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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

MP3=FULL/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7858 0.8216 0.1305   0.8049 0.8125 0.0393
C2 0.5163 0.1503 0.4524   -0.5097 0.2092 0.4362
C3 1.6097 0.2565 -0.3210   -1.6057 0.2581 -0.3393
C4 2.9393 -0.3840 -0.0173   -2.9472 -0.3160 0.0364
Cl5 -2.1059 -0.3945 -0.1129   2.0957 -0.4525 -0.0798
H6 -1.1243 1.4697 0.9514   1.1634 1.5359 0.7854
H7 -0.7174 1.4126 -0.7930   0.7434 1.3039 -0.9412
H8 0.5457 -0.4428 1.3743   -0.5461 -0.2824 1.4159
H9 1.5478 0.8471 -1.2452   -1.5369 0.7461 -1.3211
H10 2.9016 -0.9575 0.9221   -2.9159 -0.7877 1.0311
H11 3.2375 -1.0678 -0.8304   -3.2662 -1.0749 -0.6984
H12 3.7317 0.3786 0.0723   -3.7217 0.4699 0.0482
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4999 2.5023 3.9181 1.8113 1.0993 1.0986 2.2178 2.7091 4.1699 4.5475 4.5395
C2 1.4999 1.3435 2.5253 2.7372 2.1637 2.1602 1.0966 2.1051 2.6716 3.2457 3.2458
C3 2.5023 1.3435 1.5067 3.7780 3.2505 2.6410 2.1203 1.0985 2.1652 2.1594 2.1616
C4 3.9181 2.5253 1.5067 5.0461 4.5703 4.1474 2.7694 2.2270 1.1013 1.1034 1.1035
Cl5 1.8113 2.7372 3.7780 5.0461 2.3604 2.3782 3.0406 4.0216 5.1442 5.4332 5.8915
H6 1.0993 2.1637 3.2505 4.5703 2.3604 1.7921 2.5741 3.5147 4.7011 5.3516 5.0541
H7 1.0986 2.1602 2.6410 4.1474 2.3782 1.7921 3.1201 2.3781 4.6536 4.6685 4.6489
H8 2.2178 1.0966 2.1203 2.7694 3.0406 2.5741 3.1201 3.0871 2.4534 3.5351 3.5385
H9 2.7091 2.1051 1.0985 2.2270 4.0216 3.5147 2.3781 3.0871 3.1284 2.5873 2.5932
H10 4.1699 2.6716 2.1652 1.1013 5.1442 4.7011 4.6536 2.4534 3.1284 1.7878 1.7879
H11 4.5475 3.2457 2.1594 1.1034 5.4332 5.3516 4.6685 3.5351 2.5873 1.7878 1.7752
H12 4.5395 3.2458 2.1616 1.1035 5.8915 5.0541 4.6489 3.5385 2.5932 1.7879 1.7752
Maximum atom distance is 5.8915Å 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 123.203 C2 C1 Cl5 111.169
C2 C3 C4 124.646
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.471 C2 C1 H6 111.773
C2 C1 H7 111.539 C2 C3 H9 118.746
C3 C2 H8 120.324 C3 C4 H10 111.290
C3 C4 H11 110.694 C3 C4 H12 110.869
C4 C3 H9 116.608 Cl5 C1 H6 105.769
Cl5 C1 H7 107.074 H6 C1 H7 109.247
H10 C4 H11 108.367 H10 C4 H12 108.376
H11 C4 H12 107.103

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