return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CH2CH2CH3 (Butane) 1Ag Anti

1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N

B1B95/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4222 0.6379 0.0000   0.6950 -0.3196 0.0000
C2 0.4222 -0.6379 0.0000   -0.6950 0.3196 0.0000
C3 0.4222 1.9100 0.0000   1.8228 0.7096 0.0000
C4 -0.4222 -1.9100 0.0000   -1.8228 -0.7096 0.0000
H5 -1.0812 0.6313 0.8771   0.7894 -0.9718 0.8771
H6 -1.0812 0.6313 -0.8771   0.7894 -0.9718 -0.8771
H7 1.0812 -0.6313 0.8771   -0.7894 0.9718 0.8771
H8 1.0812 -0.6313 -0.8771   -0.7894 0.9718 -0.8771
H9 -0.2021 2.8071 0.0000   2.8049 0.2299 0.0000
H10 1.0672 1.9515 0.8830   1.7652 1.3533 0.8830
H11 1.0672 1.9515 -0.8830   1.7652 1.3533 -0.8830
H12 0.2021 -2.8071 0.0000   -2.8049 -0.2299 0.0000
H13 -1.0672 -1.9515 0.8830   -1.7652 -1.3533 0.8830
H14 -1.0672 -1.9515 -0.8830   -1.7652 -1.3533 -0.8830
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5299 1.5269 2.5478 1.0971 1.0971 2.1541 2.1541 2.1804 2.1734 2.1734 3.5011 2.8108 2.8108
C2 1.5299 2.5478 1.5269 2.1541 2.1541 1.0971 1.0971 3.5011 2.8108 2.8108 2.1804 2.1734 2.1734
C3 1.5269 2.5478 3.9122 2.1597 2.1597 2.7680 2.7680 1.0930 1.0942 1.0942 4.7222 4.2319 4.2319
C4 2.5478 1.5269 3.9122 2.7680 2.7680 2.1597 2.1597 4.7222 4.2319 4.2319 1.0930 1.0942 1.0942
H5 1.0971 2.1541 2.1597 2.7680 1.7541 2.5041 3.0573 2.5052 2.5216 3.0751 3.7734 2.5829 3.1255
H6 1.0971 2.1541 2.1597 2.7680 1.7541 3.0573 2.5041 2.5052 3.0751 2.5216 3.7734 3.1255 2.5829
H7 2.1541 1.0971 2.7680 2.1597 2.5041 3.0573 1.7541 3.7734 2.5829 3.1255 2.5052 2.5216 3.0751
H8 2.1541 1.0971 2.7680 2.1597 3.0573 2.5041 1.7541 3.7734 3.1255 2.5829 2.5052 3.0751 2.5216
H9 2.1804 3.5011 1.0930 4.7222 2.5052 2.5052 3.7734 3.7734 1.7671 1.7671 5.6287 4.9165 4.9165
H10 2.1734 2.8108 1.0942 4.2319 2.5216 3.0751 2.5829 3.1255 1.7671 1.7659 4.9165 4.4485 4.7862
H11 2.1734 2.8108 1.0942 4.2319 3.0751 2.5216 3.1255 2.5829 1.7671 1.7659 4.9165 4.7862 4.4485
H12 3.5011 2.1804 4.7222 1.0930 3.7734 3.7734 2.5052 2.5052 5.6287 4.9165 4.9165 1.7671 1.7671
H13 2.8108 2.1734 4.2319 1.0942 2.5829 3.1255 2.5216 3.0751 4.9165 4.4485 4.7862 1.7671 1.7659
H14 2.8108 2.1734 4.2319 1.0942 3.1255 2.5829 3.0751 2.5216 4.9165 4.7862 4.4485 1.7671 1.7659
Maximum atom distance is 5.6287Å between atoms H9 and H12.
picture of Butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 112.923 C2 C1 C3 112.923
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.063 C1 C2 H8 109.063
C1 C3 H9 111.588 C1 C3 H11 110.953
C1 C3 H12 30.904 C2 C1 H5 109.063
C2 C1 H6 109.063 C2 C4 H10 17.279
C2 C4 H13 110.953 C2 C4 H14 110.953
C3 C1 H5 109.704 C3 C1 H6 109.704
C4 C2 H7 109.704 C4 C2 H8 109.704
H5 C1 H6 106.157 H7 C2 H8 106.157
H9 C3 H11 107.791 H9 C3 H12 142.492
H10 C4 H13 94.228 H10 C4 H14 114.233
H11 C3 H12 93.749 H13 C4 H14 107.594

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