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Geometry for CH2CHCH2CH3 (1-Butene) 1A C1

1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N

MP3=FULL/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7112 -0.2480 -0.2914   -1.7129 -0.1410 0.3473
C2 0.5369 0.5229 0.3033   -0.5343 0.4027 -0.4539
C3 -0.7129 -0.2945 0.3388   0.7131 -0.3871 -0.2267
C4 -1.8450 0.0170 -0.2762   1.8442 0.0991 0.2645
H5 -0.6630 -1.2139 0.9068   0.6622 -1.4380 -0.4786
H6 1.5021 -0.5297 -1.3205   -1.5081 -0.0869 1.4137
H7 2.6182 0.3509 -0.2769   -2.6180 0.4249 0.1424
H8 1.8997 -1.1591 0.2729   -1.9024 -1.1826 0.0958
H9 0.7918 0.8328 1.3171   -0.7849 0.3802 -1.5148
H10 0.3568 1.4301 -0.2716   -0.3532 1.4439 -0.1911
H11 -1.9346 0.9246 -0.8536   1.9347 1.1416 0.5293
H12 -2.7120 -0.6207 -0.2213   2.7093 -0.5254 0.4156
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5253 2.5051 3.5661 2.8294 1.0872 1.0870 1.0882 2.1449 2.1565 3.8708 4.4394
C2 1.5253 1.4938 2.5031 2.1955 2.1624 2.1675 2.1650 1.0904 1.0890 2.7583 3.4841
C3 2.5051 1.4938 1.3255 1.0819 2.7775 3.4484 2.7527 2.1194 2.1192 2.0977 2.1016
C4 3.5661 2.5031 1.3255 2.0765 3.5487 4.4757 3.9633 3.1870 2.6162 1.0794 1.0776
H5 2.8294 2.1955 1.0819 2.0765 3.1807 3.8231 2.6405 2.5443 3.0690 3.0478 2.4131
H6 1.0872 2.1624 2.7775 3.5487 3.1807 1.7635 1.7587 3.0525 2.5005 3.7609 4.3561
H7 1.0870 2.1675 3.4484 4.4757 3.8231 1.7635 1.7603 2.4716 2.5057 4.6249 5.4183
H8 1.0882 2.1650 2.7527 3.9633 2.6405 1.7587 1.7603 2.5071 3.0628 4.5069 4.6692
H9 2.1449 1.0904 2.1194 3.1870 2.5443 3.0525 2.4716 2.5071 1.7522 3.4862 4.0934
H10 2.1565 1.0890 2.1192 2.6162 3.0690 2.5005 2.5057 3.0628 1.7522 2.4176 3.6913
H11 3.8708 2.7583 2.0977 1.0794 3.0478 3.7609 4.6249 4.5069 3.4862 2.4176 1.8417
H12 4.4394 3.4841 2.1016 1.0776 2.4131 4.3561 5.4183 4.6692 4.0934 3.6913 1.8417
Maximum atom distance is 5.4183Å between atoms H7 and H12.
picture of 1-Butene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.139 C2 C3 C4 125.101
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.038 C1 C2 H10 110.031
C2 C1 H6 110.605 C2 C1 H7 111.025
C2 C1 H8 110.755 C2 C3 H5 116.034
C3 C2 H9 109.207 C3 C2 H10 109.264
C3 C4 H11 121.109 C3 C4 H12 121.632
C4 C3 H5 118.861 H6 C1 H7 108.408
H6 C1 H8 107.887 H7 C1 H8 108.050
H9 C2 H10 107.024 H11 C4 H12 117.259

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