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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

wB97X-D/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 0.5940 0.0000   0.5521 -0.2192 0.0000
C2 -1.0480 -0.3241 0.0000   -0.6880 -0.8543 0.0000
C3 -0.7541 -1.6760 0.0000   -1.8360 -0.0823 0.0000
C4 0.5750 -2.1011 0.0000   -1.7405 1.3099 0.0000
C5 1.6146 -1.1790 0.0000   -0.4998 1.9358 0.0000
C6 1.3255 0.1790 0.0000   0.6556 1.1659 0.0000
N7 -0.1987 2.0233 0.0000   1.8072 -0.9314 0.0000
O8 -1.3517 2.3736 0.0000   1.7072 -2.1323 0.0000
H9 -2.0661 0.0469 0.0000   -0.7190 -1.9375 0.0000
H10 -1.5547 -2.4070 0.0000   -2.8109 -0.5566 0.0000
H11 0.7968 -3.1629 0.0000   -2.6455 1.9079 0.0000
H12 2.6441 -1.5183 0.0000   -0.4353 3.0178 0.0000
H13 2.1062 0.9317 0.0000   1.6432 1.6136 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3933 2.3920 2.7558 2.3980 1.3890 1.4431 2.2348 2.1373 3.3798 3.8405 3.3843 2.1331
C2 1.3933 1.3834 2.4066 2.7964 2.4263 2.4964 2.7148 1.0836 2.1436 3.3855 3.8804 3.3950
C3 2.3920 1.3834 1.3955 2.4203 2.7868 3.7408 4.0935 2.1655 1.0841 2.1486 3.4019 3.8705
C4 2.7558 2.4066 1.3955 1.3896 2.4005 4.1964 4.8719 3.4043 2.1516 1.0848 2.1496 3.3974
C5 2.3980 2.7964 2.4203 1.3896 1.3884 3.6801 4.6282 3.8795 3.3989 2.1459 1.0840 2.1671
C6 1.3890 2.4263 2.7868 2.4005 1.3884 2.3927 3.4618 3.3942 3.8708 3.3835 2.1493 1.0844
N7 1.4431 2.4964 3.7408 4.1964 3.6801 2.3927 1.2051 2.7191 4.6332 5.2809 4.5415 2.5503
O8 2.2348 2.7148 4.0935 4.8719 4.6282 3.4618 1.2051 2.4340 4.7849 5.9388 5.5780 3.7465
H9 2.1373 1.0836 2.1655 3.4043 3.8795 3.3942 2.7191 2.4340 2.5066 4.3010 4.9634 4.2651
H10 3.3798 2.1436 1.0841 2.1516 3.3989 3.8708 4.6332 4.7849 2.5066 2.4700 4.2918 4.9547
H11 3.8405 3.3855 2.1486 1.0848 2.1459 3.3835 5.2809 5.9388 4.3010 2.4700 2.4733 4.2988
H12 3.3843 3.8804 3.4019 2.1496 1.0840 2.1493 4.5415 5.5780 4.9634 4.2918 2.4733 2.5083
H13 2.1331 3.3950 3.8705 3.3974 2.1671 1.0844 2.5503 3.7465 4.2651 4.9547 4.2988 2.5083
Maximum atom distance is 5.9388Å 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 118.960 C1 C6 C5 119.401
C1 N7 O8 114.813 C2 C1 C6 121.392
C2 C1 N7 123.309 C2 C3 C4 119.999
C3 C4 C5 120.692 C4 C5 C6 119.555
C6 C1 N7 115.299
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.755 C1 C6 H13 118.662
C2 C3 H10 120.135 C3 C2 H9 122.285
C3 C4 H11 119.535 C4 C3 H10 119.866
C4 C5 H12 120.185 C5 C4 H11 119.773
C5 C6 H13 121.937 C6 C5 H12 120.260

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