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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
wB97X-D/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 |
0.3902 |
|
0.0000 |
0.0000 |
0.3902 |
| H2 |
0.0000 |
0.0000 |
1.4888 |
|
0.0000 |
0.0000 |
1.4888 |
| C3 |
0.0000 |
1.4575 |
-0.0991 |
|
1.4095 |
0.3709 |
-0.0991 |
| C4 |
1.2622 |
-0.7287 |
-0.0991 |
|
-1.0259 |
1.0352 |
-0.0991 |
| C5 |
-1.2622 |
-0.7287 |
-0.0991 |
|
-0.3835 |
-1.4061 |
-0.0991 |
| H6 |
0.0000 |
1.4866 |
-1.1960 |
|
1.4377 |
0.3783 |
-1.1960 |
| H7 |
1.2875 |
-0.7433 |
-1.1960 |
|
-1.0465 |
1.0559 |
-1.1960 |
| H8 |
-1.2875 |
-0.7433 |
-1.1960 |
|
-0.3912 |
-1.4342 |
-1.1960 |
| H9 |
0.8884 |
1.9910 |
0.2571 |
|
1.6994 |
1.3658 |
0.2571 |
| H10 |
-0.8884 |
1.9910 |
0.2571 |
|
2.1515 |
-0.3524 |
0.2571 |
| H11 |
1.2801 |
-1.7649 |
0.2571 |
|
-2.0325 |
0.7888 |
0.2571 |
| H12 |
2.1685 |
-0.2261 |
0.2571 |
|
-0.7706 |
2.0395 |
0.2571 |
| H13 |
-2.1685 |
-0.2261 |
0.2571 |
|
0.3332 |
-2.1546 |
0.2571 |
| H14 |
-1.2801 |
-1.7649 |
0.2571 |
|
-1.3810 |
-1.6871 |
0.2571 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.0986 |
1.5374 |
1.5374 |
1.5374 |
2.1740 |
2.1740 |
2.1740 |
2.1843 |
2.1843 |
2.1843 |
2.1843 |
2.1843 |
2.1843 |
| H2 |
1.0986 |
| 2.1554 |
2.1554 |
2.1554 |
3.0689 |
3.0689 |
3.0689 |
2.5041 |
2.5041 |
2.5041 |
2.5041 |
2.5041 |
2.5041 |
| C3 |
1.5374 |
2.1554 |
| 2.5244 |
2.5244 |
1.0973 |
2.7757 |
2.7757 |
1.0958 |
1.0958 |
3.4855 |
2.7683 |
2.7683 |
3.4855 |
| C4 |
1.5374 |
2.1554 |
2.5244 |
| 2.5244 |
2.7757 |
1.0973 |
2.7757 |
2.7683 |
3.4855 |
1.0958 |
1.0958 |
3.4855 |
2.7683 |
| C5 |
1.5374 |
2.1554 |
2.5244 |
2.5244 |
| 2.7757 |
2.7757 |
1.0973 |
3.4855 |
2.7683 |
2.7683 |
3.4855 |
1.0958 |
1.0958 |
| H6 |
2.1740 |
3.0689 |
1.0973 |
2.7757 |
2.7757 |
| 2.5749 |
2.5749 |
1.7763 |
1.7763 |
3.7845 |
3.1221 |
3.1221 |
3.7845 |
| H7 |
2.1740 |
3.0689 |
2.7757 |
1.0973 |
2.7757 |
2.5749 |
| 2.5749 |
3.1221 |
3.7845 |
1.7763 |
1.7763 |
3.7845 |
3.1221 |
| H8 |
2.1740 |
3.0689 |
2.7757 |
2.7757 |
1.0973 |
2.5749 |
2.5749 |
| 3.7845 |
3.1221 |
3.1221 |
3.7845 |
1.7763 |
1.7763 |
| H9 |
2.1843 |
2.5041 |
1.0958 |
2.7683 |
3.4855 |
1.7763 |
3.1221 |
3.7845 |
| 1.7768 |
3.7763 |
2.5602 |
3.7763 |
4.3370 |
| H10 |
2.1843 |
2.5041 |
1.0958 |
3.4855 |
2.7683 |
1.7763 |
3.7845 |
3.1221 |
1.7768 |
| 4.3370 |
3.7763 |
2.5602 |
3.7763 |
| H11 |
2.1843 |
2.5041 |
3.4855 |
1.0958 |
2.7683 |
3.7845 |
1.7763 |
3.1221 |
3.7763 |
4.3370 |
| 1.7768 |
3.7763 |
2.5602 |
| H12 |
2.1843 |
2.5041 |
2.7683 |
1.0958 |
3.4855 |
3.1221 |
1.7763 |
3.7845 |
2.5602 |
3.7763 |
1.7768 |
| 4.3370 |
3.7763 |
| H13 |
2.1843 |
2.5041 |
2.7683 |
3.4855 |
1.0958 |
3.1221 |
3.7845 |
1.7763 |
3.7763 |
2.5602 |
3.7763 |
4.3370 |
| 1.7768 |
| H14 |
2.1843 |
2.5041 |
3.4855 |
2.7683 |
1.0958 |
3.7845 |
3.1221 |
1.7763 |
4.3370 |
3.7763 |
2.5602 |
3.7763 |
1.7768 |
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Maximum atom distance is 4.3370Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
110.369 |
|
C3 |
C1 |
C5 |
110.369 |
|
C4 |
C1 |
C5 |
110.369 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.082 |
|
C1 |
C3 |
H9 |
110.986 |
|
C1 |
C3 |
H10 |
110.986 |
|
C1 |
C4 |
H7 |
110.082 |
|
C1 |
C4 |
H11 |
110.986 |
|
C1 |
C4 |
H12 |
110.986 |
|
C1 |
C5 |
H8 |
110.082 |
|
C1 |
C5 |
H13 |
110.986 |
|
C1 |
C5 |
H14 |
110.986 |
|
H2 |
C1 |
C3 |
108.558 |
|
H2 |
C1 |
C4 |
108.558 |
|
H2 |
C1 |
C5 |
108.558 |
|
H6 |
C3 |
H9 |
108.180 |
|
H6 |
C3 |
H10 |
108.180 |
|
H7 |
C4 |
H11 |
108.180 |
|
H7 |
C4 |
H12 |
108.180 |
|
H8 |
C5 |
H13 |
108.180 |
|
H8 |
C5 |
H14 |
108.180 |
|
H9 |
C3 |
H10 |
108.330 |
|
H11 |
C4 |
H12 |
108.330 |
|
H13 |
C5 |
H14 |
108.330 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.