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Geometry for C6H5CHCH2 (Styrene) 1A' CS

1910171554
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 INChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N

B3LYP/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5705 0.0000   0.5254 -0.2223 0.0000
C2 -1.0310 -0.4267 0.0000   -0.7947 -0.7832 0.0000
C3 -0.6996 -1.8052 0.0000   -1.9352 0.0591 0.0000
C4 0.6644 -2.2220 0.0000   -1.7875 1.4778 0.0000
C5 1.6961 -1.2435 0.0000   -0.4843 2.0466 0.0000
C6 1.3647 0.1384 0.0000   0.6592 1.2029 0.0000
C7 -0.2824 2.0370 0.0000   1.7659 -1.0539 0.0000
C8 -1.5125 2.6416 0.0000   1.8435 -2.4223 0.0000
H9 -2.0811 -0.1277 0.0000   -0.9285 -1.8668 0.0000
H10 -1.4975 -2.5530 0.0000   -2.9347 -0.3843 0.0000
H11 0.9138 -3.2862 0.0000   -2.6704 2.1221 0.0000
H12 2.7449 -1.5511 0.0000   -0.3589 3.1324 0.0000
H13 2.1615 0.8880 0.0000   1.6601 1.6446 0.0000
H14 0.6091 2.6760 0.0000   2.7018 -0.4818 0.0000
H15 -1.5975 3.7331 0.0000   2.8156 -2.9259 0.0000
H16 -2.4517 2.0808 0.0000   0.9610 -3.0687 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.4343 2.4766 2.8705 2.4835 1.4315 1.4934 2.5646 2.1951 3.4639 3.9635 3.4693 2.1847 2.1918 3.5432 2.8796
C2 1.4343 1.4178 2.4693 2.8468 2.4614 2.5748 3.1058 1.0919 2.1769 3.4582 3.9398 3.4525 3.5094 4.1982 2.8820
C3 2.4766 1.4178 1.4263 2.4607 2.8353 3.8648 4.5206 2.1732 1.0935 2.1901 3.4539 3.9293 4.6684 5.6107 4.2628
C4 2.8705 2.4693 1.4263 1.4219 2.4621 4.3630 5.3286 3.4531 2.1871 1.0930 2.1860 3.4516 4.8983 6.3703 5.3127
C5 2.4835 2.8468 2.4607 1.4219 1.4211 3.8310 5.0388 3.9386 3.4516 2.1874 1.0930 2.1817 4.0675 5.9679 5.3156
C6 1.4315 2.4614 2.8353 2.4621 1.4211 2.5135 3.8137 3.4561 3.9288 3.4542 2.1817 1.0940 2.6477 4.6580 4.2823
C7 1.4934 2.5748 3.8648 4.3630 3.8310 2.5135 1.3706 2.8144 4.7480 5.4560 4.6946 2.7005 1.0969 2.1462 2.1697
C8 2.5646 3.1058 4.5206 5.3286 5.0388 3.8137 1.3706 2.8271 5.1946 6.4052 5.9754 4.0710 2.1219 1.0948 1.0939
H9 2.1951 1.0919 2.1732 3.4531 3.9386 3.4561 2.8144 2.8271 2.4945 4.3527 5.0316 4.3625 3.8856 3.8910 2.2394
H10 3.4639 2.1769 1.0935 2.1871 3.4516 3.9288 4.7480 5.1946 2.4945 2.5203 4.3591 5.0228 5.6373 6.2869 4.7310
H11 3.9635 3.4582 2.1901 1.0930 2.1874 3.4542 5.4560 6.4052 4.3527 2.5203 2.5226 4.3567 5.9700 7.4551 6.3350
H12 3.4693 3.9398 3.4539 2.1860 1.0930 2.1817 4.6946 5.9754 5.0316 4.3591 2.5226 2.5080 4.7361 6.8396 6.3401
H13 2.1847 3.4525 3.9293 3.4516 2.1817 1.0940 2.7005 4.0710 4.3625 5.0228 4.3567 2.5080 2.3678 4.7143 4.7649
H14 2.1918 3.5094 4.6684 4.8983 4.0675 2.6477 1.0969 2.1219 3.8856 5.6373 5.9700 4.7361 2.3678 2.4468 3.1181
H15 3.5432 4.1982 5.6107 6.3703 5.9679 4.6580 2.1462 1.0948 3.8910 6.2869 7.4551 6.8396 4.7143 2.4468 1.8601
H16 2.8796 2.8820 4.2628 5.3127 5.3156 4.2823 2.1697 1.0939 2.2394 4.7310 6.3350 6.3401 4.7649 3.1181 1.8601
Maximum atom distance is 7.4551Å between atoms H11 and H15.
picture of Styrene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.530 C1 C6 C5 121.055
C1 C7 C8 127.078 C2 C1 C6 118.387
C2 C1 C7 123.143 C2 C3 C4 120.506
C3 C4 C5 119.526 C4 C5 C6 119.997
C6 C1 C7 118.470
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 120.065 C1 C6 H13 119.179
C1 C7 H14 114.729 C2 C3 H10 119.626
C3 C2 H9 119.405 C3 C4 H11 120.180
C4 C3 H10 119.868 C4 C5 H12 120.171
C5 C4 H11 120.295 C5 C6 H13 119.766
C6 C5 H12 119.833 C7 C8 H15 120.630
C7 C8 H16 122.981 C8 C7 H14 118.192
H15 C8 H16 116.388

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