
4.2242 |
4.9307 |
| 1.7650 |
2.4078 |
3.6869 |
5.1072 |
3.7729 |
5.6464 |
4.9712 |
| H14 |
2.2033 |
2.8704 |
2.4851 |
3.2181 |
1.0942 |
3.4811 |
2.7440 |
4.2954 |
1.7715 |
3.8507 |
2.9259 |
4.5001 |
1.7650 |
| 3.6869 |
4.3518 |
3.7729 |
2.1993 |
4.9712 |
4.8760 |
| H15 |
2.1812 |
3.5198 |
2.5192 |
3.7734 |
2.6915 |
1.0963 |
4.7433 |
4.0567 |
3.0980 |
1.7692 |
4.9307 |
4.2242 |
2.4078 |
3.6869 |
| 1.7650 |
5.6464 |
4.9712 |
5.1072 |
3.7729 |
| H16 |
2.2033 |
2.8704 |
2.4851 |
3.2181 |
3.4811 |
1.0942 |
4.2954 |
2.7440 |
3.8507 |
1.7715 |
4.5001 |
2.9259 |
3.6869 |
4.3518 |
1.7650 |
| 4.9712 |
4.8760 |
3.7729 |
2.1993 |
| H17 |
3.5198 |
2.1812 |
3.7734 |
2.5192 |
4.0567 |
4.7433 |
1.0963 |
2.6915 |
4.2242 |
4.9307 |
1.7692 |
3.0980 |
5.1072 |
3.7729 |
5.6464 |
4.9712 |
| 1.7650 |
2.4078 |
3.6869 |
| H18 |
2.8704 |
2.2033 |
3.2181 |
2.4851 |
2.7440 |
4.2954 |
1.0942 |
3.4811 |
2.9259 |
4.5001 |
1.7715 |
3.8507 |
3.7729 |
2.1993 |
4.9712 |
4.8760 |
1.7650 |
| 3.6869 |
4.3518 |
| H19 |
3.5198 |
2.1812 |
3.7734 |
2.5192 |
4.7433 |
4.0567 |
2.6915 |
1.0963 |
4.9307 |
4.2242 |
3.0980 |
1.7692 |
5.6464 |
4.9712 |
5.1072 |
3.7729 |
2.4078 |
3.6869 |
| 1.7650 |
| H20 |
2.8704 |
2.2033 |
3.2181 |
2.4851 |
4.2954 |
2.7440 |
3.4811 |
1.0942 |
4.5001 |
2.9259 |
3.8507 |
1.7715 |
4.9712 |
4.8760 |
3.7729 |
2.1993 |
3.6869 |
4.3518 |
1.7650 |
|
Maximum atom distance is 5.6464Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.378 |
|
C1 |
C2 |
C8 |
112.378 |
|
C2 |
C1 |
C5 |
112.378 |
|
C2 |
C1 |
C6 |
112.378 |
|
C5 |
C1 |
C6 |
109.266 |
|
C7 |
C2 |
C8 |
109.266 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.126 |
|
C1 |
C5 |
H9 |
110.898 |
|
C1 |
C5 |
H13 |
110.617 |
|
C1 |
C5 |
H14 |
112.519 |
|
C1 |
C6 |
H10 |
110.898 |
|
C1 |
C6 |
H15 |
110.617 |
|
C1 |
C6 |
H16 |
112.519 |
|
C2 |
C1 |
H3 |
107.126 |
|
C2 |
C7 |
H11 |
110.898 |
|
C2 |
C7 |
H17 |
110.617 |
|
C2 |
C7 |
H18 |
112.519 |
|
C2 |
C8 |
H12 |
110.898 |
|
C2 |
C8 |
H19 |
110.617 |
|
C2 |
C8 |
H20 |
112.519 |
|
H3 |
C1 |
C5 |
107.730 |
|
H3 |
C1 |
C6 |
107.730 |
|
H4 |
C2 |
C7 |
107.730 |
|
H4 |
C2 |
C8 |
107.730 |
|
H9 |
C5 |
H13 |
107.438 |
|
H9 |
C5 |
H14 |
107.792 |
|
H10 |
C6 |
H15 |
107.438 |
|
H10 |
C6 |
H16 |
107.792 |
|
H11 |
C7 |
H17 |
107.438 |
|
H11 |
C7 |
H18 |
107.792 |
|
H12 |
C8 |
H19 |
107.438 |
|
H12 |
C8 |
H20 |
107.792 |
|
H13 |
C5 |
H14 |
107.362 |
|
H15 |
C6 |
H16 |
107.362 |
|
H17 |
C7 |
H18 |
107.362 |
|
H19 |
C8 |
H20 |
107.362 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.