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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
CCD/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7823 |
0.0000 |
|
0.0000 |
-0.0000 |
0.7823 |
| C2 |
0.0000 |
-0.7823 |
0.0000 |
|
-0.0000 |
0.0000 |
-0.7823 |
| H3 |
-1.0619 |
1.1059 |
0.0000 |
|
0.4474 |
-0.9630 |
1.1059 |
| H4 |
1.0619 |
-1.1059 |
0.0000 |
|
-0.4474 |
0.9630 |
-1.1059 |
| C5 |
0.6789 |
1.3685 |
1.2693 |
|
0.8651 |
1.1504 |
1.3685 |
| C6 |
0.6789 |
1.3685 |
-1.2693 |
|
-1.4371 |
0.0809 |
1.3685 |
| C7 |
-0.6789 |
-1.3685 |
1.2693 |
|
1.4371 |
-0.0809 |
-1.3685 |
| C8 |
-0.6789 |
-1.3685 |
-1.2693 |
|
-0.8651 |
-1.1504 |
-1.3685 |
| H9 |
1.7134 |
0.9905 |
1.3605 |
|
0.5120 |
2.1271 |
0.9905 |
| H10 |
1.7134 |
0.9905 |
-1.3605 |
|
-1.9557 |
0.9807 |
0.9905 |
| H11 |
-1.7134 |
-0.9905 |
1.3605 |
|
1.9557 |
-0.9807 |
-0.9905 |
| H12 |
-1.7134 |
-0.9905 |
-1.3605 |
|
-0.5120 |
-2.1271 |
-0.9905 |
| H13 |
0.7229 |
2.4690 |
1.2052 |
|
0.7885 |
1.1634 |
2.4690 |
| H14 |
0.1333 |
1.1074 |
2.1891 |
|
1.9292 |
1.0432 |
1.1074 |
| H15 |
0.7229 |
2.4690 |
-1.2052 |
|
-1.3976 |
0.1479 |
2.4690 |
| H16 |
0.1333 |
1.1074 |
-2.1891 |
|
-2.0415 |
-0.8014 |
1.1074 |
| H17 |
-0.7229 |
-2.4690 |
1.2052 |
|
1.3976 |
-0.1479 |
-2.4690 |
| H18 |
-0.1333 |
-1.1074 |
2.1891 |
|
2.0415 |
0.8014 |
-1.1074 |
| H19 |
-0.7229 |
-2.4690 |
-1.2052 |
|
-0.7885 |
-1.1634 |
-2.4690 |
| H20 |
-0.1333 |
-1.1074 |
-2.1891 |
|
-1.9292 |
-1.0432 |
-1.1074 |
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 |
|
1.5646 |
1.1101 |
2.1662 |
1.5542 |
1.5542 |
2.5880 |
2.5880 |
2.1978 |
2.1978 |
2.8159 |
2.8159 |
2.1955 |
2.2172 |
2.1955 |
2.2172 |
3.5420 |
2.8950 |
3.5420 |
2.8950 |
| C2 |
1.5646 |
| 2.1662 |
1.1101 |
2.5880 |
2.5880 |
1.5542 |
1.5542 |
2.8159 |
2.8159 |
2.1978 |
2.1978 |
3.5420 |
2.8950 |
3.5420 |
2.8950 |
2.1955 |
2.2172 |
2.1955 |
2.2172 |
| H3 |
1.1101 |
2.1662 |
| 3.0663 |
2.1703 |
2.1703 |
2.8071 |
2.8071 |
3.0930 |
3.0930 |
2.5827 |
2.5827 |
2.5488 |
2.4941 |
2.5488 |
2.4941 |
3.7878 |
3.2486 |
3.7878 |
3.2486 |
| H4 |
2.1662 |
1.1101 |
3.0663 |
