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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

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6051 0.0000   0.5611 -0.2266 0.0000
C2 -1.0239 -0.3482 0.0000   -0.7063 -0.8190 0.0000
C3 -0.7040 -1.6993 0.0000   -1.8393 -0.0165 0.0000
C4 0.6416 -2.0967 0.0000   -1.7039 1.3801 0.0000
C5 1.6635 -1.1425 0.0000   -0.4365 1.9703 0.0000
C6 1.3401 0.2133 0.0000   0.6996 1.1627 0.0000
N7 -0.2479 2.0381 0.0000   1.7969 -0.9931 0.0000
O8 -1.4913 2.3250 0.0000   1.5974 -2.2534 0.0000
H9 -2.0427 0.0149 0.0000   -0.7511 -1.8997 0.0000
H10 -1.4887 -2.4463 0.0000   -2.8258 -0.4643 0.0000
H11 0.8901 -3.1516 0.0000   -2.5890 2.0055 0.0000
H12 2.7002 -1.4560 0.0000   -0.3389 3.0489 0.0000
H13 2.1033 0.9815 0.0000   1.6977 1.5827 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3990 2.4096 2.7770 2.4128 1.3962 1.4542 2.2764 2.1263 3.3952 3.8607 3.3969 2.1367
C2 1.3990 1.3884 2.4148 2.8023 2.4298 2.5093 2.7138 1.0816 2.1489 3.3944 3.8853 3.3981
C3 2.4096 1.3884 1.4031 2.4321 2.7994 3.7651 4.1006 2.1750 1.0834 2.1565 3.4129 3.8817
C4 2.7770 2.4148 1.4031 1.3981 2.4133 4.2294 4.9093 3.4153 2.1588 1.0838 2.1560 3.4076
C5 2.4128 2.8023 2.4321 1.3981 1.3939 3.7108 4.6879 3.8827 3.4112 2.1528 1.0830 2.1691
C6 1.3962 2.4298 2.7994 2.4133 1.3939 2.4190 3.5321 3.3886 3.8828 3.3949 2.1532 1.0828
N7 1.4542 2.5093 3.7651 4.2294 3.7108 2.4190 1.2760 2.7045 4.6529 5.3130 4.5716 2.5777
O8 2.2764 2.7138 4.1006 4.9093 4.6879 3.5321 1.2760 2.3750 4.7713 5.9720 5.6449 3.8374
H9 2.1263 1.0816 2.1750 3.4153 3.8827 3.3886 2.7045 2.3750 2.5228 4.3160 4.9657 4.2571
H10 3.3952 2.1489 1.0834 2.1588 3.4112 3.8828 4.6529 4.7713 2.5228 2.4811 4.3044 4.9651
H11 3.8607 3.3944 2.1565 1.0838 2.1528 3.3949 5.3130 5.9720 4.3160 2.4811 2.4802 4.3075
H12 3.3969 3.8853 3.4129 2.1560 1.0830 2.1532 4.5716 5.6449 4.9657 4.3044 2.4802 2.5095
H13 2.1367 3.3981 3.8817 3.4076 2.1691 1.0828 2.5777 3.8374 4.2571 4.9651 4.3075 2.5095
Maximum atom distance is 5.9720Å 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 119.636 C1 C6 C5 119.714
C1 N7 O8 112.812 C2 C1 C6 120.745
C2 C1 N7 123.141 C2 C3 C4 119.774
C3 C4 C5 120.509 C4 C5 C6 119.621
C6 C1 N7 116.114
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 117.424 C1 C6 H13 118.516
C2 C3 H10 120.271 C3 C2 H9 122.940
C3 C4 H11 119.706 C4 C3 H10 119.955
C4 C5 H12 120.139 C5 C4 H11 119.785
C5 C6 H13 121.770 C6 C5 H12 120.239

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