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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 CH3CH(CH3)CH3 (Isobutane)
1A1 C3V
1910171554
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 INChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N
B3PW91/STO-3G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3802 |
|
-0.0000 |
-0.0000 |
-0.3802 |
| H2 |
0.0000 |
0.0000 |
1.4857 |
|
-0.0000 |
-0.0000 |
-1.4857 |
| C3 |
0.0000 |
1.4777 |
-0.0995 |
|
1.4777 |
0.0000 |
0.0995 |
| C4 |
1.2797 |
-0.7389 |
-0.0995 |
|
-0.7389 |
-1.2797 |
0.0995 |
| C5 |
-1.2797 |
-0.7389 |
-0.0995 |
|
-0.7389 |
1.2797 |
0.0995 |
| H6 |
0.0000 |
1.5282 |
-1.1978 |
|
1.5282 |
0.0000 |
1.1978 |
| H7 |
1.3234 |
-0.7641 |
-1.1978 |
|
-0.7641 |
-1.3234 |
1.1978 |
| H8 |
-1.3234 |
-0.7641 |
-1.1978 |
|
-0.7641 |
1.3234 |
1.1978 |
| H9 |
0.8913 |
2.0050 |
0.2696 |
|
2.0050 |
-0.8913 |
-0.2696 |
| H10 |
-0.8913 |
2.0050 |
0.2696 |
|
2.0050 |
0.8913 |
-0.2696 |
| H11 |
1.2908 |
-1.7744 |
0.2696 |
|
-1.7744 |
-1.2908 |
-0.2696 |
| H12 |
2.1820 |
-0.2306 |
0.2696 |
|
-0.2306 |
-2.1820 |
-0.2696 |
| H13 |
-2.1820 |
-0.2306 |
0.2696 |
|
-0.2306 |
2.1820 |
-0.2696 |
| H14 |
-1.2908 |
-1.7744 |
0.2696 |
|
-1.7744 |
1.2908 |
-0.2696 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.1055 |
1.5536 |
1.5536 |
1.5536 |
2.1967 |
2.1967 |
2.1967 |
2.1970 |
2.1970 |
2.1970 |
2.1970 |
2.1970 |
2.1970 |
| H2 |
1.1055 |
| 2.1672 |
2.1672 |
2.1672 |
3.0881 |
3.0881 |
3.0881 |
2.5087 |
2.5087 |
2.5087 |
2.5087 |
2.5087 |
2.5087 |
| C3 |
1.5536 |
2.1672 |
| 2.5595 |
2.5595 |
1.0994 |
2.8255 |
2.8255 |
1.0994 |
1.0994 |
3.5183 |
2.7957 |
2.7957 |
3.5183 |
| C4 |
1.5536 |
2.1672 |
2.5595 |
| 2.5595 |
2.8255 |
1.0994 |
2.8255 |
2.7957 |
3.5183 |
1.0994 |
1.0994 |
3.5183 |
2.7957 |
| C5 |
1.5536 |
2.1672 |
2.5595 |
2.5595 |
| 2.8255 |
2.8255 |
1.0994 |
3.5183 |
2.7957 |
2.7957 |
3.5183 |
1.0994 |
1.0994 |
| H6 |
2.1967 |
3.0881 |
1.0994 |
2.8255 |
2.8255 |
| 2.6469 |
2.6469 |
1.7819 |
1.7819 |
3.8375 |
3.1636 |
3.1636 |
3.8375 |
| H7 |
2.1967 |
3.0881 |
2.8255 |
1.0994 |
2.8255 |
2.6469 |
| 2.6469 |
3.1636 |
3.8375 |
1.7819 |
1.7819 |
3.8375 |
3.1636 |
| H8 |
2.1967 |
3.0881 |
2.8255 |
2.8255 |
1.0994 |
2.6469 |
2.6469 |
| 3.8375 |
3.1636 |
3.1636 |
3.8375 |
1.7819 |
1.7819 |
| H9 |
2.1970 |
2.5087 |
1.0994 |
2.7957 |
3.5183 |
1.7819 |
3.1636 |
3.8375 |
| 1.7825 |
3.8005 |
2.5815 |
3.8005 |
4.3641 |
| H10 |
2.1970 |
2.5087 |
1.0994 |
3.5183 |
2.7957 |
1.7819 |
3.8375 |
3.1636 |
1.7825 |
| 4.3641 |
3.8005 |
2.5815 |
3.8005 |
| H11 |
2.1970 |
2.5087 |
3.5183 |
1.0994 |
2.7957 |
3.8375 |
1.7819 |
3.1636 |
3.8005 |
4.3641 |
| 1.7825 |
3.8005 |
2.5815 |
| H12 |
2.1970 |
2.5087 |
2.7957 |
1.0994 |
3.5183 |
3.1636 |
1.7819 |
3.8375 |
2.5815 |
3.8005 |
1.7825 |
| 4.3641 |
3.8005 |
| H13 |
2.1970 |
2.5087 |
2.7957 |
3.5183 |
1.0994 |
3.1636 |
3.8375 |
1.7819 |
3.8005 |
2.5815 |
3.8005 |
4.3641 |
| 1.7825 |
| H14 |
2.1970 |
2.5087 |
3.5183 |
2.7957 |
1.0994 |
3.8375 |
3.1636 |
1.7819 |
4.3641 |
3.8005 |
2.5815 |
3.8005 |
1.7825 |
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Maximum atom distance is 4.3641Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
110.915 |
|
C3 |
C1 |
C5 |
110.915 |
|
C4 |
C1 |
C5 |
110.915 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.616 |
|
C1 |
C3 |
H9 |
110.641 |
|
C1 |
C3 |
H10 |
110.641 |
|
C1 |
C4 |
H7 |
110.616 |
|
C1 |
C4 |
H11 |
110.641 |
|
C1 |
C4 |
H12 |
110.641 |
|
C1 |
C5 |
H8 |
110.616 |
|
C1 |
C5 |
H13 |
110.641 |
|
C1 |
C5 |
H14 |
110.641 |
|
H2 |
C1 |
C3 |
107.985 |
|
H2 |
C1 |
C4 |
107.985 |
|
H2 |
C1 |
C5 |
107.985 |
|
H6 |
C3 |
H9 |
108.265 |
|
H6 |
C3 |
H10 |
108.265 |
|
H7 |
C4 |
H11 |
108.265 |
|
H7 |
C4 |
H12 |
108.265 |
|
H8 |
C5 |
H13 |
108.265 |
|
H8 |
C5 |
H14 |
108.265 |
|
H9 |
C3 |
H10 |
108.325 |
|
H11 |
C4 |
H12 |
108.325 |
|
H13 |
C5 |
H14 |
108.325 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.