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Geometry for CH2ClCHCHCH3 (2-Butene, 1-chloro-) 1A C1

1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N

M06-2X/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7462 0.8696 0.0847   0.7667 0.8558 -0.0048
C2 0.5362 0.2198 0.4527   -0.5279 0.2760 0.4312
C3 1.6098 0.2196 -0.3434   -1.6065 0.2228 -0.3562
C4 2.9273 -0.4062 0.0026   -2.9358 -0.3345 0.0557
Cl5 -2.1223 -0.4154 -0.0891   2.1115 -0.4724 -0.0571
H6 -1.1234 1.5461 0.8493   1.1646 1.5952 0.6877
H7 -0.7005 1.3724 -0.8798   0.7261 1.2620 -1.0140
H8 0.5729 -0.2678 1.4243   -0.5694 -0.1126 1.4463
H9 1.5424 0.7031 -1.3182   -1.5345 0.6062 -1.3743
H10 2.8957 -0.8747 0.9894   -2.9084 -0.7041 1.0837
H11 3.1991 -1.1722 -0.7315   -3.2302 -1.1624 -0.5982
H12 3.7306 0.3384 0.0020   -3.7217 0.4253 -0.0149
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4840 2.4812 3.8896 1.8908 1.0884 1.0886 2.1974 2.6895 4.1382 4.5167 4.5090
C2 1.4840 1.3365 2.5123 2.7865 2.1612 2.1525 1.0877 2.0934 2.6558 3.2297 3.2282
C3 2.4812 1.3365 1.4991 3.7942 3.2638 2.6370 2.1064 1.0903 2.1511 2.1479 2.1521
C4 3.8896 2.5123 1.4991 5.0504 4.5757 4.1355 2.7537 2.2121 1.0928 1.0953 1.0953
Cl5 1.8908 2.7865 3.7942 5.0504 2.3929 2.4172 3.0946 4.0239 5.1531 5.4132 5.9019
H6 1.0884 2.1612 3.2638 4.5757 2.3929 1.7886 2.5492 3.5377 4.6940 5.3453 5.0733
H7 1.0886 2.1525 2.6370 4.1355 2.4172 1.7886 3.1017 2.3812 4.6341 4.6587 4.6347
H8 2.1974 1.0877 2.1064 2.7537 3.0946 2.5492 3.1017 3.0665 2.4398 3.5160 3.5158
H9 2.6895 2.0934 1.0903 2.2121 4.0239 3.5377 2.3812 3.0665 3.1058 2.5702 2.5815
H10 4.1382 2.6558 2.1511 1.0928 5.1531 4.6940 4.6341 2.4398 3.1058 1.7726 1.7731
H11 4.5167 3.2297 2.1479 1.0953 5.4132 5.3453 4.6587 3.5160 2.5702 1.7726 1.7614
H12 4.5090 3.2282 2.1521 1.0953 5.9019 5.0733 4.6347 3.5158 2.5815 1.7731 1.7614
Maximum atom distance is 5.9019Å between atoms Cl5 and H12.
picture of 2-Butene, 1-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 123.127 C2 C1 Cl5 110.738
C2 C3 C4 124.651
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.553 C2 C1 H6 113.419
C2 C1 H7 112.681 C2 C3 H9 118.872
C3 C2 H8 120.320 C3 C4 H10 111.221
C3 C4 H11 110.813 C3 C4 H12 111.144
C4 C3 H9 116.477 Cl5 C1 H6 103.580
Cl5 C1 H7 105.248 H6 C1 H7 110.485
H10 C4 H11 108.213 H10 C4 H12 108.254
H11 C4 H12 107.039

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