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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

BLYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9595 -1.8283 0.0000   -1.7671 -1.0682 0.0000
C2 -0.0645 -0.8265 0.0000   -0.8211 -0.1143 0.0000
C3 -0.5195 0.6351 0.0000   0.6653 -0.4802 0.0000
C4 1.4281 -1.1117 0.0000   -1.1959 1.3584 0.0000
C5 -0.0645 1.3913 1.2770   1.3927 0.0196 1.2770
C6 -0.0645 1.3913 -1.2770   1.3927 0.0196 -1.2770
H7 -0.6515 -2.8766 0.0000   -2.8320 -0.8240 0.0000
H8 -2.0357 -1.6398 0.0000   -1.5139 -2.1309 0.0000
H9 -1.6236 0.6244 0.0000   0.7213 -1.5830 0.0000
H10 1.6237 -2.1939 0.0000   -2.2879 1.4883 0.0000
H11 1.9280 -0.6790 -0.8835   -0.7941 1.8835 -0.8835
H12 1.9280 -0.6790 0.8835   -0.7941 1.8835 0.8835
H13 -0.4881 2.4085 1.2934   2.4335 -0.3418 1.2934
H14 -0.3950 0.8690 2.1883   0.8912 -0.3418 2.1883
H15 1.0320 1.4910 1.3213   1.4260 1.1202 1.3213
H16 -0.4881 2.4085 -1.2934   2.4335 -0.3418 -1.2934
H17 -0.3950 0.8690 -2.1883   0.8912 -0.3418 -2.1883
H18 1.0320 1.4910 -1.3213   1.4260 1.1202 -1.3213
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3434 2.5024 2.4929 3.5774 3.5774 1.0926 1.0925 2.5410 2.6089 3.2310 3.2310 4.4548 3.5189 4.0902 4.4548 3.5189 4.0902
C2 1.3434 1.5308 1.5196 2.5592 2.5592 2.1325 2.1324 2.1298 2.1725 2.1845 2.1845 3.5096 2.7879 2.8842 3.5096 2.7879 2.8842
C3 2.5024 1.5308 2.6162 1.5523 1.5523 3.5142 2.7338 1.1042 3.5491 2.9151 2.9151 2.1951 2.2042 2.2103 2.1951 2.2042 2.2103
C4 2.4929 1.5196 2.6162 3.1818 3.1818 2.7276 3.5038 3.5110 1.0997 1.1035 1.1035 4.2114 3.4692 2.9456 4.2114 3.4692 2.9456
C5 3.5774 2.5592 1.5523 3.1818 2.5540 4.4933 3.8345 2.1563 4.1634 3.5950 2.9002 1.1019 1.1011 1.1019 2.7966 3.5200 2.8219
C6 3.5774 2.5592 1.5523 3.1818 2.5540 4.4933 3.8345 2.1563 4.1634 2.9002 3.5950 2.7966 3.5200 2.8219 1.1019 1.1011 1.1019
H7 1.0926 2.1325 3.5142 2.7276 4.4933 4.4933 1.8562 3.6335 2.3754 3.5020 3.5020 5.4434 4.3455 4.8637 5.4434 4.3455 4.8637
H8 1.0925 2.1324 2.7338 3.5038 3.8345 3.8345 1.8562 2.3014 3.7010 4.1730 4.1730 4.5228 3.7113 4.5780 4.5228 3.7113 4.5780
H9 2.5410 2.1298 1.1042 3.5110 2.1563 2.1563 3.6335 2.3014 4.2997 3.8850 3.8850 2.4789 2.5215 3.0902 2.4789 2.5215 3.0902
H10 2.6089 2.1725 3.5491 1.0997 4.1634 4.1634 2.3754 3.7010 4.2997 1.7799 1.7799 5.2262 4.2713 3.9590 5.2262 4.2713 3.9590
H11 3.2310 2.1845 2.9151 1.1035 3.5950 2.9002 3.5020 4.1730 3.8850 1.7799 1.7669 4.4842 4.1506 3.2206 3.9418 3.0814 2.3881
H12 3.2310 2.1845 2.9151 1.1035 2.9002 3.5950 3.5020 4.1730 3.8850 1.7799 1.7669 3.9418 3.0814 2.3881 4.4842 4.1506 3.2206
H13 4.4548 3.5096 2.1951 4.2114 1.1019 2.7966 5.4434 4.5228 2.4789 5.2262 4.4842 3.9418 1.7831 1.7757 2.5868 3.8080 3.1605
H14 3.5189 2.7879 2.2042 3.4692 1.1011 3.5200 4.3455 3.7113 2.5215 4.2713 4.1506 3.0814 1.7831 1.7819 3.8080 4.3765 3.8393
H15 4.0902 2.8842 2.2103 2.9456 1.1019 2.8219 4.8637 4.5780 3.0902 3.9590 3.2206 2.3881 1.7757 1.7819 3.1605 3.8393 2.6425
H16 4.4548 3.5096 2.1951 4.2114 2.7966 1.1019 5.4434 4.5228 2.4789 5.2262 3.9418 4.4842 2.5868 3.8080 3.1605 1.7831 1.7757
H17 3.5189 2.7879 2.2042 3.4692 3.5200 1.1011 4.3455 3.7113 2.5215 4.2713 3.0814 4.1506 3.8080 4.3765 3.8393 1.7831 1.7819
H18 4.0902 2.8842 2.2103 2.9456 2.8219 1.1019 4.8637 4.5780 3.0902 3.9590 2.3881 3.2206 3.1605 3.8393 2.6425 1.7757 1.7819
Maximum atom distance is 5.4434Å 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 120.929 C1 C2 C4 120.960
C2 C3 C5 112.209 C2 C3 C6 112.209
C3 C2 C4 118.111 C5 C3 C6 110.705
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.847 C2 C1 H8 121.842
C2 C3 H9 106.738 C2 C4 H10 111.062
C2 C4 H11 111.799 C2 C4 H12 111.799
C3 C5 H13 110.439 C3 C5 H14 111.207
C3 C5 H15 111.641 C3 C6 H16 110.439
C3 C6 H17 111.207 C3 C6 H18 111.641
C5 C3 H9 107.327 C6 C3 H9 107.327
H7 C1 H8 116.311 H10 C4 H11 107.779
H10 C4 H12 107.779 H11 C4 H12 106.379
H13 C5 H14 108.071 H13 C5 H15 107.361
H14 C5 H15 107.961 H16 C6 H17 108.071
H16 C6 H18 107.361 H17 C6 H18 107.961

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