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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

mPW1PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9485 -1.8103 0.0000   -1.7511 -1.0539 0.0000
C2 -0.0638 -0.8162 0.0000   -0.8110 -0.1119 0.0000
C3 -0.5167 0.6285 0.0000   0.6580 -0.4787 0.0000
C4 1.4135 -1.0925 0.0000   -1.1742 1.3465 0.0000
C5 -0.0638 1.3728 1.2600   1.3742 0.0175 1.2600
C6 -0.0638 1.3728 -1.2600   1.3742 0.0175 -1.2600
H7 -0.6385 -2.8501 0.0000   -2.8074 -0.8058 0.0000
H8 -2.0171 -1.6216 0.0000   -1.4995 -2.1094 0.0000
H9 -1.6128 0.6145 0.0000   0.7087 -1.5736 0.0000
H10 1.6108 -2.1659 0.0000   -2.2573 1.4800 0.0000
H11 1.9047 -0.6607 -0.8780   -0.7721 1.8623 -0.8780
H12 1.9047 -0.6607 0.8780   -0.7721 1.8623 0.8780
H13 -0.4881 2.3805 1.2818   2.4052 -0.3466 1.2818
H14 -0.3832 0.8498 2.1649   0.8710 -0.3323 2.1649
H15 1.0247 1.4767 1.2953   1.4135 1.1102 1.2953
H16 -0.4881 2.3805 -1.2818   2.4052 -0.3466 -1.2818
H17 -0.3832 0.8498 -2.1649   0.8710 -0.3323 -2.1649
H18 1.0247 1.4767 -1.2953   1.4135 1.1102 -1.2953
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3308 2.4767 2.4687 3.5359 3.5359 1.0851 1.0851 2.5141 2.5839 3.1990 3.1990 4.4066 3.4760 4.0467 4.4066 3.4760 4.0467
C2 1.3308 1.5141 1.5029 2.5257 2.5257 2.1136 2.1128 2.1086 2.1508 2.1610 2.1610 3.4702 2.7504 2.8495 3.4702 2.7504 2.8495
C3 2.4767 1.5141 2.5861 1.5319 1.5319 3.4808 2.7044 1.0961 3.5122 2.8803 2.8803 2.1710 2.1803 2.1848 2.1710 2.1803 2.1848
C4 2.4687 1.5029 2.5861 3.1381 3.1381 2.7018 3.4712 3.4745 1.0913 1.0949 1.0949 4.1619 3.4187 2.9034 4.1619 3.4187 2.9034
C5 3.5359 2.5257 1.5319 3.1381 2.5200 4.4442 3.7907 2.1359 4.1127 3.5470 2.8558 1.0937 1.0929 1.0940 2.7670 3.4793 2.7794
C6 3.5359 2.5257 1.5319 3.1381 2.5200 4.4442 3.7907 2.1359 4.1127 2.8558 3.5470 2.7670 3.4793 2.7794 1.0937 1.0929 1.0940
H7 1.0851 2.1136 3.4808 2.7018 4.4442 4.4442 1.8466 3.5990 2.3511 3.4688 3.4688 5.3875 4.2944 4.8130 5.3875 4.2944 4.8130
H8 1.0851 2.1128 2.7044 3.4712 3.7907 3.7907 1.8466 2.2723 3.6685 4.1322 4.1322 4.4719 3.6694 4.5309 4.4719 3.6694 4.5309
H9 2.5141 2.1086 1.0961 3.4745 2.1359 2.1359 3.5990 2.2723 4.2570 3.8431 3.8431 2.4549 2.5008 3.0622 2.4549 2.5008 3.0622
H10 2.5839 2.1508 3.5122 1.0913 4.1127 4.1127 2.3511 3.6685 4.2570 1.7672 1.7672 5.1690 4.2140 3.9102 5.1690 4.2140 3.9102
H11 3.1990 2.1610 2.8803 1.0949 3.5470 2.8558 3.4688 4.1322 3.8431 1.7672 1.7561 4.4316 4.0958 3.1727 3.8907 3.0285 2.3488
H12 3.1990 2.1610 2.8803 1.0949 2.8558 3.5470 3.4688 4.1322 3.8431 1.7672 1.7561 3.8907 3.0285 2.3488 4.4316 4.0958 3.1727
H13 4.4066 3.4702 2.1710 4.1619 1.0937 2.7670 5.3875 4.4719 2.4549 5.1690 4.4316 3.8907 1.7703 1.7623 2.5636 3.7728 3.1220
H14 3.4760 2.7504 2.1803 3.4187 1.0929 3.4793 4.2944 3.6694 2.5008 4.2140 4.0958 3.0285 1.7703 1.7695 3.7728 4.3298 3.7879
H15 4.0467 2.8495 2.1848 2.9034 1.0940 2.7794 4.8130 4.5309 3.0622 3.9102 3.1727 2.3488 1.7623 1.7695 3.1220 3.7879 2.5907
H16 4.4066 3.4702 2.1710 4.1619 2.7670 1.0937 5.3875 4.4719 2.4549 5.1690 3.8907 4.4316 2.5636 3.7728 3.1220 1.7703 1.7623
H17 3.4760 2.7504 2.1803 3.4187 3.4793 1.0929 4.2944 3.6694 2.5008 4.2140 3.0285 4.0958 3.7728 4.3298 3.7879 1.7703 1.7695
H18 4.0467 2.8495 2.1848 2.9034 2.7794 1.0940 4.8130 4.5309 3.0622 3.9102 2.3488 3.1727 3.1220 3.7879 2.5907 1.7623 1.7695
Maximum atom distance is 5.3875Å 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 120.922 C1 C2 C4 121.074
C2 C3 C5 112.032 C2 C3 C6 112.032
C3 C2 C4 118.004 C5 C3 C6 110.673
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.727 C2 C1 H8 121.653
C2 C3 H9 106.676 C2 C4 H10 111.011
C2 C4 H11 111.621 C2 C4 H12 111.621
C3 C5 H13 110.446 C3 C5 H14 111.231
C3 C5 H15 111.524 C3 C6 H16 110.446
C3 C6 H17 111.231 C3 C6 H18 111.524
C5 C3 H9 107.570 C6 C3 H9 107.570
H7 C1 H8 116.620 H10 C4 H11 107.869
H10 C4 H12 107.869 H11 C4 H12 106.636
H13 C5 H14 108.123 H13 C5 H15 107.331
H14 C5 H15 108.030 H16 C6 H17 108.123
H16 C6 H18 107.331 H17 C6 H18 108.030

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