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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5906 0.0000   0.5506 -0.2136 0.0000
C2 -1.0493 -0.3155 0.0000   -0.6736 -0.8642 0.0000
C3 -0.7670 -1.6611 0.0000   -1.8260 -0.1145 0.0000
C4 0.5506 -2.0969 0.0000   -1.7559 1.2716 0.0000
C5 1.5890 -1.1898 0.0000   -0.5347 1.9117 0.0000
C6 1.3106 0.1645 0.0000   0.6273 1.1625 0.0000
N7 -0.1839 2.0108 0.0000   1.8082 -0.8986 0.0000
O8 -1.2941 2.3868 0.0000   1.7573 -2.0696 0.0000
H9 -2.0587 0.0406 0.0000   -0.7066 -1.9340 0.0000
H10 -1.5665 -2.3758 0.0000   -2.7815 -0.6013 0.0000
H11 0.7614 -3.1490 0.0000   -2.6605 1.8486 0.0000
H12 2.6053 -1.5314 0.0000   -0.4856 2.9827 0.0000
H13 2.0955 0.8952 0.0000   1.5924 1.6300 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3863 2.3787 2.7433 2.3864 1.3782 1.4321 2.2138 2.1309 3.3546 3.8163 3.3601 2.1175
C2 1.3863 1.3748 2.3943 2.7794 2.4082 2.4820 2.7133 1.0704 2.1243 3.3626 3.8515 3.3698
C3 2.3787 1.3748 1.3878 2.4027 2.7658 3.7179 4.0820 2.1364 1.0724 2.1331 3.3748 3.8378
C4 2.7433 2.3943 1.3878 1.3788 2.3857 4.1728 4.8483 3.3730 2.1353 1.0730 2.1312 3.3674
C5 2.3864 2.7794 2.4027 1.3788 1.3826 3.6588 4.5939 3.8496 3.3710 2.1268 1.0721 2.1457
C6 1.3782 2.4082 2.7658 2.3857 1.3826 2.3754 3.4239 3.3716 3.8381 3.3587 2.1335 1.0724
N7 1.4321 2.4820 3.7179 4.1728 3.6588 2.3754 1.1721 2.7196 4.5994 5.2456 4.5085 2.5378
O8 2.2138 2.7133 4.0820 4.8483 4.5939 3.4239 1.1721 2.4676 4.7704 5.9050 5.5278 3.7033
H9 2.1309 1.0704 2.1364 3.3730 3.8496 3.3716 2.7196 2.4676 2.4661 4.2575 4.9217 4.2412
H10 3.3546 2.1243 1.0724 2.1353 3.3710 3.8381 4.5994 4.7704 2.4661 2.4529 4.2564 4.9102
H11 3.8163 3.3626 2.1331 1.0730 2.1268 3.3587 5.2456 5.9050 4.2575 2.4529 2.4529 4.2585
H12 3.3601 3.8515 3.3748 2.1312 1.0721 2.1335 4.5085 5.5278 4.9217 4.2564 2.4529 2.4796
H13 2.1175 3.3698 3.8378 3.3674 2.1457 1.0724 2.5378 3.7033 4.2412 4.9102 4.2585 2.4796
Maximum atom distance is 5.9050Å 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 118.966 C1 C6 C5 119.624
C1 N7 O8 116.087 C2 C1 C6 121.178
C2 C1 N7 123.433 C2 C3 C4 120.149
C3 C4 C5 120.560 C4 C5 C6 119.522
C6 C1 N7 115.388
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.756 C1 C6 H13 119.035
C2 C3 H10 119.953 C3 C2 H9 121.278
C3 C4 H11 119.637 C4 C3 H10 119.898
C4 C5 H12 120.287 C5 C4 H11 119.802
C5 C6 H13 121.340 C6 C5 H12 120.191

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