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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/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9660 -1.8352 0.0000   -1.7742 -1.0739 0.0000
C2 -0.0631 -0.8253 0.0000   -0.8200 -0.1124 0.0000
C3 -0.5253 0.6381 0.0000   0.6684 -0.4863 0.0000
C4 1.4369 -1.1131 0.0000   -1.1971 1.3678 0.0000
C5 -0.0631 1.3935 1.2734   1.3947 0.0203 1.2734
C6 -0.0631 1.3935 -1.2734   1.3947 0.0203 -1.2734
H7 -0.6610 -2.8720 0.0000   -2.8273 -0.8315 0.0000
H8 -2.0299 -1.6428 0.0000   -1.5185 -2.1244 0.0000
H9 -1.6147 0.6290 0.0000   0.7244 -1.5742 0.0000
H10 1.6245 -2.1846 0.0000   -2.2778 1.4910 0.0000
H11 1.9231 -0.6879 -0.8787   -0.8016 1.8785 -0.8787
H12 1.9231 -0.6879 0.8787   -0.8016 1.8785 0.8787
H13 -0.4912 2.3969 1.2917   2.4219 -0.3470 1.2917
H14 -0.3814 0.8731 2.1769   0.8943 -0.3286 2.1769
H15 1.0216 1.4990 1.3068   1.4353 1.1094 1.3068
H16 -0.4912 2.3969 -1.2917   2.4219 -0.3470 -1.2917
H17 -0.3814 0.8731 -2.1769   0.8943 -0.3286 -2.1769
H18 1.0216 1.4990 -1.3068   1.4353 1.1094 -1.3068
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3546 2.5123 2.5090 3.5862 3.5862 1.0807 1.0812 2.5482 2.6139 3.2303 3.2303 4.4502 3.5235 4.0958 4.4502 3.5235 4.0958
C2 1.3546 1.5347 1.5274 2.5582 2.5582 2.1322 2.1298 2.1266 2.1670 2.1763 2.1763 3.4977 2.7793 2.8787 3.4977 2.7793 2.8787
C3 2.5123 1.5347 2.6301 1.5510 1.5510 3.5128 2.7324 1.0894 3.5482 2.9198 2.9198 2.1824 2.1943 2.2004 2.1824 2.1943 2.2004
C4 2.5090 1.5274 2.6301 3.1867 3.1867 2.7377 3.5070 3.5139 1.0878 1.0906 1.0906 4.2079 3.4627 2.9502 4.2079 3.4627 2.9502
C5 3.5862 2.5582 1.5510 3.1867 2.5468 4.4915 3.8351 2.1479 4.1560 3.5929 2.9039 1.0911 1.0901 1.0904 2.7875 3.5038 2.8009
C6 3.5862 2.5582 1.5510 3.1867 2.5468 4.4915 3.8351 2.1479 4.1560 2.9039 3.5929 2.7875 3.5038 2.8009 1.0911 1.0901 1.0904
H7 1.0807 2.1322 3.5128 2.7377 4.4915 4.4915 1.8398 3.6286 2.3866 3.4957 3.4957 5.4276 4.3408 4.8626 5.4276 4.3408 4.8626
H8 1.0812 2.1298 2.7324 3.5070 3.8351 3.8351 1.8398 2.3094 3.6943 4.1605 4.1605 4.5116 3.7129 4.5706 4.5116 3.7129 4.5706
H9 2.5482 2.1266 1.0894 3.5139 2.1479 2.1479 3.6286 2.3094 4.2906 3.8758 3.8758 2.4610 2.5138 3.0684 2.4610 2.5138 3.0684
H10 2.6139 2.1670 3.5482 1.0878 4.1560 4.1560 2.3866 3.6943 4.2906 1.7611 1.7611 5.2091 4.2558 3.9548 5.2091 4.2558 3.9548
H11 3.2303 2.1763 2.9198 1.0906 3.5929 2.9039 3.4957 4.1605 3.8758 1.7611 1.7574 4.4783 4.1333 3.2205 3.9389 3.0712 2.4038
H12 3.2303 2.1763 2.9198 1.0906 2.9039 3.5929 3.4957 4.1605 3.8758 1.7611 1.7574 3.9389 3.0712 2.4038 4.4783 4.1333 3.2205
H13 4.4502 3.4977 2.1824 4.2079 1.0911 2.7875 5.4276 4.5116 2.4610 5.2091 4.4783 3.9389 1.7656 1.7593 2.5835 3.7902 3.1380
H14 3.5235 2.7793 2.1943 3.4627 1.0901 3.5038 4.3408 3.7129 2.5138 4.2558 4.1333 3.0712 1.7656 1.7657 3.7902 4.3538 3.8074
H15 4.0958 2.8787 2.2004 2.9502 1.0904 2.8009 4.8626 4.5706 3.0684 3.9548 3.2205 2.4038 1.7593 1.7657 3.1380 3.8074 2.6135
H16 4.4502 3.4977 2.1824 4.2079 2.7875 1.0911 5.4276 4.5116 2.4610 5.2091 3.9389 4.4783 2.5835 3.7902 3.1380 1.7656 1.7593
H17 3.5235 2.7793 2.1943 3.4627 3.5038 1.0901 4.3408 3.7129 2.5138 4.2558 3.0712 4.1333 3.7902 4.3538 3.8074 1.7656 1.7657
H18 4.0958 2.8787 2.2004 2.9502 2.8009 1.0904 4.8626 4.5706 3.0684 3.9548 2.4038 3.2205 3.1380 3.8074 2.6135 1.7593 1.7657
Maximum atom distance is 5.4276Å 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 120.677 C1 C2 C4 120.932
C2 C3 C5 112.001 C2 C3 C6 112.001
C3 C2 C4 118.391 C5 C3 C6 110.372
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.815 C2 C1 H8 121.541
C2 C3 H9 107.047 C2 C4 H10 110.793
C2 C4 H11 111.365 C2 C4 H12 111.365
C3 C5 H13 110.166 C3 C5 H14 111.159
C3 C5 H15 111.636 C3 C6 H16 110.166
C3 C6 H17 111.159 C3 C6 H18 111.636
C5 C3 H9 107.582 C6 C3 H9 107.582
H7 C1 H8 116.644 H10 C4 H11 107.893
H10 C4 H12 107.893 H11 C4 H12 107.362
H13 C5 H14 108.091 H13 C5 H15 107.503
H14 C5 H15 108.140 H16 C6 H17 108.091
H16 C6 H18 107.503 H17 C6 H18 108.140

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