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

B2PLYP/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4210 0.6366 0.0000   0.6923 -0.3215 0.0000
C2 0.4210 -0.6366 0.0000   -0.6923 0.3215 0.0000
C3 0.4210 1.9090 0.0000   1.8249 0.7008 0.0000
C4 -0.4210 -1.9090 0.0000   -1.8249 -0.7008 0.0000
H5 -1.0772 0.6315 0.8738   0.7850 -0.9711 0.8738
H6 -1.0772 0.6315 -0.8738   0.7850 -0.9711 -0.8738
H7 1.0772 -0.6315 0.8738   -0.7850 0.9711 0.8738
H8 1.0772 -0.6315 -0.8738   -0.7850 0.9711 -0.8738
H9 -0.2026 2.8022 0.0000   2.8011 0.2172 0.0000
H10 1.0637 1.9517 0.8799   1.7714 1.3427 0.8799
H11 1.0637 1.9517 -0.8799   1.7714 1.3427 -0.8799
H12 0.2026 -2.8022 0.0000   -2.8011 -0.2172 0.0000
H13 -1.0637 -1.9517 0.8799   -1.7714 -1.3427 0.8799
H14 -1.0637 -1.9517 -0.8799   -1.7714 -1.3427 -0.8799
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5266 1.5257 2.5456 1.0928 1.0928 2.1486 2.1486 2.1765 2.1698 2.1698 3.4949 2.8084 2.8084
C2 1.5266 2.5456 1.5257 2.1486 2.1486 1.0928 1.0928 3.4949 2.8084 2.8084 2.1765 2.1698 2.1698
C3 1.5257 2.5456 3.9097 2.1541 2.1541 2.7655 2.7655 1.0894 1.0904 1.0904 4.7162 4.2289 4.2289
C4 2.5456 1.5257 3.9097 2.7655 2.7655 2.1541 2.1541 4.7162 4.2289 4.2289 1.0894 1.0904 1.0904
H5 1.0928 2.1486 2.1541 2.7655 1.7477 2.4974 3.0482 2.4981 2.5153 3.0663 3.7672 2.5833 3.1223
H6 1.0928 2.1486 2.1541 2.7655 1.7477 3.0482 2.4974 2.4981 3.0663 2.5153 3.7672 3.1223 2.5833
H7 2.1486 1.0928 2.7655 2.1541 2.4974 3.0482 1.7477 3.7672 2.5833 3.1223 2.4981 2.5153 3.0663
H8 2.1486 1.0928 2.7655 2.1541 3.0482 2.4974 1.7477 3.7672 3.1223 2.5833 2.4981 3.0663 2.5153
H9 2.1765 3.4949 1.0894 4.7162 2.4981 2.4981 3.7672 3.7672 1.7610 1.7610 5.6190 4.9108 4.9108
H10 2.1698 2.8084 1.0904 4.2289 2.5153 3.0663 2.5833 3.1223 1.7610 1.7597 4.9108 4.4456 4.7812
H11 2.1698 2.8084 1.0904 4.2289 3.0663 2.5153 3.1223 2.5833 1.7610 1.7597 4.9108 4.7812 4.4456
H12 3.4949 2.1765 4.7162 1.0894 3.7672 3.7672 2.4981 2.4981 5.6190 4.9108 4.9108 1.7610 1.7610
H13 2.8084 2.1698 4.2289 1.0904 2.5833 3.1223 2.5153 3.0663 4.9108 4.4456 4.7812 1.7610 1.7597
H14 2.8084 2.1698 4.2289 1.0904 3.1223 2.5833 3.0663 2.5153 4.9108 4.7812 4.4456 1.7610 1.7597
Maximum atom distance is 5.6190Å 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 113.022 C2 C1 C3 113.022
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.106 C1 C2 H8 109.106
C1 C3 H9 111.579 C1 C3 H11 110.977
C1 C3 H12 30.844 C2 C1 H5 109.106
C2 C1 H6 109.106 C2 C4 H10 17.241
C2 C4 H13 110.977 C2 C4 H14 110.977
C3 C1 H5 109.593 C3 C1 H6 109.593
C4 C2 H7 109.593 C4 C2 H8 109.593
H5 C1 H6 106.190 H7 C2 H8 106.190
H9 C3 H11 107.772 H9 C3 H12 142.423
H10 C4 H13 94.293 H10 C4 H14 114.244
H11 C3 H12 93.812 H13 C4 H14 107.591

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