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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/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5143 -0.2199 -0.0001   -0.4023 -0.3886 -0.0001
C2 -0.0075 1.0904 -0.0002   1.0020 -0.4302 -0.0002
C3 1.3609 1.3267 -0.0001   1.7509 0.7393 -0.0001
C4 2.2624 0.2607 0.0001   1.1184 1.9838 0.0001
C5 1.7784 -1.0443 0.0001   -0.2722 2.0443 0.0001
C6 0.4061 -1.2788 0.0000   -1.0209 0.8706 0.0000
C7 -1.9535 -0.5273 -0.0002   -1.2442 -1.5957 -0.0002
C8 -2.9741 0.3341 0.0003   -0.8465 -2.8705 0.0003
H9 -0.6891 1.9344 -0.0004   1.5153 -1.3859 -0.0004
H10 1.7294 2.3478 -0.0001   2.8350 0.6825 -0.0001
H11 3.3312 0.4488 0.0002   1.7066 2.8958 0.0002
H12 2.4686 -1.8820 0.0003   -0.7763 3.0056 0.0003
H13 0.0368 -2.3006 0.0000   -2.1059 0.9269 0.0000
H14 -2.1878 -1.5908 -0.0008   -2.3152 -1.3988 -0.0008
H15 -3.9995 -0.0179 0.0002   -1.5689 -3.6789 0.0002
H16 -2.8396 1.4108 0.0009   0.1980 -3.1646 0.0009
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.4050 2.4308 2.8180 2.4364 1.4030 1.4716 2.5213 2.1614 3.4099 3.9032 3.4148 2.1524 2.1633 3.4910 2.8401
C2 1.4050 1.3887 2.4168 2.7833 2.4051 2.5306 3.0614 1.0848 2.1443 3.3998 3.8687 3.3913 3.4558 4.1429 2.8501
C3 2.4308 1.3887 1.3960 2.4075 2.7750 3.7978 4.4472 2.1382 1.0856 2.1570 3.3946 3.8614 4.5940 5.5265 4.2014
C4 2.8180 2.4168 1.3960 1.3919 2.4116 4.2889 5.2369 3.3930 2.1541 1.0852 2.1527 3.3931 4.8200 6.2680 5.2300
C5 2.4364 2.7833 2.4075 1.3919 1.3922 3.7675 4.9483 3.8680 3.3925 2.1542 1.0855 2.1474 4.0036 5.8683 5.2300
C6 1.4030 2.4051 2.7750 2.4116 1.3922 2.4764 3.7452 3.3947 3.8605 3.3972 2.1490 1.0864 2.6126 4.5824 4.2152
C7 1.4716 2.5306 3.7978 4.2889 3.7675 2.4764 1.3355 2.7675 4.6723 5.3741 4.6250 2.6657 1.0890 2.1084 2.1311
C8 2.5213 3.0614 4.4472 5.2369 4.9483 3.7452 1.3355 2.7897 5.1164 6.3063 5.8766 4.0008 2.0792 1.0841 1.0851
H9 2.1614 1.0848 2.1382 3.3930 3.8680 3.3947 2.7675 2.7897 2.4535 4.2859 4.9534 4.2967 3.8305 3.8432 2.2133
H10 3.4099 2.1443 1.0856 2.1541 3.3925 3.8605 4.6723 5.1164 2.4535 2.4844 4.2940 4.9470 5.5549 6.1981 4.6641
H11 3.9032 3.3998 2.1570 1.0852 2.1542 3.3972 5.3741 6.3063 4.2859 2.4844 2.4853 4.2909 5.8838 7.3455 6.2453
H12 3.4148 3.8687 3.3946 2.1527 1.0855 2.1490 4.6250 5.8766 4.9534 4.2940 2.4853 2.4676 4.6655 6.7314 6.2466
H13 2.1524 3.3913 3.8614 3.3931 2.1474 1.0864 2.6657 4.0008 4.2967 4.9470 4.2909 2.4676 2.3351 4.6370 4.6955
H14 2.1633 3.4558 4.5940 4.8200 4.0036 2.6126 1.0890 2.0792 3.8305 5.5549 5.8838 4.6655 2.3351 2.3992 3.0715
H15 3.4910 4.1429 5.5265 6.2680 5.8683 4.5824 2.1084 1.0841 3.8432 6.1981 7.3455 6.7314 4.6370 2.3992 1.8403
H16 2.8401 2.8501 4.2014 5.2300 5.2300 4.2152 2.1311 1.0851 2.2133 4.6641 6.2453 6.2466 4.6955 3.0715 1.8403
Maximum atom distance is 7.3455Å 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 120.939 C1 C6 C5 121.302
C1 C7 C8 127.779 C2 C1 C6 117.858
C2 C1 C7 123.200 C2 C3 C4 120.424
C3 C4 C5 119.432 C4 C5 C6 120.045
C6 C1 C7 118.942
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.934 C1 C6 H13 119.132
C1 C7 H14 114.480 C2 C3 H10 119.636
C3 C2 H9 119.127 C3 C4 H11 120.238
C4 C3 H10 119.940 C4 C5 H12 120.163
C5 C4 H11 120.330 C5 C6 H13 119.566
C6 C5 H12 119.792 C7 C8 H15 120.891
C7 C8 H16 123.047 C8 C7 H14 117.742
H15 C8 H16 116.062

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