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Geometry for C6H10 (2,4-Hexadiene, (Z,Z)-) 1A' CS

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4- INChIKey=APPOKADJQUIAHP-GLIMQPGKSA-N

HSEh1PBE/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.9734 2.4768 0.0000   2.4190 -1.1092 0.0000
C2 -1.1082 1.4551 0.0000   1.3915 -1.1872 0.0000
H3 0.8962 1.1745 0.0000   1.2223 0.8298 0.0000
C4 0.0000 0.6830 0.0000   0.6819 -0.0378 0.0000
H5 -0.8963 -1.1745 0.0000   -1.2224 -0.8298 0.0000
C6 -0.0001 -0.6831 0.0000   -0.6820 0.0378 0.0000
H7 0.9732 -2.4769 0.0000   -2.4192 1.1090 0.0000
C8 1.1081 -1.4553 0.0000   -1.3916 1.1871 0.0000
H9 2.5086 0.1191 0.0000   0.2579 2.4982 0.0000
H10 3.0024 -1.3269 0.8837   -1.1584 3.0713 0.8837
H11 3.0024 -1.3269 -0.8837   -1.1584 3.0713 -0.8837
C12 2.4784 -0.9674 0.0000   -0.8286 2.5282 0.0000
H13 -2.5089 -0.1192 0.0000   -0.2581 -2.4984 0.0000
H14 -3.0009 1.3284 0.8859   1.1600 -3.0699 0.8859
H15 -3.0009 1.3284 -0.8859   1.1600 -3.0699 -0.8859
C16 -2.4786 0.9672 0.0000   0.8284 -2.5284 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 H7 C8 H9 H10 H11 C12 H13 H14 H15 C16
H1 1.0305 2.2785 2.0409 3.6521 3.3063 5.3225 4.4490 4.2052 5.5727 5.5727 4.8762 3.0161 2.4929 2.4929 2.1318
C2 1.0305 2.0240 1.3507 2.6382 2.4083 4.4490 3.6582 3.8557 5.0416 5.0416 4.3281 2.1072 2.0936 2.0936 1.4546
H3 2.2785 2.0240 1.0221 2.9548 2.0625 3.6522 2.6382 1.9271 3.3873 3.3873 2.6629 3.6426 3.9995 3.9995 3.3812
C4 2.0409 1.3507 1.0221 2.0625 1.3660 3.3064 2.4083 2.5712 3.7195 3.7195 2.9776 2.6340 3.1948 3.1948 2.4948
H5 3.6521 2.6382 2.9548 2.0625 1.0222 2.2784 2.0240 3.6424 4.0005 4.0005 3.3811 1.9272 3.3880 3.3880 2.6629
C6 3.3063 2.4083 2.0625 1.3660 1.0222 2.0409 1.3507 2.6338 3.1953 3.1953 2.4947 2.5714 3.7196 3.7196 2.9777
H7 5.3225 4.4490 3.6522 3.3064 2.2784 2.0409 1.0305 3.0161 2.4942 2.4942 2.1317 4.2052 5.5730 5.5730 4.8762
C8 4.4490 3.6582 2.6382 2.4083 2.0240 1.3507 1.0305 2.1071 2.0942 2.0942 1.4545 3.8558 5.0416 5.0416 4.3282
H9 4.2052 3.8557 1.9271 2.5712 3.6424 2.6338 3.0161 2.1071 1.7651 1.7651 1.0869 5.0232 5.7099 5.7099 5.0588
H10 5.5727 5.0416 3.3873 3.7195 4.0005 3.1953 2.4942 2.0942 1.7651 1.7674 1.0884 5.7108 6.5643 6.7986 6.0071
H11 5.5727 5.0416 3.3873 3.7195 4.0005 3.1953 2.4942 2.0942 1.7651 1.7674 1.0884 5.7108 6.7986 6.5643 6.0071
C12 4.8762 4.3281 2.6629 2.9776 3.3811 2.4947 2.1317 1.4545 1.0869 1.0884 1.0884 5.0589 6.0066 6.0066 5.3212
H13 3.0161 2.1072 3.6426 2.6340 1.9272 2.5714 4.2052 3.8558 5.0232 5.7108 5.7108 5.0589 1.7671 1.7671 1.0869
H14 2.4929 2.0936 3.9995 3.1948 3.3880 3.7196 5.5730 5.0416 5.7099 6.5643 6.7986 6.0066 1.7671 1.7718 1.0900
H15 2.4929 2.0936 3.9995 3.1948 3.3880 3.7196 5.5730 5.0416 5.7099 6.7986 6.5643 6.0066 1.7671 1.7718 1.0900
C16 2.1318 1.4546 3.3812 2.4948 2.6629 2.9777 4.8762 4.3282 5.0588 6.0071 6.0071 5.3212 1.0869 1.0900 1.0900
Maximum atom distance is 6.7986Å between atoms H10 and H15.
picture of 2,4-Hexadiene, (Z,Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 C6 124.863 C4 C2 C16 125.537
C4 C6 C8 124.866 C6 C8 C12 125.535
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 117.347 H1 C2 C16 117.115
C2 C4 H3 116.393 C2 C16 H13 111.193
C2 C16 H14 109.897 C2 C16 H15 109.897
H3 C4 C6 118.744 C4 C6 H5 118.743
H5 C6 C8 116.390 C6 C8 H7 117.347
H7 C8 C12 117.118 C8 C12 H9 111.189
C8 C12 H10 110.045 C8 C12 H11 110.045
H9 C12 H10 108.465 H9 C12 H11 108.465
H10 C12 H11 108.568 H13 C16 H14 108.532
H13 C16 H15 108.532 H14 C16 H15 108.733

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