| 2.8071 |
2.8071 |
2.1703 |
2.1703 |
2.5827 |
2.5827 |
3.0930 |
3.0930 |
3.7878 |
3.2486 |
3.7878 |
3.2486 |
2.5488 |
2.4941 |
2.5488 |
2.4941 |
| C5 |
1.5542 |
2.5880 |
2.1703 |
2.8071 |
| 2.5385 |
3.0552 |
3.9722 |
1.1052 |
2.8511 |
3.3610 |
4.2666 |
1.1033 |
1.1009 |
2.7085 |
3.5109 |
4.0860 |
2.7633 |
4.7764 |
4.3302 |
| C6 |
1.5542 |
2.5880 |
2.1703 |
2.8071 |
2.5385 |
| 3.9722 |
3.0552 |
2.8511 |
1.1052 |
4.2666 |
3.3610 |
2.7085 |
3.5109 |
1.1033 |
1.1009 |
4.7764 |
4.3302 |
4.0860 |
2.7633 |
| C7 |
2.5880 |
1.5542 |
2.8071 |
2.1703 |
3.0552 |
3.9722 |
| 2.5385 |
3.3610 |
4.2666 |
1.1052 |
2.8511 |
4.0860 |
2.7633 |
4.7764 |
4.3302 |
1.1033 |
1.1009 |
2.7085 |
3.5109 |
| C8 |
2.5880 |
1.5542 |
2.8071 |
2.1703 |
3.9722 |
3.0552 |
2.5385 |
| 4.2666 |
3.3610 |
2.8511 |
1.1052 |
4.7764 |
4.3302 |
4.0860 |
2.7633 |
2.7085 |
3.5109 |
1.1033 |
1.1009 |
| H9 |
2.1978 |
2.8159 |
3.0930 |
2.5827 |
1.1052 |
2.8511 |
3.3610 |
4.2666 |
| 2.7210 |
3.9582 |
4.8033 |
1.7864 |
1.7880 |
3.1225 |
3.8872 |
4.2342 |
2.9152 |
4.9484 |
4.5179 |
| H10 |
2.1978 |
2.8159 |
3.0930 |
2.5827 |
2.8511 |
1.1052 |
4.2666 |
3.3610 |
2.7210 |
| 4.8033 |
3.9582 |
3.1225 |
3.8872 |
1.7864 |
1.7880 |
4.9484 |
4.5179 |
4.2342 |
2.9152 |
| H11 |
2.8159 |
2.1978 |
2.5827 |
3.0930 |
3.3610 |
4.2666 |
1.1052 |
2.8511 |
3.9582 |
4.8033 |
| 2.7210 |
4.2342 |
2.9152 |
4.9484 |
4.5179 |
1.7864 |
1.7880 |
3.1225 |
3.8872 |
| H12 |
2.8159 |
2.1978 |
2.5827 |
3.0930 |
4.2666 |
3.3610 |
2.8511 |
1.1052 |
4.8033 |
3.9582 |
2.7210 |
| 4.9484 |
4.5179 |
4.2342 |
2.9152 |
3.1225 |
3.8872 |
1.7864 |
1.7880 |
| H13 |
2.1955 |
3.5420 |
2.5488 |
3.7878 |
1.1033 |
2.7085 |
4.0860 |
4.7764 |
1.7864 |
3.1225 |
4.2342 |
4.9484 |
| 1.7803 |
2.4104 |
3.7045 |
5.1453 |
3.8069 |
5.6820 |
5.0046 |
| H14 |
2.2172 |
2.8950 |
2.4941 |
3.2486 |
1.1009 |
3.5109 |
2.7633 |
4.3302 |
1.7880 |
3.8872 |
2.9152 |
4.5179 |
1.7803 |
| 3.7045 |
4.3782 |
3.8069 |
2.2309 |
5.0046 |
4.9138 |
| H15 |
2.1955 |
3.5420 |
2.5488 |
3.7878 |
2.7085 |
1.1033 |
4.7764 |
4.0860 |
3.1225 |
1.7864 |
4.9484 |
4.2342 |
2.4104 |
3.7045 |
| 1.7803 |
