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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

B2PLYP/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 0.3750   0.0000 0.0000 0.3750
H2 0.0000 0.0000 1.4692   0.0000 0.0000 1.4692
C3 0.0000 1.4536 -0.0958   1.3084 0.6333 -0.0958
C4 1.2589 -0.7268 -0.0958   -1.2027 0.8165 -0.0958
C5 -1.2589 -0.7268 -0.0958   -0.1057 -1.4498 -0.0958
H6 0.0000 1.5027 -1.1867   1.3526 0.6547 -1.1867
H7 1.3014 -0.7514 -1.1867   -1.2433 0.8440 -1.1867
H8 -1.3014 -0.7514 -1.1867   -0.1093 -1.4987 -1.1867
H9 0.8819 1.9864 0.2608   1.4037 1.6593 0.2608
H10 -0.8819 1.9864 0.2608   2.1722 0.0716 0.2608
H11 1.2793 -1.7570 0.2608   -2.1389 0.3860 0.2608
H12 2.1613 -0.2294 0.2608   -1.1481 1.8454 0.2608
H13 -2.1613 -0.2294 0.2608   0.7351 -2.0453 0.2608
H14 -1.2793 -1.7570 0.2608   -1.0241 -1.9170 0.2608
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.0942 1.5280 1.5280 1.5280 2.1672 2.1672 2.1672 2.1764 2.1764 2.1764 2.1764 2.1764 2.1764
H2 1.0942 2.1359 2.1359 2.1359 3.0515 3.0515 3.0515 2.4867 2.4867 2.4867 2.4867 2.4867 2.4867
C3 1.5280 2.1359 2.5178 2.5178 1.0920 2.7831 2.7831 1.0903 1.0903 3.4745 2.7624 2.7624 3.4745
C4 1.5280 2.1359 2.5178 2.5178 2.7831 1.0920 2.7831 2.7624 3.4745 1.0903 1.0903 3.4745 2.7624
C5 1.5280 2.1359 2.5178 2.5178 2.7831 2.7831 1.0920 3.4745 2.7624 2.7624 3.4745 1.0903 1.0903
H6 2.1672 3.0515 1.0920 2.7831 2.7831 2.6028 2.6028 1.7627 1.7627 3.7891 3.1251 3.1251 3.7891
H7 2.1672 3.0515 2.7831 1.0920 2.7831 2.6028 2.6028 3.1251 3.7891 1.7627 1.7627 3.7891 3.1251
H8 2.1672 3.0515 2.7831 2.7831 1.0920 2.6028 2.6028 3.7891 3.1251 3.1251 3.7891 1.7627 1.7627
H9 2.1764 2.4867 1.0903 2.7624 3.4745 1.7627 3.1251 3.7891 1.7639 3.7644 2.5586 3.7644 4.3225
H10 2.1764 2.4867 1.0903 3.4745 2.7624 1.7627 3.7891 3.1251 1.7639 4.3225 3.7644 2.5586 3.7644
H11 2.1764 2.4867 3.4745 1.0903 2.7624 3.7891 1.7627 3.1251 3.7644 4.3225 1.7639 3.7644 2.5586
H12 2.1764 2.4867 2.7624 1.0903 3.4745 3.1251 1.7627 3.7891 2.5586 3.7644 1.7639 4.3225 3.7644
H13 2.1764 2.4867 2.7624 3.4745 1.0903 3.1251 3.7891 1.7627 3.7644 2.5586 3.7644 4.3225 1.7639
H14 2.1764 2.4867 3.4745 2.7624 1.0903 3.7891 3.1251 1.7627 4.3225 3.7644 2.5586 3.7644 1.7639
Maximum atom distance is 4.3225Å 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 110.954 C3 C1 C5 110.954
C4 C1 C5 110.954
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.521 C1 C3 H9 111.352
C1 C3 H10 111.352 C1 C4 H7 110.521
C1 C4 H11 111.352 C1 C4 H12 111.352
C1 C5 H8 110.521 C1 C5 H13 111.352
C1 C5 H14 111.352 H2 C1 C3 107.944
H2 C1 C4 107.944 H2 C1 C5 107.944
H6 C3 H9 107.744 H6 C3 H10 107.744
H7 C4 H11 107.744 H7 C4 H12 107.744
H8 C5 H13 107.744 H8 C5 H14 107.744
H9 C3 H10 107.972 H11 C4 H12 107.972
H13 C5 H14 107.972

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