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Geometry for C6H12 ((E)-3-methylpent-2-ene) 1A C1

1910171554
InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+ INChIKey=BEQGRRJLJLVQAQ-GQCTYLIASA-N

BLYP/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.5613 -0.4007 0.2530   2.5603 -0.4094 0.2488
H2 -2.8557 -0.9420 1.1788   2.8539 -0.9569 1.1714
H3 -3.2522 -0.7306 -0.5535   3.2497 -0.7367 -0.5600
H4 -2.7169 0.6821 0.4214   2.7191 0.6719 0.4233
C5 -0.1396 1.6580 -0.0170   0.1443 1.6576 -0.0077
H6 -1.1699 1.9866 0.2165   1.1757 1.9820 0.2269
H7 0.2018 2.1972 -0.9270   -0.1961 2.2030 -0.9143
H8 0.5215 1.9702 0.8199   -0.5153 1.9670 0.8315
C9 2.3772 -0.3961 0.5786   -2.3779 -0.3926 0.5780
H10 2.0015 -1.0169 1.4166   -2.0034 -1.0192 1.4122
H11 2.5367 0.6352 0.9511   -2.5341 0.6370 0.9565
C12 1.3575 -0.4112 -0.6237   -1.3591 -0.4037 -0.6250
H13 1.7749 0.2072 -1.4509   -1.7754 0.2205 -1.4484
H14 1.2623 -1.4531 -0.9986   -1.2672 -1.4438 -1.0059
C15 -1.1029 -0.7314 -0.1210   1.1007 -0.7338 -0.1260
H16 -0.9168 -1.8073 -0.3119   0.9114 -1.8081 -0.3229
C17 -0.0548 0.1271 -0.2390   0.0550 0.1283 -0.2383
H18 3.3561 -0.8028 0.2524   -3.3582 -0.7946 0.2502
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 C12 H13 H14 C15 H16 C17 H18
C1 1.1122 1.1121 1.1068 3.1899 2.7634 3.9718 3.9301 4.9492 4.7489 5.2487 4.0156 4.6984 4.1586 1.5414 2.2365 2.6082 5.9310
H2 1.1122 1.7897 1.7974 3.9456 3.5136 4.8618 4.4739 5.2955 4.8636 5.6229 4.6132 5.4479 4.6862 2.1923 2.5943 3.3164 6.2821
H3 1.1121 1.7897 1.7979 3.9600 3.5089 4.5433 4.8396 5.7519 5.6182 6.1352 4.6213 5.1920 4.5936 2.1924 2.5830 3.3254 6.6577
H4 1.1068 1.7974 1.7979 2.7905 2.0340 3.5542 3.5079 5.2093 5.1127 5.2804 4.3459 4.8895 4.7338 2.2129 3.1583 2.7983 6.2541
C5 3.1899 3.9456 3.9600 2.7905 1.1064 1.1114 1.1112 3.3028 3.7140 3.0241 2.6250 2.7975 3.5507 2.5783 3.5636 1.5492 4.2834
H6 2.7634 3.5136 3.5089 2.0340 1.1064 1.7981 1.7959 4.2884 4.5298 4.0130 3.5837 3.8234 4.3845 2.7397 3.8389 2.2156 5.3166
H7 3.9718 4.8618 4.5433 3.5542 1.1114 1.7981 1.7903 3.7047 4.3659 3.3792 2.8690 2.5903 3.8019 3.3058 4.2030 2.1965 4.5101
H8 3.9301 4.4739 4.8396 3.5079 1.1112 1.7959 1.7903 3.0169 3.3866 2.4208 2.9075 3.1362 3.9465 3.2898 4.1975 2.2024 4.0058
C9 4.9492 5.2955 5.7519 5.2093 3.3028 4.2884 3.7047 3.0169 1.1085 1.1081 1.5765 2.2013 2.2017 3.5655 3.6925 2.6185 1.1091
H10 4.7489 4.8636 5.6182 5.1127 3.7140 4.5298 4.3659 3.3866 1.1085 1.7978 2.2235 3.1260 2.5631 3.4761 3.4826 2.8771 1.7989
H11 5.2487 5.6229 6.1352 5.2804 3.0241 4.0130 3.3792 2.4208 1.1081 1.7978 2.2283 2.5560 3.1283 4.0328 4.4144 2.8966 1.7965
C12 4.0156 4.6132 4.6213 4.3459 2.6250 3.5837 2.8690 2.9075 1.5765 2.2235 2.2283 1.1140 1.1114 2.5315 2.6867 1.5596 2.2171
H13 4.6984 5.4479 5.1920 4.8895 2.7975 3.8234 2.5903 3.1362 2.2013 3.1260 2.5560 1.1140 1.7955 3.3063 3.5498 2.1962 2.5340
H14 4.1586 4.6862 4.5936 4.7338 3.5507 4.3845 3.8019 3.9465 2.2017 2.5631 3.1283 1.1114 1.7955 2.6240 2.3120 2.1929 2.5242
C15 1.5414 2.1923 2.1924 2.2129 2.5783 2.7397 3.3058 3.2898 3.5655 3.4761 4.0328 2.5315 3.3063 2.6240 1.1085 1.3599 4.4752
H16 2.2365 2.5943 2.5830 3.1583 3.5636 3.8389 4.2030 4.1975 3.6925 3.4826 4.4144 2.6867 3.5498 2.3120 1.1085 2.1190 4.4255
C17 2.6082 3.3164 3.3254 2.7983 1.5492 2.2156 2.1965 2.2024 2.6185 2.8771 2.8966 1.5596 2.1962 2.1929 1.3599 2.1190 3.5694
H18 5.9310 6.2821 6.6577 6.2541 4.2834 5.3166 4.5101 4.0058 1.1091 1.7989 1.7965 2.2171 2.5340 2.5242 4.4752 4.4255 3.5694
Maximum atom distance is 6.6577Å between atoms H3 and H18.
picture of (E)-3-methylpent-2-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C15 C17 127.937 C5 C17 C12 115.210
C5 C17 C15 124.695 C9 C12 C17 113.224
C12 C17 C15 120.096
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C15 H16 114.135 H2 C1 H3 107.144
H2 C1 H4 108.196 H2 C1 C15 110.369
H3 C1 H4 108.253 H3 C1 C15 110.382
H4 C1 C15 112.322 H6 C5 H7 108.340
H6 C5 H8 108.154 H6 C5 C17 112.007
H7 C5 H8 107.312 H7 C5 C17 110.202
H8 C5 C17 110.672 C9 C12 H13 108.577
C9 C12 H14 108.758 H10 C9 H11 108.409
H10 C9 C12 110.605 H10 C9 H18 108.435
H11 C9 C12 110.998 H11 C9 H18 108.249
C12 C9 H18 110.067 H13 C12 H14 107.575
H13 C12 C17 109.327 H14 C12 C17 109.224
H16 C15 C17 117.929

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