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Geometry for CH2ClCH2CH2CH3 (Butane, 1-chloro-) 1A' CS

1910171554
InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3 INChIKey=VFWCMGCRMGJXDK-UHFFFAOYSA-N

B1B95/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1853 -0.9863 0.0000   -0.9339 -0.3673 0.0000
H2 0.7178 -1.3264 0.8865   -1.5050 -0.0971 0.8865
H3 0.7178 -1.3264 -0.8865   -1.5050 -0.0971 -0.8865
C4 0.0000 0.5142 0.0000   0.4355 0.2733 0.0000
H5 -0.5837 0.8045 0.8777   0.9917 -0.0667 0.8777
H6 -0.5837 0.8045 -0.8777   0.9917 -0.0667 -0.8777
C7 1.3379 1.2473 0.0000   0.3453 1.7962 0.0000
H8 1.9196 0.9425 -0.8759   -0.2220 2.1270 -0.8759
H9 1.9196 0.9425 0.8759   -0.2220 2.1270 0.8759
C10 1.1723 2.7604 0.0000   1.7150 2.4603 0.0000
H11 0.6216 3.0955 -0.8816   2.2916 2.1719 -0.8816
H12 0.6216 3.0955 0.8816   2.2916 2.1719 0.8816
H13 2.1396 3.2652 0.0000   1.6284 3.5480 0.0000
Cl14 -1.3920 -1.8536 0.0000   -0.8301 -2.1643 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 H11 H12 H13 Cl14
C1 1.0886 1.0886 1.5118 2.1374 2.1374 2.5134 2.7378 2.7378 3.8745 4.1987 4.1987 4.6792 1.8000
H2 1.0886 1.7730 2.1654 2.4969 3.0573 2.7918 3.1142 2.5676 4.2065 4.7633 4.4230 4.8878 2.3484
H3 1.0886 1.7730 2.1654 3.0573 2.4969 2.7918 2.5676 3.1142 4.2065 4.4230 4.7633 4.8878 2.3484
C4 1.5118 2.1654 2.1654 1.0933 1.0933 1.5255 2.1531 2.1531 2.5337 2.7977 2.7977 3.4852 2.7466
H5 2.1374 2.4969 3.0573 1.0933 1.7553 2.1584 3.0595 2.5071 2.7711 3.1299 2.5887 3.7738 2.9136
H6 2.1374 3.0573 2.4969 1.0933 1.7553 2.1584 2.5071 3.0595 2.7711 2.5887 3.1299 3.7738 2.9136
C7 2.5134 2.7918 2.7918 1.5255 2.1584 2.1584 1.0948 1.0948 1.5222 2.1694 2.1694 2.1714 4.1312
H8 2.7378 3.1142 2.5676 2.1531 3.0595 2.5071 1.0948 1.7518 2.1518 2.5140 3.0674 2.4921 4.4218
H9 2.7378 2.5676 3.1142 2.1531 2.5071 3.0595 1.0948 1.7518 2.1518 3.0674 2.5140 2.4921 4.4218
C10 3.8745 4.2065 4.2065 2.5337 2.7711 2.7711 1.5222 2.1518 2.1518 1.0922 1.0922 1.0911 5.2787
H11 4.1987 4.7633 4.4230 2.7977 3.1299 2.5887 2.1694 2.5140 3.0674 1.0922 1.7633 1.7637 5.4153
H12 4.1987 4.4230 4.7633 2.7977 2.5887 3.1299 2.1694 3.0674 2.5140 1.0922 1.7633 1.7637 5.4153
H13 4.6792 4.8878 4.8878 3.4852 3.7738 3.7738 2.1714 2.4921 2.4921 1.0911 1.7637 1.7637 6.2189
Cl14 1.8000 2.3484 2.3484 2.7466 2.9136 2.9136 4.1312 4.4218 4.4218 5.2787 5.4153 5.4153 6.2189
Maximum atom distance is 6.2189Å between atoms H13 and Cl14.
picture of Butane, 1-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C7 111.681 C4 C1 Cl14 111.766
C4 C7 C10 112.477
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 109.208 C1 C4 H6 109.208
H2 C1 H3 109.040 H2 C1 C4 111.717
H2 C1 Cl14 106.146 H3 C1 C4 111.717
H3 C1 Cl14 106.146 C4 C7 H8 109.408
C4 C7 H9 109.408 H5 C4 H6 106.793
H5 C4 C7 109.911 H6 C4 C7 109.911
C7 C10 H11 111.092 C7 C10 H12 111.092
C7 C10 H13 111.318 H8 C7 H9 106.274
H8 C7 C10 109.541 H9 C7 C10 109.541
H11 C10 H12 107.647 H11 C10 H13 107.761
H12 C10 H13 107.761

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