return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H8 ((Z)-hexa-1,3,5-triene) 1A1 C2V

1910171554
InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5- INChIKey=AFVDZBIIBXWASR-WAYWQWQTSA-N

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6772 0.7557   0.7557 0.0000 0.6772
C2 0.0000 -0.6772 0.7557   0.7557 0.0000 -0.6772
C3 0.0000 1.5509 -0.4007   -0.4007 0.0000 1.5509
C4 0.0000 -1.5509 -0.4007   -0.4007 0.0000 -1.5509
C5 0.0000 2.8907 -0.3175   -0.3175 0.0000 2.8907
C6 0.0000 -2.8907 -0.3175   -0.3175 0.0000 -2.8907
H7 0.0000 1.1815 1.7221   1.7221 0.0000 1.1815
H8 0.0000 -1.1815 1.7221   1.7221 0.0000 -1.1815
H9 0.0000 1.0905 -1.3874   -1.3874 0.0000 1.0905
H10 0.0000 -1.0905 -1.3874   -1.3874 0.0000 -1.0905
H11 0.0000 3.4009 0.6437   0.6437 0.0000 3.4009
H12 0.0000 -3.4009 0.6437   0.6437 0.0000 -3.4009
H13 0.0000 3.5185 -1.2037   -1.2037 0.0000 3.5185
H14 0.0000 -3.5185 -1.2037   -1.2037 0.0000 -3.5185
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3545 1.4494 2.5104 2.4600 3.7259 1.0900 2.0949 2.1826 2.7781 2.7259 4.0796 3.4514 4.6308
C2 1.3545 2.5104 1.4494 3.7259 2.4600 2.0949 1.0900 2.7781 2.1826 4.0796 2.7259 4.6308 3.4514
C3 1.4494 2.5104 3.1019 1.3424 4.4424 2.1546 3.4601 1.0888 2.8198 2.1244 5.0607 2.1252 5.1327
C4 2.5104 1.4494 3.1019 4.4424 1.3424 3.4601 2.1546 2.8198 1.0888 5.0607 2.1244 5.1327 2.1252
C5 2.4600 3.7259 1.3424 4.4424 5.7814 2.6611 4.5544 2.0941 4.1225 1.0883 6.3646 1.0860 6.4702
C6 3.7259 2.4600 4.4424 1.3424 5.7814 4.5544 2.6611 4.1225 2.0941 6.3646 1.0883 6.4702 1.0860
H7 1.0900 2.0949 2.1546 3.4601 2.6611 4.5544 2.3630 3.1107 3.8511 2.4675 4.7075 3.7446 5.5363
H8 2.0949 1.0900 3.4601 2.1546 4.5544 2.6611 2.3630 3.8511 3.1107 4.7075 2.4675 5.5363 3.7446
H9 2.1826 2.7781 1.0888 2.8198 2.0941 4.1225 3.1107 3.8511 2.1811 3.0762 4.9293 2.4349 4.6127
H10 2.7781 2.1826 2.8198 1.0888 4.1225 2.0941 3.8511 3.1107 2.1811 4.9293 3.0762 4.6127 2.4349
H11 2.7259 4.0796 2.1244 5.0607 1.0883 6.3646 2.4675 4.7075 3.0762 4.9293 6.8017 1.8512 7.1618
H12 4.0796 2.7259 5.0607 2.1244 6.3646 1.0883 4.7075 2.4675 4.9293 3.0762 6.8017 7.1618 1.8512
H13 3.4514 4.6308 2.1252 5.1327 1.0860 6.4702 3.7446 5.5363 2.4349 4.6127 1.8512 7.1618 7.0371
H14 4.6308 3.4514 5.1327 2.1252 6.4702 1.0860 5.5363 3.7446 4.6127 2.4349 7.1618 1.8512 7.0371
Maximum atom distance is 7.1618Å between atoms H11 and H14.
picture of (Z)-hexa-1,3,5-triene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 127.072 C1 C3 C5 123.521
C2 C1 C3 127.072 C2 C4 C6 123.521
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.556 C1 C3 H9 117.914
C2 C1 H7 117.556 C2 C4 H10 117.914
C3 C1 H7 115.371 C3 C5 H11 121.505
C3 C5 H13 121.766 C4 C2 H8 115.371
C4 C6 H12 121.505 C4 C6 H14 121.766
C5 C3 H9 118.566 C6 C4 H10 118.566
H11 C5 H13 116.729 H12 C6 H14 116.729

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