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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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Geometry for CH3CH(CH3)CH3 (Isobutane)
1A1 C3V
1910171554
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 INChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N
MP2/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3799 |
|
0.0000 |
0.0000 |
0.3799 |
| H2 |
0.0000 |
0.0000 |
1.4876 |
|
0.0000 |
0.0000 |
1.4876 |
| C3 |
0.0000 |
1.4561 |
-0.0966 |
|
-0.1775 |
1.4452 |
-0.0966 |
| C4 |
1.2610 |
-0.7280 |
-0.0966 |
|
1.3403 |
-0.5689 |
-0.0966 |
| C5 |
-1.2610 |
-0.7280 |
-0.0966 |
|
-1.1628 |
-0.8763 |
-0.0966 |
| H6 |
0.0000 |
1.4986 |
-1.2010 |
|
-0.1827 |
1.4874 |
-1.2010 |
| H7 |
1.2978 |
-0.7493 |
-1.2010 |
|
1.3795 |
-0.5855 |
-1.2010 |
| H8 |
-1.2978 |
-0.7493 |
-1.2010 |
|
-1.1968 |
-0.9019 |
-1.2010 |
| H9 |
0.8929 |
1.9960 |
0.2624 |
|
0.6430 |
2.0900 |
0.2624 |
| H10 |
-0.8929 |
1.9960 |
0.2624 |
|
-1.1296 |
1.8723 |
0.2624 |
| H11 |
1.2821 |
-1.7713 |
0.2624 |
|
1.4885 |
-1.6018 |
0.2624 |
| H12 |
2.1751 |
-0.2247 |
0.2624 |
|
2.1862 |
0.0421 |
0.2624 |
| H13 |
-2.1751 |
-0.2247 |
0.2624 |
|
-2.1315 |
-0.4882 |
0.2624 |
| H14 |
-1.2821 |
-1.7713 |
0.2624 |
|
-1.0566 |
-1.9144 |
0.2624 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.1077 |
1.5320 |
1.5320 |
1.5320 |
2.1784 |
2.1784 |
2.1784 |
2.1898 |
2.1898 |
2.1898 |
2.1898 |
2.1898 |
2.1898 |
| H2 |
1.1077 |
| 2.1517 |
2.1517 |
2.1517 |
3.0781 |
3.0781 |
3.0781 |
2.5065 |
2.5065 |
2.5065 |
2.5065 |
2.5065 |
2.5065 |
| C3 |
1.5320 |
2.1517 |
| 2.5220 |
2.5220 |
1.1052 |
2.7871 |
2.7871 |
1.1035 |
1.1035 |
3.4912 |
2.7721 |
2.7721 |
3.4912 |
| C4 |
1.5320 |
2.1517 |
2.5220 |
| 2.5220 |
2.7871 |
1.1052 |
2.7871 |
2.7721 |
3.4912 |
1.1035 |
1.1035 |
3.4912 |
2.7721 |
| C5 |
1.5320 |
2.1517 |
2.5220 |
2.5220 |
| 2.7871 |
2.7871 |
1.1052 |
3.4912 |
2.7721 |
2.7721 |
3.4912 |
1.1035 |
1.1035 |
| H6 |
2.1784 |
3.0781 |
1.1052 |
2.7871 |
2.7871 |
| 2.5957 |
2.5957 |
1.7850 |
1.7850 |
3.8050 |
3.1373 |
3.1373 |
3.8050 |
| H7 |
2.1784 |
3.0781 |
2.7871 |
1.1052 |
2.7871 |
2.5957 |
| 2.5957 |
3.1373 |
3.8050 |
1.7850 |
1.7850 |
3.8050 |
3.1373 |
| H8 |
2.1784 |
3.0781 |
2.7871 |
2.7871 |
1.1052 |
2.5957 |
2.5957 |
| 3.8050 |
3.1373 |
3.1373 |
3.8050 |
1.7850 |
1.7850 |
| H9 |
2.1898 |
2.5065 |
1.1035 |
2.7721 |
3.4912 |
1.7850 |
3.1373 |
3.8050 |
| 1.7859 |
3.7874 |
2.5643 |
3.7874 |
4.3501 |
| H10 |
2.1898 |
2.5065 |
1.1035 |
3.4912 |
2.7721 |
1.7850 |
3.8050 |
3.1373 |
1.7859 |
| 4.3501 |
3.7874 |
2.5643 |
3.7874 |
| H11 |
2.1898 |
2.5065 |
3.4912 |
1.1035 |
2.7721 |
3.8050 |
1.7850 |
3.1373 |
3.7874 |
4.3501 |
| 1.7859 |
3.7874 |
2.5643 |
| H12 |
2.1898 |
2.5065 |
2.7721 |
1.1035 |
3.4912 |
3.1373 |
1.7850 |
3.8050 |
2.5643 |
3.7874 |
1.7859 |
| 4.3501 |
3.7874 |
| H13 |
2.1898 |
2.5065 |
2.7721 |
3.4912 |
1.1035 |
3.1373 |
3.8050 |
1.7850 |
3.7874 |
2.5643 |
3.7874 |
4.3501 |
| 1.7859 |
| H14 |
2.1898 |
2.5065 |
3.4912 |
2.7721 |
1.1035 |
3.8050 |
3.1373 |
1.7850 |
4.3501 |
3.7874 |
2.5643 |
3.7874 |
1.7859 |
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Maximum atom distance is 4.3501Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
110.786 |
|
C3 |
C1 |
C5 |
110.786 |
|
C4 |
C1 |
C5 |
110.786 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.329 |
|
C1 |
C3 |
H9 |
111.337 |
|
C1 |
C3 |
H10 |
111.337 |
|
C1 |
C4 |
H7 |
110.329 |
|
C1 |
C4 |
H11 |
111.337 |
|
C1 |
C4 |
H12 |
111.337 |
|
C1 |
C5 |
H8 |
110.329 |
|
C1 |
C5 |
H13 |
111.337 |
|
C1 |
C5 |
H14 |
111.337 |
|
H2 |
C1 |
C3 |
108.122 |
|
H2 |
C1 |
C4 |
108.122 |
|
H2 |
C1 |
C5 |
108.122 |
|
H6 |
C3 |
H9 |
107.832 |
|
H6 |
C3 |
H10 |
107.832 |
|
H7 |
C4 |
H11 |
107.832 |
|
H7 |
C4 |
H12 |
107.832 |
|
H8 |
C5 |
H13 |
107.832 |
|
H8 |
C5 |
H14 |
107.832 |
|
H9 |
C3 |
H10 |
108.029 |
|
H11 |
C4 |
H12 |
108.029 |
|
H13 |
C5 |
H14 |
108.029 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.