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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/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3796 |
|
0.0000 |
0.0000 |
0.3796 |
| H2 |
0.0000 |
0.0000 |
1.4863 |
|
0.0000 |
0.0000 |
1.4863 |
| C3 |
0.0000 |
1.4547 |
-0.0965 |
|
-0.4359 |
1.3879 |
-0.0965 |
| C4 |
1.2598 |
-0.7274 |
-0.0965 |
|
1.4199 |
-0.3164 |
-0.0965 |
| C5 |
-1.2598 |
-0.7274 |
-0.0965 |
|
-0.9840 |
-1.0714 |
-0.0965 |
| H6 |
0.0000 |
1.4972 |
-1.1998 |
|
-0.4486 |
1.4284 |
-1.1998 |
| H7 |
1.2966 |
-0.7486 |
-1.1998 |
|
1.4614 |
-0.3257 |
-1.1998 |
| H8 |
-1.2966 |
-0.7486 |
-1.1998 |
|
-1.0127 |
-1.1027 |
-1.1998 |
| H9 |
0.8920 |
1.9944 |
0.2620 |
|
0.2534 |
2.1701 |
0.2620 |
| H10 |
-0.8920 |
1.9944 |
0.2620 |
|
-1.4487 |
1.6355 |
0.2620 |
| H11 |
1.2812 |
-1.7697 |
0.2620 |
|
1.7526 |
-1.3045 |
0.2620 |
| H12 |
2.1732 |
-0.2247 |
0.2620 |
|
2.1407 |
0.4369 |
0.2620 |
| H13 |
-2.1732 |
-0.2247 |
0.2620 |
|
-2.0060 |
-0.8656 |
0.2620 |
| H14 |
-1.2812 |
-1.7697 |
0.2620 |
|
-0.6920 |
-2.0723 |
0.2620 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.1067 |
1.5306 |
1.5306 |
1.5306 |
2.1763 |
2.1763 |
2.1763 |
2.1880 |
2.1880 |
2.1880 |
2.1880 |
2.1880 |
2.1880 |
| H2 |
1.1067 |
| 2.1498 |
2.1498 |
2.1498 |
3.0753 |
3.0753 |
3.0753 |
2.5045 |
2.5045 |
2.5045 |
2.5045 |
2.5045 |
2.5045 |
| C3 |
1.5306 |
2.1498 |
| 2.5196 |
2.5196 |
1.1042 |
2.7845 |
2.7845 |
1.1025 |
1.1025 |
3.4881 |
2.7698 |
2.7698 |
3.4881 |
| C4 |
1.5306 |
2.1498 |
2.5196 |
| 2.5196 |
2.7845 |
1.1042 |
2.7845 |
2.7698 |
3.4881 |
1.1025 |
1.1025 |
3.4881 |
2.7698 |
| C5 |
1.5306 |
2.1498 |
2.5196 |
2.5196 |
| 2.7845 |
2.7845 |
1.1042 |
3.4881 |
2.7698 |
2.7698 |
3.4881 |
1.1025 |
1.1025 |
| H6 |
2.1763 |
3.0753 |
1.1042 |
2.7845 |
2.7845 |
| 2.5933 |
2.5933 |
1.7832 |
1.7832 |
3.8015 |
3.1344 |
3.1344 |
3.8015 |
| H7 |
2.1763 |
3.0753 |
2.7845 |
1.1042 |
2.7845 |
2.5933 |
| 2.5933 |
3.1344 |
3.8015 |
1.7832 |
1.7832 |
3.8015 |
3.1344 |
| H8 |
2.1763 |
3.0753 |
2.7845 |
2.7845 |
1.1042 |
2.5933 |
2.5933 |
| 3.8015 |
3.1344 |
3.1344 |
3.8015 |
1.7832 |
1.7832 |
| H9 |
2.1880 |
2.5045 |
1.1025 |
2.7698 |
3.4881 |
1.7832 |
3.1344 |
3.8015 |
| 1.7841 |
3.7842 |
2.5624 |
3.7842 |
4.3464 |
| H10 |
2.1880 |
2.5045 |
1.1025 |
3.4881 |
2.7698 |
1.7832 |
3.8015 |
3.1344 |
1.7841 |
| 4.3464 |
3.7842 |
2.5624 |
3.7842 |
| H11 |
2.1880 |
2.5045 |
3.4881 |
1.1025 |
2.7698 |
3.8015 |
1.7832 |
3.1344 |
3.7842 |
4.3464 |
| 1.7841 |
3.7842 |
2.5624 |
| H12 |
2.1880 |
2.5045 |
2.7698 |
1.1025 |
3.4881 |
3.1344 |
1.7832 |
3.8015 |
2.5624 |
3.7842 |
1.7841 |
| 4.3464 |
3.7842 |
| H13 |
2.1880 |
2.5045 |
2.7698 |
3.4881 |
1.1025 |
3.1344 |
3.8015 |
1.7832 |
3.7842 |
2.5624 |
3.7842 |
4.3464 |
| 1.7841 |
| H14 |
2.1880 |
2.5045 |
3.4881 |
2.7698 |
1.1025 |
3.8015 |
3.1344 |
1.7832 |
4.3464 |
3.7842 |
2.5624 |
3.7842 |
1.7841 |
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Maximum atom distance is 4.3464Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
110.786 |
|
C3 |
C1 |
C5 |
110.786 |
|
C4 |
C1 |
C5 |
110.786 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.329 |
|
C1 |
C3 |
H9 |
111.353 |
|
C1 |
C3 |
H10 |
111.353 |
|
C1 |
C4 |
H7 |
110.329 |
|
C1 |
C4 |
H11 |
111.353 |
|
C1 |
C4 |
H12 |
111.353 |
|
C1 |
C5 |
H8 |
110.329 |
|
C1 |
C5 |
H13 |
111.353 |
|
C1 |
C5 |
H14 |
111.353 |
|
H2 |
C1 |
C3 |
108.122 |
|
H2 |
C1 |
C4 |
108.122 |
|
H2 |
C1 |
C5 |
108.122 |
|
H6 |
C3 |
H9 |
107.820 |
|
H6 |
C3 |
H10 |
107.820 |
|
H7 |
C4 |
H11 |
107.820 |
|
H7 |
C4 |
H12 |
107.820 |
|
H8 |
C5 |
H13 |
107.820 |
|
H8 |
C5 |
H14 |
107.820 |
|
H9 |
C3 |
H10 |
108.020 |
|
H11 |
C4 |
H12 |
108.020 |
|
H13 |
C5 |
H14 |
108.020 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.