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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

BLYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9652 -1.8581 0.0000   -1.7918 -1.0833 0.0000
C2 -0.0665 -0.8451 0.0000   -0.8390 -0.1210 0.0000
C3 -0.5388 0.6480 0.0000   0.6815 -0.4958 0.0000
C4 1.4593 -1.1241 0.0000   -1.2161 1.3835 0.0000
C5 -0.0665 1.4141 1.2984   1.4154 0.0252 1.2984
C6 -0.0665 1.4141 -1.2984   1.4154 0.0252 -1.2984
H7 -0.6514 -2.9165 0.0000   -2.8683 -0.8387 0.0000
H8 -2.0532 -1.6717 0.0000   -1.5354 -2.1570 0.0000
H9 -1.6531 0.6388 0.0000   0.7444 -1.6083 0.0000
H10 1.6538 -2.2145 0.0000   -2.3169 1.5071 0.0000
H11 1.9452 -0.6819 -0.8958   -0.8064 1.8970 -0.8958
H12 1.9452 -0.6819 0.8958   -0.8064 1.8970 0.8958
H13 -0.4914 2.4383 1.3089   2.4650 -0.3326 1.3089
H14 -0.4078 0.8830 2.2097   0.9075 -0.3498 2.2097
H15 1.0380 1.4961 1.3311   1.4258 1.1327 1.3311
H16 -0.4914 2.4383 -1.3089   2.4650 -0.3326 -1.3089
H17 -0.4078 0.8830 -2.2097   0.9075 -0.3498 -2.2097
H18 1.0380 1.4961 -1.3311   1.4258 1.1327 -1.3311
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3542 2.5420 2.5331 3.6332 3.6332 1.1040 1.1039 2.5899 2.6432 3.2643 3.2643 4.5162 3.5647 4.1274 4.5162 3.5647 4.1274
C2 1.3542 1.5660 1.5510 2.6057 2.6057 2.1525 2.1518 2.1724 2.1988 2.2081 2.2081 3.5601 2.8259 2.9108 3.5601 2.8259 2.9108
C3 2.5420 1.5660 2.6707 1.5798 1.5798 3.5663 2.7702 1.1143 3.6058 2.9566 2.9566 2.2182 2.2261 2.2311 2.2182 2.2261 2.2311
C4 2.5331 1.5510 2.6707 3.2336 3.2336 2.7691 3.5549 3.5770 1.1076 1.1109 1.1109 4.2671 3.5210 2.9690 4.2671 3.5210 2.9690
C5 3.6332 2.6057 1.5798 3.2336 2.5968 4.5588 3.8929 2.1919 4.2204 3.6407 2.9330 1.1089 1.1086 1.1080 2.8333 3.5645 2.8532
C6 3.6332 2.6057 1.5798 3.2336 2.5968 4.5588 3.8929 2.1919 4.2204 2.9330 3.6407 2.8333 3.5645 2.8532 1.1089 1.1086 1.1080
H7 1.1040 2.1525 3.5663 2.7691 4.5588 4.5588 1.8747 3.6937 2.4098 3.5409 3.5409 5.5148 4.4022 4.9089 5.5148 4.4022 4.9089
H8 1.1039 2.1518 2.7702 3.5549 3.8929 3.8929 1.8747 2.3448 3.7466 4.2154 4.2154 4.5874 3.7572 4.6220 4.5874 3.7572 4.6220
H9 2.5899 2.1724 1.1143 3.5770 2.1919 2.1919 3.6937 2.3448 4.3677 3.9363 3.9363 2.5102 2.5482 3.1224 2.5102 2.5482 3.1224
H10 2.6432 2.1988 3.6058 1.1076 4.2204 4.2204 2.4098 3.7466 4.3677 1.7989 1.7989 5.2880 4.3276 3.9900 5.2880 4.3276 3.9900
H11 3.2643 2.2081 2.9566 1.1109 3.6407 2.9330 3.5409 4.2154 3.9363 1.7989 1.7915 4.5313 4.1988 3.2443 3.9804 3.1164 2.3993
H12 3.2643 2.2081 2.9566 1.1109 2.9330 3.6407 3.5409 4.2154 3.9363 1.7989 1.7915 3.9804 3.1164 2.3993 4.5313 4.1988 3.2443
H13 4.5162 3.5601 2.2182 4.2671 1.1089 2.8333 5.5148 4.5874 2.5102 5.2880 4.5313 3.9804 1.7993 1.7964 2.6177 3.8479 3.1931
H14 3.5647 2.8259 2.2261 3.5210 1.1086 3.5645 4.4022 3.7572 2.5482 4.3276 4.1988 3.1164 1.7993 1.7995 3.8479 4.4195 3.8735
H15 4.1274 2.9108 2.2311 2.9690 1.1080 2.8532 4.9089 4.6220 3.1224 3.9900 3.2443 2.3993 1.7964 1.7995 3.1931 3.8735 2.6622
H16 4.5162 3.5601 2.2182 4.2671 2.8333 1.1089 5.5148 4.5874 2.5102 5.2880 3.9804 4.5313 2.6177 3.8479 3.1931 1.7993 1.7964
H17 3.5647 2.8259 2.2261 3.5210 3.5645 1.1086 4.4022 3.7572 2.5482 4.3276 3.1164 4.1988 3.8479 4.4195 3.8735 1.7993 1.7995
H18 4.1274 2.9108 2.2311 2.9690 2.8532 1.1080 4.9089 4.6220 3.1224 3.9900 2.3993 3.2443 3.1931 3.8735 2.6622 1.7964 1.7995
Maximum atom distance is 5.5148Å 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 120.866 C1 C2 C4 121.216
C2 C3 C5 111.849 C2 C3 C6 111.849
C3 C2 C4 117.918 C5 C3 C6 110.543
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.911 C2 C1 H8 121.858
C2 C3 H9 107.083 C2 C4 H10 110.479
C2 C4 H11 111.021 C2 C4 H12 111.021
C3 C5 H13 109.942 C3 C5 H14 110.564
C3 C5 H15 110.988 C3 C6 H16 109.942
C3 C6 H17 110.564 C3 C6 H18 110.988
C5 C3 H9 107.636 C6 C3 H9 107.636
H7 C1 H8 116.231 H10 C4 H11 108.361
H10 C4 H12 108.361 H11 C4 H12 107.485
H13 C5 H14 108.465 H13 C5 H15 108.258
H14 C5 H15 108.549 H16 C6 H17 108.465
H16 C6 H18 108.258 H17 C6 H18 108.549

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