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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

B3LYP/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7295 -0.2460 -0.2938   -1.7313 -0.1330 0.3503
C2 0.5399 0.5208 0.3076   -0.5372 0.3914 -0.4643
C3 -0.7231 -0.2968 0.3383   0.7235 -0.3927 -0.2184
C4 -1.8617 0.0181 -0.2785   1.8607 0.1058 0.2657
H5 -0.6712 -1.2245 0.9111   0.6711 -1.4571 -0.4543
H6 1.5296 -0.5250 -1.3331   -1.5363 -0.0548 1.4245
H7 2.6403 0.3610 -0.2728   -2.6403 0.4348 0.1265
H8 1.9298 -1.1671 0.2647   -1.9322 -1.1862 0.1250
H9 0.7977 0.8247 1.3323   -0.7900 0.3417 -1.5331
H10 0.3657 1.4439 -0.2579   -0.3624 1.4489 -0.2332
H11 -1.9599 0.9299 -0.8633   1.9593 1.1592 0.5184
H12 -2.7393 -0.6193 -0.2222   2.7366 -0.5160 0.4264
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5377 2.5332 3.6009 2.8588 1.0945 1.0948 1.0957 2.1584 2.1718 3.9139 4.4849
C2 1.5377 1.5049 2.5227 2.2084 2.1828 2.1849 2.1869 1.0995 1.0965 2.7906 3.5120
C3 2.5332 1.5049 1.3327 1.0916 2.8143 3.4812 2.7930 2.1351 2.1380 2.1162 2.1174
C4 3.6009 2.5227 1.3327 2.0920 3.5928 4.5151 4.0094 3.2121 2.6448 1.0877 1.0861
H5 2.8588 2.2084 1.0916 2.0920 3.2202 3.8577 2.6808 2.5563 3.0923 3.0742 2.4347
H6 1.0945 2.1828 2.8143 3.5928 3.2202 1.7728 1.7679 3.0760 2.5273 3.8097 4.4121
H7 1.0948 2.1849 3.4812 4.5151 3.8577 1.7728 1.7689 2.4873 2.5192 4.6727 5.4685
H8 1.0957 2.1869 2.7930 4.0094 2.6808 1.7679 1.7689 2.5276 3.0882 4.5607 4.7263
H9 2.1584 1.0995 2.1351 3.2121 2.5563 3.0760 2.4873 2.5276 1.7603 3.5265 4.1246
H10 2.1718 1.0965 2.1380 2.6448 3.0923 2.5273 2.5192 3.0882 1.7603 2.4575 3.7282
H11 3.9139 2.7906 2.1162 1.0877 3.0742 3.8097 4.6727 4.5607 3.5265 2.4575 1.8490
H12 4.4849 3.5120 2.1174 1.0861 2.4347 4.4121 5.4685 4.7263 4.1246 3.7282 1.8490
Maximum atom distance is 5.4685Å 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 112.728 C2 C3 C4 125.402
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.722 C1 C2 H10 109.940
C2 C1 H6 110.926 C2 C1 H7 111.076
C2 C1 H8 111.179 C2 C3 H5 115.632
C3 C2 H9 109.144 C3 C2 H10 109.546
C3 C4 H11 121.601 C3 C4 H12 121.853
C4 C3 H5 118.962 H6 C1 H7 108.146
H6 C1 H8 107.649 H7 C1 H8 107.714
H9 C2 H10 106.566 H11 C4 H12 116.546

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