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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

B1B95/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5592 0.0000   -0.0024 -0.5592 -0.0012
C2 -1.0090 -0.4186 0.0000   -1.0071 0.4230 0.0011
C3 -0.6889 -1.7719 0.0000   -0.6812 1.7748 0.0040
C4 0.6460 -2.1824 0.0000   0.6555 2.1796 0.0047
C5 1.6586 -1.2248 0.0000   1.6639 1.2176 0.0025
C6 1.3360 0.1298 0.0000   1.3354 -0.1356 -0.0005
C7 -0.2760 2.0012 0.0000   -0.2846 -2.0000 -0.0044
C8 -1.4727 2.6016 0.0000   -1.4840 -2.5952 -0.0055
H9 -2.0502 -0.1171 0.0000   -2.0497 0.1260 0.0006
H10 -1.4826 -2.5104 0.0000   -1.4716 2.5168 0.0058
H11 0.8910 -3.2381 0.0000   0.9051 3.2342 0.0070
H12 2.6981 -1.5323 0.0000   2.7047 1.5205 0.0030
H13 2.1273 0.8726 0.0000   2.1235 -0.8818 -0.0023
H14 0.6143 2.6277 0.0000   0.6029 -2.6303 -0.0059
H15 -1.5555 3.6817 0.0000   -1.5714 -3.6749 -0.0079
H16 -2.4071 2.0510 0.0000   -2.4160 -2.0406 -0.0042
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.4050 2.4307 2.8167 2.4359 1.4033 1.4682 2.5180 2.1589 3.4088 3.9005 3.4138 2.1503 2.1578 3.4885 2.8319
C2 1.4050 1.3906 2.4187 2.7868 2.4082 2.5284 3.0556 1.0840 2.1447 3.4000 3.8707 3.3917 3.4518 4.1366 2.8379
C3 2.4307 1.3906 1.3966 2.4104 2.7778 3.7956 4.4431 2.1427 1.0841 2.1555 3.3954 3.8632 4.5885 5.5220 4.1913
C4 2.8167 2.4187 1.3966 1.3937 2.4130 4.2841 5.2322 3.3964 2.1537 1.0838 2.1525 3.3952 4.8102 6.2637 5.2196
C5 2.4359 2.7868 2.4104 1.3937 1.3925 3.7616 4.9443 3.8707 3.3941 2.1547 1.0839 2.1491 3.9915 5.8655 5.2212
C6 1.4033 2.4082 2.7778 2.4130 1.3925 2.4699 3.7414 3.3952 3.8619 3.3972 2.1489 1.0854 2.6001 4.5800 4.2074
C7 1.4682 2.5284 3.7956 4.2841 3.7616 2.4699 1.3389 2.7632 4.6702 5.3678 4.6185 2.6551 1.0886 2.1121 2.1317
C8 2.5180 3.0556 4.4431 5.2322 4.9443 3.7414 1.3389 2.7794 5.1120 6.3000 5.8723 3.9937 2.0871 1.0833 1.0846
H9 2.1589 1.0840 2.1427 3.3964 3.8707 3.3952 2.7632 2.7794 2.4597 4.2885 4.9546 4.2931 3.8254 3.8309 2.1973
H10 3.4088 2.1447 1.0841 2.1537 3.3941 3.8619 4.6702 5.1120 2.4597 2.4826 4.2935 4.9473 5.5494 6.1925 4.6542
H11 3.9005 3.4000 2.1555 1.0838 2.1547 3.3972 5.3678 6.3000 4.2885 2.4826 2.4850 4.2927 5.8724 7.3396 6.2332
H12 3.4138 3.8707 3.3954 2.1525 1.0839 2.1489 4.6185 5.8723 4.9546 4.2935 2.4850 2.4717 4.6527 6.7289 6.2372
H13 2.1503 3.3917 3.8632 3.3952 2.1491 1.0854 2.6551 3.9937 4.2931 4.9473 4.2927 2.4717 2.3172 4.6318 4.6851
H14 2.1578 3.4518 4.5885 4.8102 3.9915 2.6001 1.0886 2.0871 3.8254 5.5494 5.8724 4.6527 2.3172 2.4122 3.0759
H15 3.4885 4.1366 5.5220 6.2637 5.8655 4.5800 2.1121 1.0833 3.8309 6.1925 7.3396 6.7289 4.6318 2.4122 1.8397
H16 2.8319 2.8379 4.1913 5.2196 5.2212 4.2074 2.1317 1.0846 2.1973 4.6542 6.2332 6.2372 4.6851 3.0759 1.8397
Maximum atom distance is 7.3396Å 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 120.794 C1 C6 C5 121.216
C1 C7 C8 127.475 C2 C1 C6 118.081
C2 C1 C7 123.268 C2 C3 C4 120.403
C3 C4 C5 119.502 C4 C5 C6 120.004
C6 C1 C7 118.652
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.750 C1 C6 H13 118.993
C1 C7 H14 114.301 C2 C3 H10 119.631
C3 C2 H9 119.456 C3 C4 H11 120.159
C4 C3 H10 119.966 C4 C5 H12 120.119
C5 C4 H11 120.339 C5 C6 H13 119.791
C6 C5 H12 119.877 C7 C8 H15 121.023
C7 C8 H16 122.853 C8 C7 H14 118.225
H15 C8 H16 116.125

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