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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
mPW1PW91/3-21G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3920 |
|
0.0000 |
0.0000 |
0.3920 |
| H2 |
0.0000 |
0.0000 |
1.4904 |
|
0.0000 |
0.0000 |
1.4904 |
| C3 |
0.0000 |
1.4557 |
-0.0993 |
|
1.4557 |
-0.0000 |
-0.0993 |
| C4 |
1.2607 |
-0.7279 |
-0.0993 |
|
-0.7279 |
1.2607 |
-0.0993 |
| C5 |
-1.2607 |
-0.7279 |
-0.0993 |
|
-0.7279 |
-1.2607 |
-0.0993 |
| H6 |
0.0000 |
1.4789 |
-1.1958 |
|
1.4789 |
-0.0000 |
-1.1958 |
| H7 |
1.2808 |
-0.7394 |
-1.1958 |
|
-0.7394 |
1.2808 |
-1.1958 |
| H8 |
-1.2808 |
-0.7394 |
-1.1958 |
|
-0.7394 |
-1.2808 |
-1.1958 |
| H9 |
0.8887 |
1.9891 |
0.2556 |
|
1.9891 |
0.8887 |
0.2556 |
| H10 |
-0.8887 |
1.9891 |
0.2556 |
|
1.9891 |
-0.8887 |
0.2556 |
| H11 |
1.2783 |
-1.7642 |
0.2556 |
|
-1.7642 |
1.2783 |
0.2556 |
| H12 |
2.1670 |
-0.2249 |
0.2556 |
|
-0.2249 |
2.1670 |
0.2556 |
| H13 |
-2.1670 |
-0.2249 |
0.2556 |
|
-0.2249 |
-2.1670 |
0.2556 |
| H14 |
-1.2783 |
-1.7642 |
0.2556 |
|
-1.7642 |
-1.2783 |
0.2556 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.0984 |
1.5364 |
1.5364 |
1.5364 |
2.1698 |
2.1698 |
2.1698 |
2.1829 |
2.1829 |
2.1829 |
2.1829 |
2.1829 |
2.1829 |
| H2 |
1.0984 |
| 2.1555 |
2.1555 |
2.1555 |
3.0664 |
3.0664 |
3.0664 |
2.5042 |
2.5042 |
2.5042 |
2.5042 |
2.5042 |
2.5042 |
| C3 |
1.5364 |
2.1555 |
| 2.5214 |
2.5214 |
1.0967 |
2.7679 |
2.7679 |
1.0956 |
1.0956 |
3.4826 |
2.7652 |
2.7652 |
3.4826 |
| C4 |
1.5364 |
2.1555 |
2.5214 |
| 2.5214 |
2.7679 |
1.0967 |
2.7679 |
2.7652 |
3.4826 |
1.0956 |
1.0956 |
3.4826 |
2.7652 |
| C5 |
1.5364 |
2.1555 |
2.5214 |
2.5214 |
| 2.7679 |
2.7679 |
1.0967 |
3.4826 |
2.7652 |
2.7652 |
3.4826 |
1.0956 |
1.0956 |
| H6 |
2.1698 |
3.0664 |
1.0967 |
2.7679 |
2.7679 |
| 2.5615 |
2.5615 |
1.7767 |
1.7767 |
3.7760 |
3.1153 |
3.1153 |
3.7760 |
| H7 |
2.1698 |
3.0664 |
2.7679 |
1.0967 |
2.7679 |
2.5615 |
| 2.5615 |
3.1153 |
3.7760 |
1.7767 |
1.7767 |
3.7760 |
3.1153 |
| H8 |
2.1698 |
3.0664 |
2.7679 |
2.7679 |
1.0967 |
2.5615 |
2.5615 |
| 3.7760 |
3.1153 |
3.1153 |
3.7760 |
1.7767 |
1.7767 |
| H9 |
2.1829 |
2.5042 |
1.0956 |
2.7652 |
3.4826 |
1.7767 |
3.1153 |
3.7760 |
| 1.7775 |
3.7735 |
2.5566 |
3.7735 |
4.3340 |
| H10 |
2.1829 |
2.5042 |
1.0956 |
3.4826 |
2.7652 |
1.7767 |
3.7760 |
3.1153 |
1.7775 |
| 4.3340 |
3.7735 |
2.5566 |
3.7735 |
| H11 |
2.1829 |
2.5042 |
3.4826 |
1.0956 |
2.7652 |
3.7760 |
1.7767 |
3.1153 |
3.7735 |
4.3340 |
| 1.7775 |
3.7735 |
2.5566 |
| H12 |
2.1829 |
2.5042 |
2.7652 |
1.0956 |
3.4826 |
3.1153 |
1.7767 |
3.7760 |
2.5566 |
3.7735 |
1.7775 |
| 4.3340 |
3.7735 |
| H13 |
2.1829 |
2.5042 |
2.7652 |
3.4826 |
1.0956 |
3.1153 |
3.7760 |
1.7767 |
3.7735 |
2.5566 |
3.7735 |
4.3340 |
| 1.7775 |
| H14 |
2.1829 |
2.5042 |
3.4826 |
2.7652 |
1.0956 |
3.7760 |
3.1153 |
1.7767 |
4.3340 |
3.7735 |
2.5566 |
3.7735 |
1.7775 |
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Maximum atom distance is 4.3340Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
110.280 |
|
C3 |
C1 |
C5 |
110.280 |
|
C4 |
C1 |
C5 |
110.280 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
109.860 |
|
C1 |
C3 |
H9 |
110.960 |
|
C1 |
C3 |
H10 |
110.960 |
|
C1 |
C4 |
H7 |
109.860 |
|
C1 |
C4 |
H11 |
110.960 |
|
C1 |
C4 |
H12 |
110.960 |
|
C1 |
C5 |
H8 |
109.860 |
|
C1 |
C5 |
H13 |
110.960 |
|
C1 |
C5 |
H14 |
110.960 |
|
H2 |
C1 |
C3 |
108.650 |
|
H2 |
C1 |
C4 |
108.650 |
|
H2 |
C1 |
C5 |
108.650 |
|
H6 |
C3 |
H9 |
108.276 |
|
H6 |
C3 |
H10 |
108.276 |
|
H7 |
C4 |
H11 |
108.276 |
|
H7 |
C4 |
H12 |
108.276 |
|
H8 |
C5 |
H13 |
108.276 |
|
H8 |
C5 |
H14 |
108.276 |
|
H9 |
C3 |
H10 |
108.423 |
|
H11 |
C4 |
H12 |
108.423 |
|
H13 |
C5 |
H14 |
108.423 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.