return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H12 (2,3-dimethylbut-1-ene) 1A' C2

1910171554
InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3 INChIKey=OWWIWYDDISJUMY-UHFFFAOYSA-N

B3LYP/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9542 -1.8156 0.0000   -1.7544 -1.0625 0.0000
C2 -0.0640 -0.8223 0.0000   -0.8169 -0.1138 0.0000
C3 -0.5153 0.6320 0.0000   0.6621 -0.4760 0.0000
C4 1.4197 -1.1053 0.0000   -1.1894 1.3501 0.0000
C5 -0.0640 1.3819 1.2665   1.3832 0.0199 1.2665
C6 -0.0640 1.3819 -1.2665   1.3832 0.0199 -1.2665
H7 -0.6507 -2.8586 0.0000   -2.8139 -0.8229 0.0000
H8 -2.0236 -1.6253 0.0000   -1.4995 -2.1185 0.0000
H9 -1.6115 0.6223 0.0000   0.7189 -1.5708 0.0000
H10 1.6158 -2.1792 0.0000   -2.2732 1.4806 0.0000
H11 1.9140 -0.6775 -0.8783   -0.7924 1.8694 -0.8783
H12 1.9140 -0.6775 0.8783   -0.7924 1.8694 0.8783
H13 -0.4941 2.3876 1.2902   2.4132 -0.3484 1.2902
H14 -0.3829 0.8593 2.1722   0.8809 -0.3301 2.1722
H15 1.0234 1.4933 1.3070   1.4284 1.1121 1.3070
H16 -0.4941 2.3876 -1.2902   2.4132 -0.3484 -1.2902
H17 -0.3829 0.8593 -2.1722   0.8809 -0.3301 -2.1722
H18 1.0234 1.4933 -1.3070   1.4284 1.1121 -1.3070
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3338 2.4866 2.4779 3.5525 3.5525 1.0863 1.0862 2.5249 2.5956 3.2083 3.2083 4.4207 3.4928 4.0703 4.4207 3.4928 4.0703
C2 1.3338 1.5227 1.5105 2.5421 2.5421 2.1192 2.1177 2.1169 2.1594 2.1691 2.1691 3.4861 2.7655 2.8727 3.4861 2.7655 2.8727
C3 2.4866 1.5227 2.6004 1.5395 1.5395 3.4932 2.7148 1.0963 3.5276 2.8961 2.8961 2.1788 2.1881 2.1949 2.1788 2.1881 2.1949
C4 2.4779 1.5105 2.6004 3.1610 3.1610 2.7131 3.4824 3.4890 1.0916 1.0949 1.0949 4.1866 3.4391 2.9356 4.1866 3.4391 2.9356
C5 3.5525 2.5421 1.5395 3.1610 2.5330 4.4643 3.8062 2.1391 4.1361 3.5713 2.8818 1.0940 1.0932 1.0938 2.7808 3.4928 2.7960
C6 3.5525 2.5421 1.5395 3.1610 2.5330 4.4643 3.8062 2.1391 4.1361 2.8818 3.5713 2.7808 3.4928 2.7960 1.0940 1.0932 1.0938
H7 1.0863 2.1192 3.4932 2.7131 4.4643 4.4643 1.8455 3.6111 2.3662 3.4795 3.4795 5.4048 4.3143 4.8425 5.4048 4.3143 4.8425
H8 1.0862 2.1177 2.7148 3.4824 3.8062 3.8062 1.8455 2.2850 3.6813 4.1442 4.1442 4.4841 3.6856 4.5517 4.4841 3.6856 4.5517
H9 2.5249 2.1169 1.0963 3.4890 2.1391 2.1391 3.6111 2.2850 4.2736 3.8588 3.8588 2.4555 2.5068 3.0675 2.4555 2.5068 3.0675
H10 2.5956 2.1594 3.5276 1.0916 4.1361 4.1361 2.3662 3.6813 4.2736 1.7650 1.7650 5.1934 4.2362 3.9428 5.1934 4.2362 3.9428
H11 3.2083 2.1691 2.8961 1.0949 3.5713 2.8818 3.4795 4.1442 3.8588 1.7650 1.7566 4.4605 4.1162 3.2064 3.9196 3.0515 2.3852
H12 3.2083 2.1691 2.8961 1.0949 2.8818 3.5713 3.4795 4.1442 3.8588 1.7650 1.7566 3.9196 3.0515 2.3852 4.4605 4.1162 3.2064
H13 4.4207 3.4861 2.1788 4.1866 1.0940 2.7808 5.4048 4.4841 2.4555 5.1934 4.4605 3.9196 1.7681 1.7615 2.5803 3.7863 3.1381
H14 3.4928 2.7655 2.1881 3.4391 1.0932 3.4928 4.3143 3.6856 2.5068 4.2362 4.1162 3.0515 1.7681 1.7686 3.7863 4.3444 3.8058
H15 4.0703 2.8727 2.1949 2.9356 1.0938 2.7960 4.8425 4.5517 3.0675 3.9428 3.2064 2.3852 1.7615 1.7686 3.1381 3.8058 2.6140
H16 4.4207 3.4861 2.1788 4.1866 2.7808 1.0940 5.4048 4.4841 2.4555 5.1934 3.9196 4.4605 2.5803 3.7863 3.1381 1.7681 1.7615
H17 3.4928 2.7655 2.1881 3.4391 3.4928 1.0932 4.3143 3.6856 2.5068 4.2362 3.0515 4.1162 3.7863 4.3444 3.8058 1.7681 1.7686
H18 4.0703 2.8727 2.1949 2.9356 2.7960 1.0938 4.8425 4.5517 3.0675 3.9428 2.3852 3.2064 3.1381 3.8058 2.6140 1.7615 1.7686
Maximum atom distance is 5.4048Å between atoms H7 and H13.
picture of 2,3-dimethylbut-1-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.897 C1 C2 C4 121.065
C2 C3 C5 112.233 C2 C3 C6 112.233
C3 C2 C4 118.037 C5 C3 C6 110.708
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.915 C2 C1 H8 121.774
C2 C3 H9 106.730 C2 C4 H10 111.146
C2 C4 H11 111.732 C2 C4 H12 111.732
C3 C5 H13 110.509 C3 C5 H14 111.297
C3 C5 H15 111.805 C3 C6 H16 110.509
C3 C6 H17 111.297 C3 C6 H18 111.805
C5 C3 H9 107.303 C6 C3 H9 107.303
H7 C1 H8 116.311 H10 C4 H11 107.654
H10 C4 H12 107.654 H11 C4 H12 106.682
H13 C5 H14 107.870 H13 C5 H15 107.241
H14 C5 H15 107.937 H16 C6 H17 107.870
H16 C6 H18 107.241 H17 C6 H18 107.937

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