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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9464 -1.7997 0.0000   -1.7339 -1.0623 0.0000
C2 -0.0642 -0.8199 0.0000   -0.8139 -0.1178 0.0000
C3 -0.5128 0.6305 0.0000   0.6628 -0.4704 0.0000
C4 1.4149 -1.1091 0.0000   -1.1994 1.3392 0.0000
C5 -0.0642 1.3768 1.2608   1.3781 0.0261 1.2608
C6 -0.0642 1.3768 -1.2608   1.3781 0.0261 -1.2608
H7 -0.6456 -2.8311 0.0000   -2.7827 -0.8297 0.0000
H8 -2.0035 -1.6075 0.0000   -1.4729 -2.1045 0.0000
H9 -1.5966 0.6187 0.0000   0.7219 -1.5527 0.0000
H10 1.5980 -2.1746 0.0000   -2.2746 1.4521 0.0000
H11 1.8991 -0.6858 -0.8725   -0.8087 1.8501 -0.8725
H12 1.8991 -0.6858 0.8725   -0.8087 1.8501 0.8725
H13 -0.4943 2.3718 1.2791   2.3990 -0.3379 1.2791
H14 -0.3827 0.8572 2.1566   0.8804 -0.3257 2.1566
H15 1.0131 1.4877 1.3006   1.4182 1.1083 1.3006
H16 -0.4943 2.3718 -1.2791   2.3990 -0.3379 -1.2791
H17 -0.3827 0.8572 -2.1566   0.8804 -0.3257 -2.1566
H18 1.0131 1.4877 -1.3006   1.4182 1.1083 -1.3006
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3184 2.4686 2.4602 3.5296 3.5296 1.0743 1.0744 2.5042 2.5719 3.1779 3.1779 4.3865 3.4681 4.0421 4.3865 3.4681 4.0421
C2 1.3184 1.5182 1.5071 2.5329 2.5329 2.0935 2.0931 2.1018 2.1443 2.1527 2.1527 3.4652 2.7505 2.8596 3.4652 2.7505 2.8596
C3 2.4686 1.5182 2.5966 1.5323 1.5323 3.4642 2.6891 1.0839 3.5106 2.8829 2.8829 2.1606 2.1724 2.1805 2.1606 2.1724 2.1805
C4 2.4602 1.5071 2.5966 3.1555 3.1555 2.6853 3.4545 3.4719 1.0811 1.0839 1.0839 4.1710 3.4276 2.9320 4.1710 3.4276 2.9320
C5 3.5296 2.5329 1.5323 3.1555 2.5217 4.4310 3.7758 2.1243 4.1189 3.5581 2.8740 1.0840 1.0834 1.0837 2.7615 3.4714 2.7810
C6 3.5296 2.5329 1.5323 3.1555 2.5217 4.4310 3.7758 2.1243 4.1189 2.8740 3.5581 2.7615 3.4714 2.7810 1.0840 1.0834 1.0837
H7 1.0743 2.0935 3.4642 2.6853 4.4310 4.4310 1.8278 3.5784 2.3377 3.4408 3.4408 5.3599 4.2806 4.8057 5.3599 4.2806 4.8057
H8 1.0744 2.0931 2.6891 3.4545 3.7758 3.7758 1.8278 2.2631 3.6458 4.1038 4.1038 4.4439 3.6542 4.5135 4.4439 3.6542 4.5135
H9 2.5042 2.1018 1.0839 3.4719 2.1243 2.1243 3.5784 2.2631 4.2436 3.8318 3.8318 2.4340 2.4862 3.0426 2.4340 2.4862 3.0426
H10 2.5719 2.1443 3.5106 1.0811 4.1189 4.1189 2.3377 3.6458 4.2436 1.7517 1.7517 5.1656 4.2150 3.9302 5.1656 4.2150 3.9302
H11 3.1779 2.1527 2.8829 1.0839 3.5581 2.8740 3.4408 4.1038 3.8318 1.7517 1.7450 4.4392 4.0942 3.1986 3.9041 3.0392 2.3859
H12 3.1779 2.1527 2.8829 1.0839 2.8740 3.5581 3.4408 4.1038 3.8318 1.7517 1.7450 3.9041 3.0392 2.3859 4.4392 4.0942 3.1986
H13 4.3865 3.4652 2.1606 4.1710 1.0840 2.7615 5.3599 4.4439 2.4340 5.1656 4.4392 3.9041 1.7539 1.7476 2.5582 3.7564 3.1158
H14 3.4681 2.7505 2.1724 3.4276 1.0834 3.4714 4.2806 3.6542 2.4862 4.2150 4.0942 3.0392 1.7539 1.7546 3.7564 4.3132 3.7812
H15 4.0421 2.8596 2.1805 2.9320 1.0837 2.7810 4.8057 4.5135 3.0426 3.9302 3.1986 2.3859 1.7476 1.7546 3.1158 3.7812 2.6011
H16 4.3865 3.4652 2.1606 4.1710 2.7615 1.0840 5.3599 4.4439 2.4340 5.1656 3.9041 4.4392 2.5582 3.7564 3.1158 1.7539 1.7476
H17 3.4681 2.7505 2.1724 3.4276 3.4714 1.0834 4.2806 3.6542 2.4862 4.2150 3.0392 4.0942 3.7564 4.3132 3.7812 1.7539 1.7546
H18 4.0421 2.8596 2.1805 2.9320 2.7810 1.0837 4.8057 4.5135 3.0426 3.9302 2.3859 3.1986 3.1158 3.7812 2.6011 1.7476 1.7546
Maximum atom distance is 5.3599Å 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 120.817 C1 C2 C4 120.937
C2 C3 C5 112.261 C2 C3 C6 112.261
C3 C2 C4 118.246 C5 C3 C6 110.745
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.741 C2 C1 H8 121.695
C2 C3 H9 106.555 C2 C4 H10 110.814
C2 C4 H11 111.315 C2 C4 H12 111.315
C3 C5 H13 110.165 C3 C5 H14 111.144
C3 C5 H15 111.776 C3 C6 H16 110.165
C3 C6 H17 111.144 C3 C6 H18 111.776
C5 C3 H9 107.340 C6 C3 H9 107.340
H7 C1 H8 116.565 H10 C4 H11 108.013
H10 C4 H12 108.013 H11 C4 H12 107.205
H13 C5 H14 108.038 H13 C5 H15 107.448
H14 C5 H15 108.117 H16 C6 H17 108.038
H16 C6 H18 107.448 H17 C6 H18 108.117

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