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

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

HF/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7589 -0.8695 0.0052   1.2359 -1.5237 -0.0294
H2 1.9260 -0.8701 -1.0699   1.4053 -1.5551 -1.1036
H3 2.6214 -0.4193 0.4886   2.1993 -1.4922 0.4716
H4 1.6713 -1.9037 0.3434   0.7194 -2.4385 0.2674
C5 0.4680 -0.1181 0.3573   0.3701 -0.3155 0.3524
H6 0.3261 -0.0556 1.4293   0.2494 -0.2383 1.4259
Cl7 0.7081 1.7101 -0.1361   1.3588 1.2623 -0.0679
C8 -0.7856 -0.6733 -0.3405   -0.9890 -0.2713 -0.3670
H9 -0.8086 -1.7447 -0.1252   -1.4602 -1.2424 -0.1945
H10 -0.6709 -0.5675 -1.4181   -0.8227 -0.1841 -1.4396
C11 -2.1115 -0.0334 0.1239   -1.9349 0.8463 0.1224
H12 -2.2430 -0.1439 1.2019   -2.1184 0.7618 1.1951
H13 -2.1424 1.0275 -0.1135   -1.5166 1.8311 -0.0726
H14 -2.9562 -0.5161 -0.3673   -2.8956 0.7782 -0.3877
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 Cl7 C8 H9 H10 C11 H12 H13 H14
C1 1.0880 1.0863 1.0916 1.5346 2.1779 2.7890 2.5753 2.7157 2.8321 3.9615 4.2396 4.3396 4.7430
H2 1.0880 1.7651 1.7693 2.1744 3.0771 3.0021 2.8148 3.0224 2.6375 4.2926 4.8030 4.5898 4.9451
H3 1.0863 1.7651 1.7684 2.1782 2.5070 2.9300 3.5155 3.7280 3.8074 4.7626 4.9241 5.0148 5.6437
H4 1.0916 1.7693 1.7684 2.1532 2.5306 3.7706 2.8316 2.5288 3.2209 4.2256 4.3767 4.8316 4.8831
C5 1.5346 2.1744 2.1782 2.1532 1.0831 1.9088 1.5384 2.1233 2.1567 2.5915 2.8397 2.8893 3.5226
H6 2.1779 3.0771 2.5070 2.5306 1.0831 2.3904 2.1793 2.5606 3.0600 2.7652 2.5807 3.1059 3.7701
Cl7 2.7890 3.0021 2.9300 3.7706 1.9088 2.3904 2.8202 3.7731 2.9551 3.3253 3.7332 2.9312 4.2938
C8 2.5753 2.8148 3.5155 2.8316 1.5384 2.1793 2.8202 1.0931 1.0889 1.5438 2.1871 2.1875 2.1765
H9 2.7157 3.0224 3.7280 2.5288 2.1233 2.5606 3.7731 1.0931 1.7540 2.1652 2.5261 3.0764 2.4860
H10 2.8321 2.6375 3.8074 3.2209 2.1567 3.0600 2.9551 1.0889 1.7540 2.1768 3.0847 2.5320 2.5158
C11 3.9615 4.2926 4.7626 4.2256 2.5915 2.7652 3.3253 1.5438 2.1652 2.1768 1.0916 1.0876 1.0899
H12 4.2396 4.8030 4.9241 4.3767 2.8397 2.5807 3.7332 2.1871 2.5261 3.0847 1.0916 1.7643 1.7634
H13 4.3396 4.5898 5.0148 4.8316 2.8893 3.1059 2.9312 2.1875 3.0764 2.5320 1.0876 1.7643 1.7634
H14 4.7430 4.9451 5.6437 4.8831 3.5226 3.7701 4.2938 2.1765 2.4860 2.5158 1.0899 1.7634 1.7634
Maximum atom distance is 5.6437Å 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 107.687 C1 C5 C8 113.873
C5 C8 C11 114.449 Cl7 C5 C8 109.321
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 111.444 H2 C1 H3 108.543
H2 C1 H4 108.538 H2 C1 C5 110.866
H3 C1 H4 108.572 H3 C1 C5 111.274
H4 C1 C5 108.980 C5 C8 H9 106.351
C5 C8 H10 109.150 H6 C5 Cl7 102.537
H6 C5 C8 111.282 C8 C11 H12 111.012
C8 C11 H13 111.286 C8 C11 H14 110.274
H9 C8 H10 107.000 H9 C8 C11 109.205
H10 C8 C11 110.359 H12 C11 H13 108.116
H12 C11 H14 107.872 H13 C11 H14 108.159

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