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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

B3PW91/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5964 0.0000   0.5542 -0.2204 0.0000
C2 -1.0515 -0.3228 0.0000   -0.6885 -0.8578 0.0000
C3 -0.7623 -1.6765 0.0000   -1.8396 -0.0888 0.0000
C4 0.5676 -2.1075 0.0000   -1.7486 1.3063 0.0000
C5 1.6120 -1.1873 0.0000   -0.5075 1.9367 0.0000
C6 1.3267 0.1725 0.0000   0.6506 1.1690 0.0000
N7 -0.1894 2.0235 0.0000   1.8103 -0.9239 0.0000
O8 -1.3412 2.3898 0.0000   1.7249 -2.1295 0.0000
H9 -2.0699 0.0507 0.0000   -0.7179 -1.9421 0.0000
H10 -1.5669 -2.4055 0.0000   -2.8143 -0.5669 0.0000
H11 0.7869 -3.1712 0.0000   -2.6558 1.9031 0.0000
H12 2.6416 -1.5304 0.0000   -0.4458 3.0202 0.0000
H13 2.1092 0.9250 0.0000   1.6390 1.6180 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3966 2.3974 2.7629 2.4043 1.3927 1.4396 2.2394 2.1406 3.3863 3.8489 3.3915 2.1346
C2 1.3966 1.3843 2.4097 2.8003 2.4292 2.4997 2.7280 1.0847 2.1456 3.3901 3.8856 3.3981
C3 2.3974 1.3843 1.3980 2.4243 2.7898 3.7441 4.1073 2.1663 1.0857 2.1527 3.4071 3.8747
C4 2.7629 2.4097 1.3980 1.3920 2.4031 4.1998 4.8856 3.4080 2.1552 1.0860 2.1529 3.4019
C5 2.4043 2.8003 2.4243 1.3920 1.3895 3.6817 4.6387 3.8845 3.4044 2.1486 1.0853 2.1700
C6 1.3927 2.4292 2.7898 2.4031 1.3895 2.3926 3.4690 3.3987 3.8754 3.3870 2.1516 1.0856
N7 1.4396 2.4997 3.7441 4.1998 3.6817 2.3926 1.2086 2.7255 4.6383 5.2856 4.5437 2.5477
O8 2.2394 2.7280 4.1073 4.8856 4.6387 3.4690 1.2086 2.4500 4.8006 5.9542 5.5885 3.7485
H9 2.1406 1.0847 2.1663 3.4080 3.8845 3.3987 2.7255 2.4500 2.5072 4.3060 4.9698 4.2696
H10 3.3863 2.1456 1.0857 2.1552 3.4044 3.8754 4.6383 4.8006 2.5072 2.4751 4.2985 4.9604
H11 3.8489 3.3901 2.1527 1.0860 2.1486 3.3870 5.2856 5.9542 4.3060 2.4751 2.4763 4.3043
H12 3.3915 3.8856 3.4071 2.1529 1.0853 2.1516 4.5437 5.5885 4.9698 4.2985 2.4763 2.5125
H13 2.1346 3.3981 3.8747 3.4019 2.1700 1.0856 2.5477 3.7485 4.2696 4.9604 4.3043 2.5125
Maximum atom distance is 5.9542Å 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 119.103 C1 C6 C5 119.573
C1 N7 O8 115.200 C2 C1 C6 121.119
C2 C1 N7 123.600 C2 C3 C4 120.014
C3 C4 C5 120.661 C4 C5 C6 119.529
C6 C1 N7 115.281
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.702 C1 C6 H13 118.404
C2 C3 H10 120.124 C3 C2 H9 122.194
C3 C4 H11 119.606 C4 C3 H10 119.862
C4 C5 H12 120.188 C5 C4 H11 119.732
C5 C6 H13 122.023 C6 C5 H12 120.284

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