5.6820 |
5.0046 |
5.1453 |
3.8069 |
| H16 |
2.2172 |
2.8950 |
2.4941 |
3.2486 |
3.5109 |
1.1009 |
4.3302 |
2.7633 |
3.8872 |
1.7880 |
4.5179 |
2.9152 |
3.7045 |
4.3782 |
1.7803 |
| 5.0046 |
4.9138 |
3.8069 |
2.2309 |
| H17 |
3.5420 |
2.1955 |
3.7878 |
2.5488 |
4.0860 |
4.7764 |
1.1033 |
2.7085 |
4.2342 |
4.9484 |
1.7864 |
3.1225 |
5.1453 |
3.8069 |
5.6820 |
5.0046 |
| 1.7803 |
2.4104 |
3.7045 |
| H18 |
2.8950 |
2.2172 |
3.2486 |
2.4941 |
2.7633 |
4.3302 |
1.1009 |
3.5109 |
2.9152 |
4.5179 |
1.7880 |
3.8872 |
3.8069 |
2.2309 |
5.0046 |
4.9138 |
1.7803 |
| 3.7045 |
4.3782 |
| H19 |
3.5420 |
2.1955 |
3.7878 |
2.5488 |
4.7764 |
4.0860 |
2.7085 |
1.1033 |
4.9484 |
4.2342 |
3.1225 |
1.7864 |
5.6820 |
5.0046 |
5.1453 |
3.8069 |
2.4104 |
3.7045 |
| 1.7803 |
| H20 |
2.8950 |
2.2172 |
3.2486 |
2.4941 |
4.3302 |
2.7633 |
3.5109 |
1.1009 |
4.5179 |
2.9152 |
3.8872 |
1.7880 |
5.0046 |
4.9138 |
3.8069 |
2.2309 |
3.7045 |
4.3782 |
1.7803 |
|
Maximum atom distance is 5.6820Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.158 |
|
C1 |
C2 |
C8 |
112.158 |
|
C2 |
C1 |
C5 |
112.158 |
|
C2 |
C1 |
C6 |
112.158 |
|
C5 |
C1 |
C6 |
109.506 |
|
C7 |
C2 |
C8 |
109.506 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
106.948 |
|
C1 |
C5 |
H9 |
110.323 |
|
C1 |
C5 |
H13 |
110.259 |
|
C1 |
C5 |
H14 |
112.117 |
|
C1 |
C6 |
H10 |
110.323 |
|
C1 |
C6 |
H15 |
110.259 |
|
C1 |
C6 |
H16 |
112.117 |
|
C2 |
C1 |
H3 |
106.948 |
|
C2 |
C7 |
H11 |
110.323 |
|
C2 |
C7 |
H17 |
110.259 |
|
C2 |
C7 |
H18 |
112.117 |
|
C2 |
C8 |
H12 |
110.323 |
|
C2 |
C8 |
H19 |
110.259 |
|
C2 |
C8 |
H20 |
112.117 |
|
H3 |
C1 |
C5 |
107.931 |
|
H3 |
C1 |
C6 |
107.931 |
|
H4 |
C2 |
C7 |
107.931 |
|
H4 |
C2 |
C8 |
107.931 |
|
H9 |
C5 |
H13 |
107.971 |
|
H9 |
C5 |
H14 |
108.288 |
|
H10 |
C6 |
H15 |
107.971 |
|
H10 |
C6 |
H16 |
108.288 |
|
H11 |
C7 |
H17 |
107.971 |
|
H11 |
C7 |
H18 |
108.288 |
|
H12 |
C8 |
H19 |
107.971 |
|
H12 |
C8 |
H20 |
108.288 |
|
H13 |
C5 |
H14 |
107.748 |
|
H15 |
C6 |
H16 |
107.748 |
|
H17 |
C7 |
H18 |
107.748 |
|
H19 |
C8 |
H20 |
107.748 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.