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Geometry for C5H12 (Pentane) 1A1 C2V

1910171554
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 INChIKey=OFBQJSOFQDEBGM-UHFFFAOYSA-N

B1B95/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3140   0.3140 0.0000 0.0000
C2 0.0000 1.2751 -0.5212   -0.5212 0.0000 1.2751
C3 0.0000 -1.2751 -0.5212   -0.5212 0.0000 -1.2751
C4 0.0000 2.5425 0.3225   0.3225 0.0000 2.5425
C5 0.0000 -2.5425 0.3225   0.3225 0.0000 -2.5425
H6 0.8758 0.0000 0.9759   0.9759 0.8758 0.0000
H7 -0.8758 0.0000 0.9759   0.9759 -0.8758 0.0000
H8 0.8753 1.2726 -1.1817   -1.1817 0.8753 1.2726
H9 -0.8753 1.2726 -1.1817   -1.1817 -0.8753 1.2726
H10 -0.8753 -1.2726 -1.1817   -1.1817 -0.8753 -1.2726
H11 0.8753 -1.2726 -1.1817   -1.1817 0.8753 -1.2726
H12 0.0000 3.4409 -0.2994   -0.2994 0.0000 3.4409
H13 0.0000 -3.4409 -0.2994   -0.2994 0.0000 -3.4409
H14 -0.8817 2.5859 0.9685   0.9685 -0.8817 2.5859
H15 0.8817 2.5859 0.9685   0.9685 0.8817 2.5859
H16 0.8817 -2.5859 0.9685   0.9685 0.8817 -2.5859
H17 -0.8817 -2.5859 0.9685   0.9685 -0.8817 -2.5859
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5243 1.5243 2.5425 2.5425 1.0978 1.0978 2.1500 2.1500 2.1500 2.1500 3.4952 3.4952 2.8094 2.8094 2.8094 2.8094
C2 1.5243 2.5503 1.5225 3.9098 2.1527 2.1527 1.0965 1.0965 2.7737 2.7737 2.1771 4.7213 2.1713 2.1713 4.2313 4.2313
C3 1.5243 2.5503 3.9098 1.5225 2.1527 2.1527 2.7737 2.7737 1.0965 1.0965 4.7213 2.1771 4.2313 4.2313 2.1713 2.1713
C4 2.5425 1.5225 3.9098 5.0850 2.7673 2.7673 2.1543 2.1543 4.1933 4.1933 1.0927 6.0157 1.0939 1.0939 5.2436 5.2436
C5 2.5425 3.9098 1.5225 5.0850 2.7673 2.7673 4.1933 4.1933 2.1543 2.1543 6.0157 1.0927 5.2436 5.2436 1.0939 1.0939
H6 1.0978 2.1527 2.1527 2.7673 2.7673 1.7515 2.5049 3.0563 3.0563 2.5049 3.7727 3.7727 3.1266 2.5859 2.5859 3.1266
H7 1.0978 2.1527 2.1527 2.7673 2.7673 1.7515 3.0563 2.5049 2.5049 3.0563 3.7727 3.7727 2.5859 3.1266 3.1266 2.5859
H8 2.1500 1.0965 2.7737 2.1543 4.1933 2.5049 3.0563 1.7505 3.0892 2.5453 2.4992 4.8747 3.0716 2.5195 4.4172 4.7538
H9 2.1500 1.0965 2.7737 2.1543 4.1933 3.0563 2.5049 1.7505 2.5453 3.0892 2.4992 4.8747 2.5195 3.0716 4.7538 4.4172
H10 2.1500 2.7737 1.0965 4.1933 2.1543 3.0563 2.5049 3.0892 2.5453 1.7505 4.8747 2.4992 4.4172 4.7538 3.0716 2.5195
H11 2.1500 2.7737 1.0965 4.1933 2.1543 2.5049 3.0563 2.5453 3.0892 1.7505 4.8747 2.4992 4.7538 4.4172 2.5195 3.0716
H12 3.4952 2.1771 4.7213 1.0927 6.0157 3.7727 3.7727 2.4992 2.4992 4.8747 4.8747 6.8819 1.7652 1.7652 6.2216 6.2216
H13 3.4952 4.7213 2.1771 6.0157 1.0927 3.7727 3.7727 4.8747 4.8747 2.4992 2.4992 6.8819 6.2216 6.2216 1.7652 1.7652
H14 2.8094 2.1713 4.2313 1.0939 5.2436 3.1266 2.5859 3.0716 2.5195 4.4172 4.7538 1.7652 6.2216 1.7634 5.4642 5.1718
H15 2.8094 2.1713 4.2313 1.0939 5.2436 2.5859 3.1266 2.5195 3.0716 4.7538 4.4172 1.7652 6.2216 1.7634 5.1718 5.4642
H16 2.8094 4.2313 2.1713 5.2436 1.0939 2.5859 3.1266 4.4172 4.7538 3.0716 2.5195 6.2216 1.7652 5.4642 5.1718 1.7634
H17 2.8094 4.2313 2.1713 5.2436 1.0939 3.1266 2.5859 4.7538 4.4172 2.5195 3.0716 6.2216 1.7652 5.1718 5.4642 1.7634
Maximum atom distance is 6.8819Å between atoms H12 and H13.
picture of Pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.127 C1 C3 C5 113.127
C2 C1 C3 113.557
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.154 C1 C2 H9 109.154
C1 C3 H10 109.154 C1 C3 H11 109.154
C2 C1 H6 109.290 C2 C1 H7 109.290
C2 C4 H12 111.658 C2 C4 H14 111.117
C2 C4 H15 111.117 C3 C1 H6 109.290
C3 C1 H7 109.290 C3 C5 H13 111.658
C3 C5 H16 111.117 C3 C5 H17 111.117
C4 C2 H8 109.615 C4 C2 H9 109.615
C5 C3 H10 109.615 C5 C3 H11 109.615
H6 C1 H7 105.836 H8 C2 H9 105.920
H10 C3 H11 105.920 H12 C4 H14 107.666
H12 C4 H15 107.666 H13 C5 H16 107.666
H13 C5 H17 107.666 H14 C4 H15 107.422
H16 C5 H17 107.422

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