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Geometry for CH3CH2CH2CH3 (Butane) 1Ag Anti

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

MP2/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4211 0.6359 0.0000   0.6924 -0.3198 0.0000
C2 0.4211 -0.6359 0.0000   -0.6924 0.3198 0.0000
C3 0.4211 1.9066 0.0000   1.8207 0.7055 0.0000
C4 -0.4211 -1.9066 0.0000   -1.8207 -0.7055 0.0000
H5 -1.0767 0.6300 0.8749   0.7860 -0.9687 0.8749
H6 -1.0767 0.6300 -0.8749   0.7860 -0.9687 -0.8749
H7 1.0767 -0.6300 0.8749   -0.7860 0.9687 0.8749
H8 1.0767 -0.6300 -0.8749   -0.7860 0.9687 -0.8749
H9 -0.2029 2.7998 0.0000   2.7981 0.2242 0.0000
H10 1.0627 1.9459 0.8806   1.7622 1.3456 0.8806
H11 1.0627 1.9459 -0.8806   1.7622 1.3456 -0.8806
H12 0.2029 -2.7998 0.0000   -2.7981 -0.2242 0.0000
H13 -1.0627 -1.9459 0.8806   -1.7622 -1.3456 0.8806
H14 -1.0627 -1.9459 -0.8806   -1.7622 -1.3456 -0.8806
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5254 1.5246 2.5425 1.0933 1.0933 2.1474 2.1474 2.1749 2.1664 2.1664 3.4919 2.8022 2.8022
C2 1.5254 2.5425 1.5246 2.1474 2.1474 1.0933 1.0933 3.4919 2.8022 2.8022 2.1749 2.1664 2.1664
C3 1.5246 2.5425 3.9052 2.1538 2.1538 2.7622 2.7622 1.0895 1.0902 1.0902 4.7115 4.2213 4.2213
C4 2.5425 1.5246 3.9052 2.7622 2.7622 2.1538 2.1538 4.7115 4.2213 4.2213 1.0895 1.0902 1.0902
H5 1.0933 2.1474 2.1538 2.7622 1.7498 2.4949 3.0474 2.4974 2.5117 3.0644 3.7638 2.5759 3.1172
H6 1.0933 2.1474 2.1538 2.7622 1.7498 3.0474 2.4949 2.4974 3.0644 2.5117 3.7638 3.1172 2.5759
H7 2.1474 1.0933 2.7622 2.1538 2.4949 3.0474 1.7498 3.7638 2.5759 3.1172 2.4974 2.5117 3.0644
H8 2.1474 1.0933 2.7622 2.1538 3.0474 2.4949 1.7498 3.7638 3.1172 2.5759 2.4974 3.0644 2.5117
H9 2.1749 3.4919 1.0895 4.7115 2.4974 2.4974 3.7638 3.7638 1.7624 1.7624 5.6142 4.9027 4.9027
H10 2.1664 2.8022 1.0902 4.2213 2.5117 3.0644 2.5759 3.1172 1.7624 1.7611 4.9027 4.4343 4.7713
H11 2.1664 2.8022 1.0902 4.2213 3.0644 2.5117 3.1172 2.5759 1.7624 1.7611 4.9027 4.7713 4.4343
H12 3.4919 2.1749 4.7115 1.0895 3.7638 3.7638 2.4974 2.4974 5.6142 4.9027 4.9027 1.7624 1.7624
H13 2.8022 2.1664 4.2213 1.0902 2.5759 3.1172 2.5117 3.0644 4.9027 4.4343 4.7713 1.7624 1.7611
H14 2.8022 2.1664 4.2213 1.0902 3.1172 2.5759 3.0644 2.5117 4.9027 4.7713 4.4343 1.7624 1.7611
Maximum atom distance is 5.6142Å 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 112.947 C2 C1 C3 112.947
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.062 C1 C2 H8 109.062
C1 C3 H9 111.522 C1 C3 H11 110.802
C1 C3 H12 30.881 C2 C1 H5 109.062
C2 C1 H6 109.062 C2 C4 H10 17.269
C2 C4 H13 110.802 C2 C4 H14 110.802
C3 C1 H5 109.621 C3 C1 H6 109.621
C4 C2 H7 109.621 C4 C2 H8 109.621
H5 C1 H6 106.308 H7 C2 H8 106.308
H9 C3 H11 107.909 H9 C3 H12 142.404
H10 C4 H13 94.085 H10 C4 H14 114.093
H11 C3 H12 93.626 H13 C4 H14 107.747

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