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=FULL/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4214 0.6385 0.0000   0.5686 -0.5118 0.0000
C2 0.4214 -0.6385 0.0000   -0.5686 0.5118 0.0000
C3 0.4214 1.9143 0.0000   1.9557 0.1316 0.0000
C4 -0.4214 -1.9143 0.0000   -1.9557 -0.1316 0.0000
H5 -1.0789 0.6338 0.8766   0.4660 -1.1612 0.8766
H6 -1.0789 0.6338 -0.8766   0.4660 -1.1612 -0.8766
H7 1.0789 -0.6338 0.8766   -0.4660 1.1612 0.8766
H8 1.0789 -0.6338 -0.8766   -0.4660 1.1612 -0.8766
H9 -0.2062 2.8083 0.0000   2.7463 -0.6221 0.0000
H10 1.0651 1.9582 0.8825   2.0949 0.7616 0.8825
H11 1.0651 1.9582 -0.8825   2.0949 0.7616 -0.8825
H12 0.2062 -2.8083 0.0000   -2.7463 0.6221 0.0000
H13 -1.0651 -1.9582 0.8825   -2.0949 -0.7616 0.8825
H14 -1.0651 -1.9582 -0.8825   -2.0949 -0.7616 -0.8825
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5300 1.5291 2.5528 1.0958 1.0958 2.1536 2.1536 2.1804 2.1749 2.1749 3.5034 2.8170 2.8170
C2 1.5300 2.5528 1.5291 2.1536 2.1536 1.0958 1.0958 3.5034 2.8170 2.8170 2.1804 2.1749 2.1749
C3 1.5291 2.5528 3.9203 2.1585 2.1585 2.7737 2.7737 1.0923 1.0932 1.0932 4.7275 4.2408 4.2408
C4 2.5528 1.5291 3.9203 2.7737 2.7737 2.1585 2.1585 4.7275 4.2408 4.2408 1.0923 1.0932 1.0932
H5 1.0958 2.1536 2.1585 2.7737 1.7533 2.5025 3.0555 2.5017 2.5200 3.0733 3.7772 2.5920 3.1325
H6 1.0958 2.1536 2.1585 2.7737 1.7533 3.0555 2.5025 2.5017 3.0733 2.5200 3.7772 3.1325 2.5920
H7 2.1536 1.0958 2.7737 2.1585 2.5025 3.0555 1.7533 3.7772 2.5920 3.1325 2.5017 2.5200 3.0733
H8 2.1536 1.0958 2.7737 2.1585 3.0555 2.5025 1.7533 3.7772 3.1325 2.5920 2.5017 3.0733 2.5200
H9 2.1804 3.5034 1.0923 4.7275 2.5017 2.5017 3.7772 3.7772 1.7657 1.7657 5.6317 4.9230 4.9230
H10 2.1749 2.8170 1.0932 4.2408 2.5200 3.0733 2.5920 3.1325 1.7657 1.7649 4.9230 4.4582 4.7948
H11 2.1749 2.8170 1.0932 4.2408 3.0733 2.5200 3.1325 2.5920 1.7657 1.7649 4.9230 4.7948 4.4582
H12 3.5034 2.1804 4.7275 1.0923 3.7772 3.7772 2.5017 2.5017 5.6317 4.9230 4.9230 1.7657 1.7657
H13 2.8170 2.1749 4.2408 1.0932 2.5920 3.1325 2.5200 3.0733 4.9230 4.4582 4.7948 1.7657 1.7649
H14 2.8170 2.1749 4.2408 1.0932 3.1325 2.5920 3.0733 2.5200 4.9230 4.7948 4.4582 1.7657 1.7649
Maximum atom distance is 5.6317Å 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 113.125 C2 C1 C3 113.125
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.082 C1 C2 H8 109.082
C1 C3 H9 111.481 C1 C3 H11 110.978
C1 C3 H12 30.839 C2 C1 H5 109.082
C2 C1 H6 109.082 C2 C4 H10 17.232
C2 C4 H13 110.978 C2 C4 H14 110.978
C3 C1 H5 109.529 C3 C1 H6 109.529
C4 C2 H7 109.529 C4 C2 H8 109.529
H5 C1 H6 106.261 H7 C2 H8 106.261
H9 C3 H11 107.789 H9 C3 H12 142.321
H10 C4 H13 94.303 H10 C4 H14 114.267
H11 C3 H12 93.834 H13 C4 H14 107.657

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