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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

mPW1PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9501 -1.8097 0.0000   -1.7510 -1.0543 0.0000
C2 -0.0632 -0.8164 0.0000   -0.8113 -0.1109 0.0000
C3 -0.5159 0.6289 0.0000   0.6580 -0.4782 0.0000
C4 1.4136 -1.0918 0.0000   -1.1727 1.3473 0.0000
C5 -0.0632 1.3719 1.2600   1.3733 0.0172 1.2600
C6 -0.0632 1.3719 -1.2600   1.3733 0.0172 -1.2600
H7 -0.6403 -2.8492 0.0000   -2.8069 -0.8058 0.0000
H8 -2.0174 -1.6158 0.0000   -1.4950 -2.1084 0.0000
H9 -1.6111 0.6137 0.0000   0.7069 -1.5724 0.0000
H10 1.6108 -2.1642 0.0000   -2.2547 1.4815 0.0000
H11 1.9017 -0.6597 -0.8784   -0.7698 1.8599 -0.8784
H12 1.9017 -0.6597 0.8784   -0.7698 1.8599 0.8784
H13 -0.4889 2.3783 1.2830   2.4028 -0.3489 1.2830
H14 -0.3824 0.8481 2.1635   0.8690 -0.3321 2.1635
H15 1.0244 1.4767 1.2949   1.4142 1.1090 1.2949
H16 -0.4889 2.3783 -1.2830   2.4028 -0.3489 -1.2830
H17 -0.3824 0.8481 -2.1635   0.8690 -0.3321 -2.1635
H18 1.0244 1.4767 -1.2949   1.4142 1.1090 -1.2949
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3316 2.4770 2.4703 3.5351 3.5351 1.0847 1.0848 2.5119 2.5853 3.1980 3.1980 4.4043 3.4738 4.0467 4.4043 3.4738 4.0467
C2 1.3316 1.5145 1.5023 2.5252 2.5252 2.1131 2.1113 2.1074 2.1492 2.1581 2.1581 3.4689 2.7483 2.8492 3.4689 2.7483 2.8492
C3 2.4770 1.5145 2.5853 1.5312 1.5312 3.4804 2.7006 1.0953 3.5106 2.8769 2.8769 2.1696 2.1787 2.1835 2.1696 2.1787 2.1835
C4 2.4703 1.5023 2.5853 3.1367 3.1367 2.7031 3.4708 3.4724 1.0903 1.0939 1.0939 4.1602 3.4161 2.9027 4.1602 3.4161 2.9027
C5 3.5351 2.5252 1.5312 3.1367 2.5200 4.4428 3.7859 2.1350 4.1103 3.5442 2.8520 1.0929 1.0921 1.0932 2.7678 3.4781 2.7787
C6 3.5351 2.5252 1.5312 3.1367 2.5200 4.4428 3.7859 2.1350 4.1103 2.8520 3.5442 2.7678 3.4781 2.7787 1.0929 1.0921 1.0932
H7 1.0847 2.1131 3.4804 2.7031 4.4428 4.4428 1.8487 3.5965 2.3530 3.4681 3.4681 5.3848 4.2916 4.8126 5.3848 4.2916 4.8126
H8 1.0848 2.1113 2.7006 3.4708 3.7859 3.7859 1.8487 2.2662 3.6694 4.1286 4.1286 4.4648 3.6640 4.5269 4.4648 3.6640 4.5269
H9 2.5119 2.1074 1.0953 3.4724 2.1350 2.1350 3.5965 2.2662 4.2541 3.8384 3.8384 2.4534 2.4991 3.0606 2.4534 2.4991 3.0606
H10 2.5853 2.1492 3.5106 1.0903 4.1103 4.1103 2.3530 3.6694 4.2541 1.7663 1.7663 5.1661 4.2104 3.9085 5.1661 4.2104 3.9085
H11 3.1980 2.1581 2.8769 1.0939 3.5442 2.8520 3.4681 4.1286 3.8384 1.7663 1.7569 4.4290 4.0919 3.1713 3.8869 3.0236 2.3467
H12 3.1980 2.1581 2.8769 1.0939 2.8520 3.5442 3.4681 4.1286 3.8384 1.7663 1.7569 3.8869 3.0236 2.3467 4.4290 4.0919 3.1713
H13 4.4043 3.4689 2.1696 4.1602 1.0929 2.7678 5.3848 4.4648 2.4534 5.1661 4.4290 3.8869 1.7687 1.7615 2.5660 3.7725 3.1222
H14 3.4738 2.7483 2.1787 3.4161 1.0921 3.4781 4.2916 3.6640 2.4991 4.2104 4.0919 3.0236 1.7687 1.7688 3.7725 4.3271 3.7861
H15 4.0467 2.8492 2.1835 2.9027 1.0932 2.7787 4.8126 4.5269 3.0606 3.9085 3.1713 2.3467 1.7615 1.7688 3.1222 3.7861 2.5898
H16 4.4043 3.4689 2.1696 4.1602 2.7678 1.0929 5.3848 4.4648 2.4534 5.1661 3.8869 4.4290 2.5660 3.7725 3.1222 1.7687 1.7615
H17 3.4738 2.7483 2.1787 3.4161 3.4781 1.0921 4.2916 3.6640 2.4991 4.2104 3.0236 4.0919 3.7725 4.3271 3.7861 1.7687 1.7688
H18 4.0467 2.8492 2.1835 2.9027 2.7787 1.0932 4.8126 4.5269 3.0606 3.9085 2.3467 3.1713 3.1222 3.7861 2.5898 1.7615 1.7688
Maximum atom distance is 5.3848Å 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 120.850 C1 C2 C4 121.196
C2 C3 C5 112.008 C2 C3 C6 112.008
C3 C2 C4 117.954 C5 C3 C6 110.748
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.645 C2 C1 H8 121.461
C2 C3 H9 106.596 C2 C4 H10 110.983
C2 C4 H11 111.482 C2 C4 H12 111.482
C3 C5 H13 110.426 C3 C5 H14 111.201
C3 C5 H15 111.522 C3 C6 H16 110.426
C3 C6 H17 111.201 C3 C6 H18 111.522
C5 C3 H9 107.597 C6 C3 H9 107.597
H7 C1 H8 116.894 H10 C4 H11 107.930
H10 C4 H12 107.930 H11 C4 H12 106.837
H13 C5 H14 108.087 H13 C5 H15 107.374
H14 C5 H15 108.078 H16 C6 H17 108.087
H16 C6 H18 107.374 H17 C6 H18 108.078

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