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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=FULL/aug-cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3809 |
|
0.0000 |
0.0000 |
0.3809 |
| H2 |
0.0000 |
0.0000 |
1.4729 |
|
0.0000 |
0.0000 |
1.4729 |
| C3 |
0.0000 |
1.4389 |
-0.0966 |
|
1.3060 |
0.6040 |
-0.0966 |
| C4 |
1.2461 |
-0.7195 |
-0.0966 |
|
-1.1761 |
0.8291 |
-0.0966 |
| C5 |
-1.2461 |
-0.7195 |
-0.0966 |
|
-0.1300 |
-1.4330 |
-0.0966 |
| H6 |
0.0000 |
1.4731 |
-1.1861 |
|
1.3370 |
0.6183 |
-1.1861 |
| H7 |
1.2757 |
-0.7365 |
-1.1861 |
|
-1.2040 |
0.8488 |
-1.1861 |
| H8 |
-1.2757 |
-0.7365 |
-1.1861 |
|
-0.1331 |
-1.4671 |
-1.1861 |
| H9 |
0.8823 |
1.9697 |
0.2564 |
|
1.4175 |
1.6275 |
0.2564 |
| H10 |
-0.8823 |
1.9697 |
0.2564 |
|
2.1581 |
0.0259 |
0.2564 |
| H11 |
1.2647 |
-1.7489 |
0.2564 |
|
-2.1182 |
0.4138 |
0.2564 |
| H12 |
2.1470 |
-0.2208 |
0.2564 |
|
-1.1015 |
1.8560 |
0.2564 |
| H13 |
-2.1470 |
-0.2208 |
0.2564 |
|
0.7008 |
-2.0414 |
0.2564 |
| H14 |
-1.2647 |
-1.7489 |
0.2564 |
|
-1.0566 |
-1.8820 |
0.2564 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.0920 |
1.5161 |
1.5161 |
1.5161 |
2.1507 |
2.1507 |
2.1507 |
2.1619 |
2.1619 |
2.1619 |
2.1619 |
2.1619 |
2.1619 |
| H2 |
1.0920 |
| 2.1293 |
2.1293 |
2.1293 |
3.0398 |
3.0398 |
3.0398 |
2.4775 |
2.4775 |
2.4775 |
2.4775 |
2.4775 |
2.4775 |
| C3 |
1.5161 |
2.1293 |
| 2.4923 |
2.4923 |
1.0901 |
2.7472 |
2.7472 |
1.0885 |
1.0885 |
3.4477 |
2.7365 |
2.7365 |
3.4477 |
| C4 |
1.5161 |
2.1293 |
2.4923 |
| 2.4923 |
2.7472 |
1.0901 |
2.7472 |
2.7365 |
3.4477 |
1.0885 |
1.0885 |
3.4477 |
2.7365 |
| C5 |
1.5161 |
2.1293 |
2.4923 |
2.4923 |
| 2.7472 |
2.7472 |
1.0901 |
3.4477 |
2.7365 |
2.7365 |
3.4477 |
1.0885 |
1.0885 |
| H6 |
2.1507 |
3.0398 |
1.0901 |
2.7472 |
2.7472 |
| 2.5515 |
2.5515 |
1.7624 |
1.7624 |
3.7499 |
3.0918 |
3.0918 |
3.7499 |
| H7 |
2.1507 |
3.0398 |
2.7472 |
1.0901 |
2.7472 |
2.5515 |
| 2.5515 |
3.0918 |
3.7499 |
1.7624 |
1.7624 |
3.7499 |
3.0918 |
| H8 |
2.1507 |
3.0398 |
2.7472 |
2.7472 |
1.0901 |
2.5515 |
2.5515 |
| 3.7499 |
3.0918 |
3.0918 |
3.7499 |
1.7624 |
1.7624 |
| H9 |
2.1619 |
2.4775 |
1.0885 |
2.7365 |
3.4477 |
1.7624 |
3.0918 |
3.7499 |
| 1.7646 |
3.7383 |
2.5294 |
3.7383 |
4.2939 |
| H10 |
2.1619 |
2.4775 |
1.0885 |
3.4477 |
2.7365 |
1.7624 |
3.7499 |
3.0918 |
1.7646 |
| 4.2939 |
3.7383 |
2.5294 |
3.7383 |
| H11 |
2.1619 |
2.4775 |
3.4477 |
1.0885 |
2.7365 |
3.7499 |
1.7624 |
3.0918 |
3.7383 |
4.2939 |
| 1.7646 |
3.7383 |
2.5294 |
| H12 |
2.1619 |
2.4775 |
2.7365 |
1.0885 |
3.4477 |
3.0918 |
1.7624 |
3.7499 |
2.5294 |
3.7383 |
1.7646 |
| 4.2939 |
3.7383 |
| H13 |
2.1619 |
2.4775 |
2.7365 |
3.4477 |
1.0885 |
3.0918 |
3.7499 |
1.7624 |
3.7383 |
2.5294 |
3.7383 |
4.2939 |
| 1.7646 |
| H14 |
2.1619 |
2.4775 |
3.4477 |
2.7365 |
1.0885 |
3.7499 |
3.0918 |
1.7624 |
4.2939 |
3.7383 |
2.5294 |
3.7383 |
1.7646 |
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Maximum atom distance is 4.2939Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
110.561 |
|
C3 |
C1 |
C5 |
110.561 |
|
C4 |
C1 |
C5 |
110.561 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.154 |
|
C1 |
C3 |
H9 |
111.143 |
|
C1 |
C3 |
H10 |
111.143 |
|
C1 |
C4 |
H7 |
110.154 |
|
C1 |
C4 |
H11 |
111.143 |
|
C1 |
C4 |
H12 |
111.143 |
|
C1 |
C5 |
H8 |
110.154 |
|
C1 |
C5 |
H13 |
111.143 |
|
C1 |
C5 |
H14 |
111.143 |
|
H2 |
C1 |
C3 |
108.358 |
|
H2 |
C1 |
C4 |
108.358 |
|
H2 |
C1 |
C5 |
108.358 |
|
H6 |
C3 |
H9 |
107.990 |
|
H6 |
C3 |
H10 |
107.990 |
|
H7 |
C4 |
H11 |
107.990 |
|
H7 |
C4 |
H12 |
107.990 |
|
H8 |
C5 |
H13 |
107.990 |
|
H8 |
C5 |
H14 |
107.990 |
|
H9 |
C3 |
H10 |
108.304 |
|
H11 |
C4 |
H12 |
108.304 |
|
H13 |
C5 |
H14 |
108.304 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.