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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
Maximum atom distance is 4.3803Å between atoms H9 and H14.
picture of Isobutane
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.