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Geometry for C6H5NO (nitrosobenzene) 1A' CS

1910171554
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H INChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5958 0.0000   0.5524 -0.2233 0.0000
C2 -1.0524 -0.3217 0.0000   -0.6927 -0.8552 0.0000
C3 -0.7536 -1.6782 0.0000   -1.8383 -0.0698 0.0000
C4 0.5785 -2.1066 0.0000   -1.7363 1.3257 0.0000
C5 1.6205 -1.1792 0.0000   -0.4860 1.9443 0.0000
C6 1.3310 0.1828 0.0000   0.6682 1.1655 0.0000
N7 -0.1895 2.0246 0.0000   1.8061 -0.9343 0.0000
O8 -1.3690 2.3723 0.0000   1.6865 -2.1582 0.0000
H9 -2.0705 0.0476 0.0000   -0.7317 -1.9374 0.0000
H10 -1.5543 -2.4087 0.0000   -2.8156 -0.5385 0.0000
H11 0.8012 -3.1675 0.0000   -2.6365 1.9297 0.0000
H12 2.6496 -1.5181 0.0000   -0.4147 3.0254 0.0000
H13 2.1083 0.9382 0.0000   1.6598 1.6031 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3963 2.3957 2.7636 2.4035 1.3936 1.4413 2.2428 2.1418 3.3827 3.8477 3.3896 2.1359
C2 1.3963 1.3890 2.4177 2.8071 2.4362 2.5000 2.7126 1.0830 2.1464 3.3962 3.8905 3.4025
C3 2.3957 1.3890 1.3992 2.4260 2.7944 3.7456 4.0971 2.1709 1.0838 2.1529 3.4069 3.8776
C4 2.7636 2.4177 1.3992 1.3950 2.4099 4.2019 4.8840 3.4143 2.1540 1.0840 2.1531 3.4075
C5 2.4035 2.8071 2.4260 1.3950 1.3924 3.6797 4.6423 3.8895 3.4046 2.1505 1.0835 2.1728
C6 1.3936 2.4362 2.7944 2.4099 1.3924 2.3883 3.4762 3.4041 3.8782 3.3919 2.1522 1.0839
N7 1.4413 2.5000 3.7456 4.2019 3.6797 2.3883 1.2297 2.7289 4.6386 5.2857 4.5400 2.5416
O8 2.2428 2.7126 4.0971 4.8840 4.6423 3.4762 1.2297 2.4282 4.7846 5.9497 5.5933 3.7614
H9 2.1418 1.0830 2.1709 3.4143 3.8895 3.4041 2.7289 2.4282 2.5100 4.3108 4.9730 4.2725
H10 3.3827 2.1464 1.0838 2.1540 3.4046 3.8782 4.6386 4.7846 2.5100 2.4747 4.2971 4.9614
H11 3.8477 3.3962 2.1529 1.0840 2.1505 3.3919 5.2857 5.9497 4.3108 2.4747 2.4772 4.3087
H12 3.3896 3.8905 3.4069 2.1531 1.0835 2.1522 4.5400 5.5933 4.9730 4.2971 2.4772 2.5153
H13 2.1359 3.4025 3.8776 3.4075 2.1728 1.0839 2.5416 3.7614 4.2725 4.9614 4.3087 2.5153
Maximum atom distance is 5.9497Å between atoms O8 and H11.
picture of nitrosobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 118.660 C1 C6 C5 119.244
C1 N7 O8 113.978 C2 C1 C6 121.674
C2 C1 N7 123.532 C2 C3 C4 120.251
C3 C4 C5 120.506 C4 C5 C6 119.665
C6 C1 N7 114.794
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.973 C1 C6 H13 118.576
C2 C3 H10 119.950 C3 C2 H9 122.366
C3 C4 H11 119.686 C4 C3 H10 119.800
C4 C5 H12 120.101 C5 C4 H11 119.808
C5 C6 H13 122.180 C6 C5 H12 120.234

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