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Geometry for CH3CHClCH2CH3 (Butane, 2-chloro-) 1A C1

1910171554
InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3 INChIKey=BSPCSKHALVHRSR-UHFFFAOYSA-N

TPSSh/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3590 1.4436 -0.0128   1.5758 1.2030 -0.0261
H2 -1.5208 1.4527 -1.0947   1.7357 1.1752 -1.1080
H3 -2.3043 1.1998 0.4777   2.4693 0.8135 0.4672
H4 -1.0528 2.4488 0.3008   1.4375 2.2476 0.2775
C5 -0.2716 0.4478 0.3637   0.3412 0.4011 0.3595
H6 -0.1454 0.4009 1.4485   0.2103 0.3859 1.4446
Cl7 -0.8546 -1.2350 -0.0704   0.6422 -1.3582 -0.0580
C8 1.0661 0.7180 -0.3197   -0.9354 0.8787 -0.3272
H9 1.3284 1.7597 -0.0861   -1.0244 1.9515 -0.1038
H10 0.9244 0.6655 -1.4057   -0.8054 0.7934 -1.4126
C11 2.2013 -0.2094 0.1152   -2.2059 0.1527 0.1162
H12 2.3701 -0.1466 1.1962   -2.3611 0.2526 1.1964
H13 1.9732 -1.2500 -0.1312   -2.1504 -0.9135 -0.1201
H14 3.1343 0.0650 -0.3865   -3.0823 0.5704 -0.3887
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 Cl7 C8 H9 H10 C11 H12 H13 H14
C1 1.0940 1.0925 1.0966 1.5218 2.1669 2.7263 2.5499 2.7069 2.7857 3.9274 4.2305 4.2864 4.7148
H2 1.0940 1.7748 1.7772 2.1673 3.0766 2.9524 2.7987 3.0380 2.5876 4.2521 4.7901 4.5212 4.9088
H3 1.0925 1.7748 1.7769 2.1703 2.4983 2.8863 3.4968 3.7185 3.7759 4.7347 4.9172 4.9668 5.6225
H4 1.0966 1.7772 1.7769 2.1490 2.5168 3.7078 2.8055 2.5088 3.1625 4.2059 4.3880 4.7984 4.8668
C5 1.5218 2.1673 2.1703 2.1490 1.0931 1.8331 1.5263 2.1174 2.1468 2.5708 2.8329 2.8577 3.5085
H6 2.1669 3.0766 2.4983 2.5168 1.0931 2.3423 2.1668 2.5245 3.0596 2.7672 2.5868 3.1161 3.7731
Cl7 2.7263 2.9524 2.8863 3.7078 1.8331 2.3423 2.7505 3.7059 2.9257 3.2287 3.6315 2.8285 4.2072
C8 2.5499 2.7987 3.4968 2.8055 1.5263 2.1668 2.7505 1.0994 1.0964 1.5290 2.1785 2.1751 2.1698
H9 2.7069 3.0380 3.7185 2.5088 2.1174 2.5245 3.7059 1.0994 1.7612 2.1633 2.5226 3.0784 2.4947
H10 2.7857 2.5876 3.7759 3.1625 2.1468 3.0596 2.9257 1.0964 1.7612 2.1700 3.0854 2.5285 2.5065
C11 3.9274 4.2521 4.7347 4.2059 2.5708 2.7672 3.2287 1.5290 2.1633 2.1700 1.0959 1.0935 1.0943
H12 4.2305 4.7901 4.9172 4.3880 2.8329 2.5868 3.6315 2.1785 2.5226 3.0854 1.0959 1.7712 1.7702
H13 4.2864 4.5212 4.9668 4.7984 2.8577 3.1161 2.8285 2.1751 3.0784 2.5285 1.0935 1.7712 1.7727
H14 4.7148 4.9088 5.6225 4.8668 3.5085 3.7731 4.2072 2.1698 2.4947 2.5065 1.0943 1.7702 1.7727
Maximum atom distance is 5.6225Å between atoms H3 and H14.
picture of Butane, 2-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 Cl7 108.354 C1 C5 C8 113.559
C5 C8 C11 114.581 Cl7 C5 C8 109.583
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.858 H2 C1 H3 108.536
H2 C1 H4 108.449 H2 C1 C5 110.841
H3 C1 H4 108.530 H3 C1 C5 111.174
H4 C1 C5 109.240 C5 C8 H9 106.357
C5 C8 H10 108.771 H6 C5 Cl7 103.436
H6 C5 C8 110.536 C8 C11 H12 111.115
C8 C11 H13 110.990 C8 C11 H14 110.514
H9 C8 H10 106.659 H9 C8 C11 109.704
H10 C8 C11 110.406 H12 C11 H13 108.001
H12 C11 H14 107.851 H13 C11 H14 108.249

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