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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

MP2/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.7581 -1.0630 0.0000   -0.1410 -2.0496 0.0000
C2 -0.4752 -0.6635 0.0000   -0.3726 -0.7261 0.0000
C3 -0.1228 0.8092 0.0000   0.7757 0.2609 0.0000
C4 0.6562 -1.6613 0.0000   -1.7775 -0.1764 0.0000
C5 0.6562 1.2055 1.2611   0.7718 1.1349 1.2611
C6 0.6562 1.2055 -1.2611   0.7718 1.1349 -1.2611
H7 -2.0238 -2.1163 0.0000   -0.9562 -2.7677 0.0000
H8 -2.5696 -0.3408 0.0000   0.8723 -2.4409 0.0000
H9 -1.0694 1.3653 0.0000   1.7033 -0.3264 0.0000
H10 0.2689 -2.6835 0.0000   -2.5093 -0.9884 0.0000
H11 1.2937 -1.5385 -0.8820   -1.9599 0.4467 -0.8820
H12 1.2937 -1.5385 0.8820   -1.9599 0.4467 0.8820
H13 0.8066 2.2899 1.2907   1.6673 1.7648 1.2907
H14 0.1158 0.9065 2.1645   0.7532 0.5177 2.1645
H15 1.6434 0.7326 1.2777   -0.1003 1.7965 1.2777
H16 0.8066 2.2899 -1.2907   1.6673 1.7648 -1.2907
H17 0.1158 0.9065 -2.1645   0.7532 0.5177 -2.1645
H18 1.6434 0.7326 -1.2777   -0.1003 1.7965 -1.2777
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3436 2.4857 2.4873 3.5447 3.5447 1.0864 1.0863 2.5241 2.5952 3.2121 3.2121 4.4142 3.4750 4.0530 4.4142 3.4750 4.0530
C2 1.3436 1.5142 1.5086 2.5226 2.5226 2.1234 2.1191 2.1140 2.1528 2.1617 2.1617 3.4687 2.7385 2.8408 3.4687 2.7385 2.8408
C3 2.4857 1.5142 2.5904 1.5344 1.5344 3.4888 2.7036 1.0979 3.5146 2.8803 2.8803 2.1731 2.1798 2.1813 2.1731 2.1798 2.1813
C4 2.4873 1.5086 2.5904 3.1319 3.1319 2.7183 3.4856 3.4840 1.0931 1.0952 1.0952 4.1594 3.4016 2.8875 4.1594 3.4016 2.8875
C5 3.5447 2.5226 1.5344 3.1319 2.5221 4.4505 3.7931 2.1433 4.1067 3.5396 2.8425 1.0952 1.0944 1.0948 2.7767 3.4808 2.7647
C6 3.5447 2.5226 1.5344 3.1319 2.5221 4.4505 3.7931 2.1433 4.1067 2.8425 3.5396 2.7767 3.4808 2.7647 1.0952 1.0944 1.0948
H7 1.0864 2.1234 3.4888 2.7183 4.4505 4.4505 1.8575 3.6101 2.3618 3.4810 3.4810 5.3937 4.2896 4.8163 5.3937 4.2896 4.8163
H8 1.0863 2.1191 2.7036 3.4856 3.7931 3.7931 1.8575 2.2719 3.6805 4.1398 4.1398 4.4706 3.6678 4.5315 4.4706 3.6678 4.5315
H9 2.5241 2.1140 1.0979 3.4840 2.1433 2.1433 3.6101 2.2719 4.2643 3.8464 3.8464 2.4577 2.5101 3.0647 2.4577 2.5101 3.0647
H10 2.5952 2.1528 3.5146 1.0931 4.1067 4.1067 2.3618 3.6805 4.2643 1.7718 1.7718 5.1663 4.1949 3.8976 5.1663 4.1949 3.8976
H11 3.2121 2.1617 2.8803 1.0952 3.5396 2.8425 3.4810 4.1398 3.8464 1.7718 1.7640 4.4288 4.0801 3.1535 3.8808 3.0018 2.3316
H12 3.2121 2.1617 2.8803 1.0952 2.8425 3.5396 3.4810 4.1398 3.8464 1.7718 1.7640 3.8808 3.0018 2.3316 4.4288 4.0801 3.1535
H13 4.4142 3.4687 2.1731 4.1594 1.0952 2.7767 5.3937 4.4706 2.4577 5.1663 4.4288 3.8808 1.7761 1.7680 2.5815 3.7855 3.1181
H14 3.4750 2.7385 2.1798 3.4016 1.0944 3.4808 4.2896 3.6678 2.5101 4.1949 4.0801 3.0018 1.7761 1.7749 3.7855 4.3290 3.7700
H15 4.0530 2.8408 2.1813 2.8875 1.0948 2.7647 4.8163 4.5315 3.0647 3.8976 3.1535 2.3316 1.7680 1.7749 3.1181 3.7700 2.5555
H16 4.4142 3.4687 2.1731 4.1594 2.7767 1.0952 5.3937 4.4706 2.4577 5.1663 3.8808 4.4288 2.5815 3.7855 3.1181 1.7761 1.7680
H17 3.4750 2.7385 2.1798 3.4016 3.4808 1.0944 4.2896 3.6678 2.5101 4.1949 3.0018 4.0801 3.7855 4.3290 3.7700 1.7761 1.7749
H18 4.0530 2.8408 2.1813 2.8875 2.7647 1.0948 4.8163 4.5315 3.0647 3.8976 2.3316 3.1535 3.1181 3.7700 2.5555 1.7680 1.7749
Maximum atom distance is 5.3937Å 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 120.754 C1 C2 C4 121.293
C2 C3 C5 111.677 C2 C3 C6 111.677
C3 C2 C4 117.953 C5 C3 C6 110.547
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.451 C2 C1 H8 121.040
C2 C3 H9 106.980 C2 C4 H10 110.661
C2 C4 H11 111.248 C2 C4 H12 111.248
C3 C5 H13 110.352 C3 C5 H14 110.930
C3 C5 H15 111.025 C3 C6 H16 110.352
C3 C6 H17 110.930 C3 C6 H18 111.025
C5 C3 H9 107.872 C6 C3 H9 107.872
H7 C1 H8 117.508 H10 C4 H11 108.126
H10 C4 H12 108.126 H11 C4 H12 107.285
H13 C5 H14 108.417 H13 C5 H15 107.665
H14 C5 H15 108.343 H16 C6 H17 108.417
H16 C6 H18 107.665 H17 C6 H18 108.343

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