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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
B3LYP/CEP-121G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3858 |
|
-0.0000 |
-0.0000 |
-0.3858 |
| H2 |
0.0000 |
0.0000 |
1.4892 |
|
-0.0000 |
-0.0000 |
-1.4892 |
| C3 |
0.0000 |
1.4788 |
-0.0910 |
|
0.0000 |
-1.4788 |
0.0910 |
| C4 |
1.2807 |
-0.7394 |
-0.0910 |
|
1.2807 |
0.7394 |
0.0910 |
| C5 |
-1.2807 |
-0.7394 |
-0.0910 |
|
-1.2807 |
0.7394 |
0.0910 |
| H6 |
0.0000 |
1.5334 |
-1.1904 |
|
0.0000 |
-1.5334 |
1.1904 |
| H7 |
1.3280 |
-0.7667 |
-1.1904 |
|
1.3280 |
0.7667 |
1.1904 |
| H8 |
-1.3280 |
-0.7667 |
-1.1904 |
|
-1.3280 |
0.7667 |
1.1904 |
| H9 |
0.8891 |
2.0140 |
0.2718 |
|
0.8891 |
-2.0140 |
-0.2718 |
| H10 |
-0.8891 |
2.0140 |
0.2718 |
|
-0.8891 |
-2.0140 |
-0.2718 |
| H11 |
1.2996 |
-1.7770 |
0.2718 |
|
1.2996 |
1.7770 |
-0.2718 |
| H12 |
2.1888 |
-0.2370 |
0.2718 |
|
2.1888 |
0.2370 |
-0.2718 |
| H13 |
-2.1888 |
-0.2370 |
0.2718 |
|
-2.1888 |
0.2370 |
-0.2718 |
| H14 |
-1.2996 |
-1.7770 |
0.2718 |
|
-1.2996 |
1.7770 |
-0.2718 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.1035 |
1.5538 |
1.5538 |
1.5538 |
2.1990 |
2.1990 |
2.1990 |
2.2045 |
2.2045 |
2.2045 |
2.2045 |
2.2045 |
2.2045 |
| H2 |
1.1035 |
| 2.1643 |
2.1643 |
2.1643 |
3.0874 |
3.0874 |
3.0874 |
2.5158 |
2.5158 |
2.5158 |
2.5158 |
2.5158 |
2.5158 |
| C3 |
1.5538 |
2.1643 |
| 2.5614 |
2.5614 |
1.1008 |
2.8310 |
2.8310 |
1.0994 |
1.0994 |
3.5244 |
2.8047 |
2.8047 |
3.5244 |
| C4 |
1.5538 |
2.1643 |
2.5614 |
| 2.5614 |
2.8310 |
1.1008 |
2.8310 |
2.8047 |
3.5244 |
1.0994 |
1.0994 |
3.5244 |
2.8047 |
| C5 |
1.5538 |
2.1643 |
2.5614 |
2.5614 |
| 2.8310 |
2.8310 |
1.1008 |
3.5244 |
2.8047 |
2.8047 |
3.5244 |
1.0994 |
1.0994 |
| H6 |
2.1990 |
3.0874 |
1.1008 |
2.8310 |
2.8310 |
| 2.6560 |
2.6560 |
1.7775 |
1.7775 |
3.8453 |
3.1723 |
3.1723 |
3.8453 |
| H7 |
2.1990 |
3.0874 |
2.8310 |
1.1008 |
2.8310 |
2.6560 |
| 2.6560 |
3.1723 |
3.8453 |
1.7775 |
1.7775 |
3.8453 |
3.1723 |
| H8 |
2.1990 |
3.0874 |
2.8310 |
2.8310 |
1.1008 |
2.6560 |
2.6560 |
| 3.8453 |
3.1723 |
3.1723 |
3.8453 |
1.7775 |
1.7775 |
| H9 |
2.2045 |
2.5158 |
1.0994 |
2.8047 |
3.5244 |
1.7775 |
3.1723 |
3.8453 |
| 1.7783 |
3.8132 |
2.5993 |
3.8132 |
4.3776 |
| H10 |
2.2045 |
2.5158 |
1.0994 |
3.5244 |
2.8047 |
1.7775 |
3.8453 |
3.1723 |
1.7783 |
| 4.3776 |
3.8132 |
2.5993 |
3.8132 |
| H11 |
2.2045 |
2.5158 |
3.5244 |
1.0994 |
2.8047 |
3.8453 |
1.7775 |
3.1723 |
3.8132 |
4.3776 |
| 1.7783 |
3.8132 |
2.5993 |
| H12 |
2.2045 |
2.5158 |
2.8047 |
1.0994 |
3.5244 |
3.1723 |
1.7775 |
3.8453 |
2.5993 |
3.8132 |
1.7783 |
| 4.3776 |
3.8132 |
| H13 |
2.2045 |
2.5158 |
2.8047 |
3.5244 |
1.0994 |
3.1723 |
3.8453 |
1.7775 |
3.8132 |
2.5993 |
3.8132 |
4.3776 |
| 1.7783 |
| H14 |
2.2045 |
2.5158 |
3.5244 |
2.8047 |
1.0994 |
3.8453 |
3.1723 |
1.7775 |
4.3776 |
3.8132 |
2.5993 |
3.8132 |
1.7783 |
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Maximum atom distance is 4.3776Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
111.026 |
|
C3 |
C1 |
C5 |
111.026 |
|
C4 |
C1 |
C5 |
111.026 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.711 |
|
C1 |
C3 |
H9 |
111.228 |
|
C1 |
C3 |
H10 |
111.228 |
|
C1 |
C4 |
H7 |
110.711 |
|
C1 |
C4 |
H11 |
111.228 |
|
C1 |
C4 |
H12 |
111.228 |
|
C1 |
C5 |
H8 |
110.711 |
|
C1 |
C5 |
H13 |
111.228 |
|
C1 |
C5 |
H14 |
111.228 |
|
H2 |
C1 |
C3 |
107.868 |
|
H2 |
C1 |
C4 |
107.868 |
|
H2 |
C1 |
C5 |
107.868 |
|
H6 |
C3 |
H9 |
107.785 |
|
H6 |
C3 |
H10 |
107.785 |
|
H7 |
C4 |
H11 |
107.785 |
|
H7 |
C4 |
H12 |
107.785 |
|
H8 |
C5 |
H13 |
107.785 |
|
H8 |
C5 |
H14 |
107.785 |
|
H9 |
C3 |
H10 |
107.953 |
|
H11 |
C4 |
H12 |
107.953 |
|
H13 |
C5 |
H14 |
107.953 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.