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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
B1B95/6-31+G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3738 |
|
0.0000 |
0.0000 |
0.3738 |
| H2 |
0.0000 |
0.0000 |
1.4717 |
|
0.0000 |
0.0000 |
1.4717 |
| C3 |
0.0000 |
1.4525 |
-0.0955 |
|
0.0000 |
1.4525 |
-0.0955 |
| C4 |
1.2579 |
-0.7262 |
-0.0955 |
|
1.2579 |
-0.7262 |
-0.0955 |
| C5 |
-1.2579 |
-0.7262 |
-0.0955 |
|
-1.2579 |
-0.7262 |
-0.0955 |
| H6 |
0.0000 |
1.5045 |
-1.1898 |
|
0.0000 |
1.5045 |
-1.1898 |
| H7 |
1.3029 |
-0.7522 |
-1.1898 |
|
1.3029 |
-0.7522 |
-1.1898 |
| H8 |
-1.3029 |
-0.7522 |
-1.1898 |
|
-1.3029 |
-0.7522 |
-1.1898 |
| H9 |
0.8844 |
1.9878 |
0.2622 |
|
0.8844 |
1.9878 |
0.2622 |
| H10 |
-0.8844 |
1.9878 |
0.2622 |
|
-0.8844 |
1.9878 |
0.2622 |
| H11 |
1.2793 |
-1.7598 |
0.2622 |
|
1.2793 |
-1.7598 |
0.2622 |
| H12 |
2.1637 |
-0.2280 |
0.2622 |
|
2.1637 |
-0.2280 |
0.2622 |
| H13 |
-2.1637 |
-0.2280 |
0.2622 |
|
-2.1637 |
-0.2280 |
0.2622 |
| H14 |
-1.2793 |
-1.7598 |
0.2622 |
|
-1.2793 |
-1.7598 |
0.2622 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.0979 |
1.5264 |
1.5264 |
1.5264 |
2.1698 |
2.1698 |
2.1698 |
2.1785 |
2.1785 |
2.1785 |
2.1785 |
2.1785 |
2.1785 |
| H2 |
1.0979 |
| 2.1368 |
2.1368 |
2.1368 |
3.0573 |
3.0573 |
3.0573 |
2.4893 |
2.4893 |
2.4893 |
2.4893 |
2.4893 |
2.4893 |
| C3 |
1.5264 |
2.1368 |
| 2.5158 |
2.5158 |
1.0955 |
2.7849 |
2.7849 |
1.0939 |
1.0939 |
3.4761 |
2.7629 |
2.7629 |
3.4761 |
| C4 |
1.5264 |
2.1368 |
2.5158 |
| 2.5158 |
2.7849 |
1.0955 |
2.7849 |
2.7629 |
3.4761 |
1.0939 |
1.0939 |
3.4761 |
2.7629 |
| C5 |
1.5264 |
2.1368 |
2.5158 |
2.5158 |
| 2.7849 |
2.7849 |
1.0955 |
3.4761 |
2.7629 |
2.7629 |
3.4761 |
1.0939 |
1.0939 |
| H6 |
2.1698 |
3.0573 |
1.0955 |
2.7849 |
2.7849 |
| 2.6058 |
2.6058 |
1.7675 |
1.7675 |
3.7948 |
3.1291 |
3.1291 |
3.7948 |
| H7 |
2.1698 |
3.0573 |
2.7849 |
1.0955 |
2.7849 |
2.6058 |
| 2.6058 |
3.1291 |
3.7948 |
1.7675 |
1.7675 |
3.7948 |
3.1291 |
| H8 |
2.1698 |
3.0573 |
2.7849 |
2.7849 |
1.0955 |
2.6058 |
2.6058 |
| 3.7948 |
3.1291 |
3.1291 |
3.7948 |
1.7675 |
1.7675 |
| H9 |
2.1785 |
2.4893 |
1.0939 |
2.7629 |
3.4761 |
1.7675 |
3.1291 |
3.7948 |
| 1.7688 |
3.7684 |
2.5586 |
3.7684 |
4.3274 |
| H10 |
2.1785 |
2.4893 |
1.0939 |
3.4761 |
2.7629 |
1.7675 |
3.7948 |
3.1291 |
1.7688 |
| 4.3274 |
3.7684 |
2.5586 |
3.7684 |
| H11 |
2.1785 |
2.4893 |
3.4761 |
1.0939 |
2.7629 |
3.7948 |
1.7675 |
3.1291 |
3.7684 |
4.3274 |
| 1.7688 |
3.7684 |
2.5586 |
| H12 |
2.1785 |
2.4893 |
2.7629 |
1.0939 |
3.4761 |
3.1291 |
1.7675 |
3.7948 |
2.5586 |
3.7684 |
1.7688 |
| 4.3274 |
3.7684 |
| H13 |
2.1785 |
2.4893 |
2.7629 |
3.4761 |
1.0939 |
3.1291 |
3.7948 |
1.7675 |
3.7684 |
2.5586 |
3.7684 |
4.3274 |
| 1.7688 |
| H14 |
2.1785 |
2.4893 |
3.4761 |
2.7629 |
1.0939 |
3.7948 |
3.1291 |
1.7675 |
4.3274 |
3.7684 |
2.5586 |
3.7684 |
1.7688 |
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Maximum atom distance is 4.3274Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
110.992 |
|
C3 |
C1 |
C5 |
110.992 |
|
C4 |
C1 |
C5 |
110.992 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.623 |
|
C1 |
C3 |
H9 |
111.417 |
|
C1 |
C3 |
H10 |
111.417 |
|
C1 |
C4 |
H7 |
110.623 |
|
C1 |
C4 |
H11 |
111.417 |
|
C1 |
C4 |
H12 |
111.417 |
|
C1 |
C5 |
H8 |
110.623 |
|
C1 |
C5 |
H13 |
111.417 |
|
C1 |
C5 |
H14 |
111.417 |
|
H2 |
C1 |
C3 |
107.904 |
|
H2 |
C1 |
C4 |
107.904 |
|
H2 |
C1 |
C5 |
107.904 |
|
H6 |
C3 |
H9 |
107.660 |
|
H6 |
C3 |
H10 |
107.660 |
|
H7 |
C4 |
H11 |
107.660 |
|
H7 |
C4 |
H12 |
107.660 |
|
H8 |
C5 |
H13 |
107.660 |
|
H8 |
C5 |
H14 |
107.660 |
|
H9 |
C3 |
H10 |
107.894 |
|
H11 |
C4 |
H12 |
107.894 |
|
H13 |
C5 |
H14 |
107.894 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.