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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
BLYP/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 |
0.3896 |
|
0.0000 |
0.0000 |
0.3896 |
| H2 |
0.0000 |
0.0000 |
1.4961 |
|
0.0000 |
0.0000 |
1.4961 |
| C3 |
0.0000 |
1.4780 |
-0.0999 |
|
1.4726 |
0.1259 |
-0.0999 |
| C4 |
1.2800 |
-0.7390 |
-0.0999 |
|
-0.8453 |
1.2124 |
-0.0999 |
| C5 |
-1.2800 |
-0.7390 |
-0.0999 |
|
-0.6273 |
-1.3383 |
-0.0999 |
| H6 |
0.0000 |
1.5109 |
-1.2038 |
|
1.5054 |
0.1287 |
-1.2038 |
| H7 |
1.3084 |
-0.7554 |
-1.2038 |
|
-0.8642 |
1.2393 |
-1.2038 |
| H8 |
-1.3084 |
-0.7554 |
-1.2038 |
|
-0.6412 |
-1.3680 |
-1.2038 |
| H9 |
0.8951 |
2.0122 |
0.2625 |
|
1.9286 |
1.0633 |
0.2625 |
| H10 |
-0.8951 |
2.0122 |
0.2625 |
|
2.0811 |
-0.7205 |
0.2625 |
| H11 |
1.2950 |
-1.7813 |
0.2625 |
|
-1.8851 |
1.1386 |
0.2625 |
| H12 |
2.1902 |
-0.2309 |
0.2625 |
|
-0.4166 |
2.1625 |
0.2625 |
| H13 |
-2.1902 |
-0.2309 |
0.2625 |
|
-0.0434 |
-2.2019 |
0.2625 |
| H14 |
-1.2950 |
-1.7813 |
0.2625 |
|
-1.6645 |
-1.4421 |
0.2625 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.1064 |
1.5569 |
1.5569 |
1.5569 |
2.1959 |
2.1959 |
2.1959 |
2.2060 |
2.2060 |
2.2060 |
2.2060 |
2.2060 |
2.2060 |
| H2 |
1.1064 |
| 2.1752 |
2.1752 |
2.1752 |
3.0939 |
3.0939 |
3.0939 |
2.5242 |
2.5242 |
2.5242 |
2.5242 |
2.5242 |
2.5242 |
| C3 |
1.5569 |
2.1752 |
| 2.5599 |
2.5599 |
1.1045 |
2.8141 |
2.8141 |
1.1036 |
1.1036 |
3.5258 |
2.8015 |
2.8015 |
3.5258 |
| C4 |
1.5569 |
2.1752 |
2.5599 |
| 2.5599 |
2.8141 |
1.1045 |
2.8141 |
2.8015 |
3.5258 |
1.1036 |
1.1036 |
3.5258 |
2.8015 |
| C5 |
1.5569 |
2.1752 |
2.5599 |
2.5599 |
| 2.8141 |
2.8141 |
1.1045 |
3.5258 |
2.8015 |
2.8015 |
3.5258 |
1.1036 |
1.1036 |
| H6 |
2.1959 |
3.0939 |
1.1045 |
2.8141 |
2.8141 |
| 2.6169 |
2.6169 |
1.7896 |
1.7896 |
3.8296 |
3.1592 |
3.1592 |
3.8296 |
| H7 |
2.1959 |
3.0939 |
2.8141 |
1.1045 |
2.8141 |
2.6169 |
| 2.6169 |
3.1592 |
3.8296 |
1.7896 |
1.7896 |
3.8296 |
3.1592 |
| H8 |
2.1959 |
3.0939 |
2.8141 |
2.8141 |
1.1045 |
2.6169 |
2.6169 |
| 3.8296 |
3.1592 |
3.1592 |
3.8296 |
1.7896 |
1.7896 |
| H9 |
2.2060 |
2.5242 |
1.1036 |
2.8015 |
3.5258 |
1.7896 |
3.1592 |
3.8296 |
| 1.7903 |
3.8145 |
2.5900 |
3.8145 |
4.3803 |
| H10 |
2.2060 |
2.5242 |
1.1036 |
3.5258 |
2.8015 |
1.7896 |
3.8296 |
3.1592 |
1.7903 |
| 4.3803 |
3.8145 |
2.5900 |
3.8145 |
| H11 |
2.2060 |
2.5242 |
3.5258 |
1.1036 |
2.8015 |
3.8296 |
1.7896 |
3.1592 |
3.8145 |
4.3803 |
| 1.7903 |
3.8145 |
2.5900 |
| H12 |
2.2060 |
2.5242 |
2.8015 |
1.1036 |
3.5258 |
3.1592 |
1.7896 |
3.8296 |
2.5900 |
3.8145 |
1.7903 |
| 4.3803 |
3.8145 |
| H13 |
2.2060 |
2.5242 |
2.8015 |
3.5258 |
1.1036 |
3.1592 |
3.8296 |
1.7896 |
3.8145 |
2.5900 |
3.8145 |
4.3803 |
| 1.7903 |
| H14 |
2.2060 |
2.5242 |
3.5258 |
2.8015 |
1.1036 |
3.8296 |
3.1592 |
1.7896 |
4.3803 |
3.8145 |
2.5900 |
3.8145 |
1.7903 |
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Maximum atom distance is 4.3803Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
110.593 |
|
C3 |
C1 |
C5 |
110.593 |
|
C4 |
C1 |
C5 |
110.593 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.031 |
|
C1 |
C3 |
H9 |
110.870 |
|
C1 |
C3 |
H10 |
110.870 |
|
C1 |
C4 |
H7 |
110.031 |
|
C1 |
C4 |
H11 |
110.870 |
|
C1 |
C4 |
H12 |
110.870 |
|
C1 |
C5 |
H8 |
110.031 |
|
C1 |
C5 |
H13 |
110.870 |
|
C1 |
C5 |
H14 |
110.870 |
|
H2 |
C1 |
C3 |
108.325 |
|
H2 |
C1 |
C4 |
108.325 |
|
H2 |
C1 |
C5 |
108.325 |
|
H6 |
C3 |
H9 |
108.289 |
|
H6 |
C3 |
H10 |
108.289 |
|
H7 |
C4 |
H11 |
108.289 |
|
H7 |
C4 |
H12 |
108.289 |
|
H8 |
C5 |
H13 |
108.289 |
|
H8 |
C5 |
H14 |
108.289 |
|
H9 |
C3 |
H10 |
108.407 |
|
H11 |
C4 |
H12 |
108.407 |
|
H13 |
C5 |
H14 |
108.407 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.