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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

BLYP/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7391 -0.2474 -0.2946   -1.7408 -0.1523 0.3448
C2 0.5405 0.5216 0.3082   -0.5379 0.4169 -0.4429
C3 -0.7278 -0.2946 0.3401   0.7280 -0.3790 -0.2422
C4 -1.8695 0.0166 -0.2809   1.8686 0.0899 0.2726
H5 -0.6784 -1.2210 0.9197   0.6775 -1.4296 -0.5424
H6 1.5443 -0.5218 -1.3386   -1.5502 -0.1268 1.4248
H7 2.6508 0.3624 -0.2660   -2.6505 0.4277 0.1448
H8 1.9378 -1.1725 0.2624   -1.9407 -1.1951 0.0654
H9 0.7994 0.8239 1.3358   -0.7926 0.4229 -1.5149
H10 0.3678 1.4476 -0.2575   -0.3641 1.4630 -0.1554
H11 -1.9681 0.9269 -0.8728   1.9682 1.1283 0.5892
H12 -2.7478 -0.6229 -0.2201   2.7452 -0.5433 0.3948
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5465 2.5477 3.6183 2.8753 1.0969 1.0972 1.0979 2.1654 2.1806 3.9315 4.5033
C2 1.5465 1.5086 2.5318 2.2128 2.1928 2.1928 2.1965 1.1019 1.0987 2.8022 3.5217
C3 2.5477 1.5086 1.3364 1.0939 2.8341 3.4949 2.8075 2.1389 2.1431 2.1216 2.1218
C4 3.6183 2.5318 1.3364 2.0957 3.6142 4.5335 4.0255 3.2231 2.6558 1.0902 1.0882
H5 2.8753 2.2128 1.0939 2.0957 3.2449 3.8726 2.6980 2.5571 3.0987 3.0806 2.4371
H6 1.0969 2.1928 2.8341 3.6142 3.2449 1.7767 1.7724 3.0851 2.5360 3.8278 4.4367
H7 1.0972 2.1928 3.4949 4.5335 3.8726 1.7767 1.7730 2.4913 2.5278 4.6927 5.4880
H8 1.0979 2.1965 2.8075 4.0255 2.6980 1.7724 1.7730 2.5364 3.0983 4.5773 4.7424
H9 2.1654 1.1019 2.1389 3.2231 2.5571 3.0851 2.4913 2.5364 1.7645 3.5422 4.1348
H10 2.1806 1.0987 2.1431 2.6558 3.0987 2.5360 2.5278 3.0983 1.7645 2.4711 3.7410
H11 3.9315 2.8022 2.1216 1.0902 3.0806 3.8278 4.6927 4.5773 3.5422 2.4711 1.8536
H12 4.5033 3.5217 2.1218 1.0882 2.4371 4.4367 5.4880 4.7424 4.1348 3.7410 1.8536
Maximum atom distance is 5.4880Å 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 113.003 C2 C3 C4 125.617
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.530 C1 C2 H10 109.889
C2 C1 H6 110.961 C2 C1 H7 110.946
C2 C1 H8 111.192 C2 C3 H5 115.559
C3 C2 H9 109.042 C3 C2 H10 109.554
C3 C4 H11 121.603 C3 C4 H12 121.781
C4 C3 H5 118.820 H6 C1 H7 108.141
H6 C1 H8 107.714 H7 C1 H8 107.742
H9 C2 H10 106.613 H11 C4 H12 116.616

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