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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

MP3=FULL/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6034 0.0000   0.5609 -0.2224 0.0000
C2 -1.0330 -0.3468 0.0000   -0.7032 -0.8324 0.0000
C3 -0.7110 -1.7065 0.0000   -1.8484 -0.0319 0.0000
C4 0.6387 -2.1120 0.0000   -1.7279 1.3723 0.0000
C5 1.6641 -1.1545 0.0000   -0.4598 1.9725 0.0000
C6 1.3418 0.2117 0.0000   0.6914 1.1693 0.0000
N7 -0.2425 2.0595 0.0000   1.8251 -0.9847 0.0000
O8 -1.4809 2.3402 0.0000   1.6295 -2.2392 0.0000
H9 -2.0587 0.0036 0.0000   -0.7555 -1.9151 0.0000
H10 -1.5013 -2.4517 0.0000   -2.8325 -0.4918 0.0000
H11 0.8846 -3.1703 0.0000   -2.6209 1.9910 0.0000
H12 2.7039 -1.4679 0.0000   -0.3677 3.0546 0.0000
H13 2.1126 0.9766 0.0000   1.6866 1.6038 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.4035 2.4168 2.7895 2.4206 1.3978 1.4762 2.2824 2.1443 3.4040 3.8760 3.4060 2.1454
C2 1.4035 1.3972 2.4311 2.8154 2.4396 2.5328 2.7241 1.0840 2.1563 3.4131 3.9014 3.4127
C3 2.4168 1.3972 1.4093 2.4383 2.8095 3.7950 4.1192 2.1773 1.0863 2.1654 3.4232 3.8951
C4 2.7895 2.4311 1.4093 1.4030 2.4278 4.2636 4.9310 3.4281 2.1668 1.0865 2.1633 3.4223
C5 2.4206 2.8154 2.4383 1.4030 1.4037 3.7370 4.7014 3.8988 3.4209 2.1612 1.0860 2.1778
C6 1.3978 2.4396 2.8095 2.4278 1.4037 2.4341 3.5353 3.4069 3.8958 3.4127 2.1624 1.0860
N7 1.4762 2.5328 3.7950 4.2636 3.7370 2.4341 1.2697 2.7432 4.6835 5.3499 4.5961 2.5922
O8 2.2824 2.7241 4.1192 4.9310 4.7014 3.5353 1.2697 2.4070 4.7919 5.9968 5.6580 3.8435
H9 2.1443 1.0840 2.1773 3.4281 3.8988 3.4069 2.7432 2.4070 2.5178 4.3286 4.9847 4.2833
H10 3.4040 2.1563 1.0863 2.1668 3.4209 3.8958 4.6835 4.7919 2.5178 2.4918 4.3188 4.9813
H11 3.8760 3.4131 2.1654 1.0865 2.1612 3.4127 5.3499 5.9968 4.3286 2.4918 2.4916 4.3249
H12 3.4060 3.9014 3.4232 2.1633 1.0860 2.1624 4.5961 5.6580 4.9847 4.3188 2.4916 2.5150
H13 2.1454 3.4127 3.8951 3.4223 2.1778 1.0860 2.5922 3.8435 4.2833 4.9813 4.3249 2.5150
Maximum atom distance is 5.9968Å 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 119.286 C1 C6 C5 119.545
C1 N7 O8 112.228 C2 C1 C6 121.117
C2 C1 N7 123.153 C2 C3 C4 120.050
C3 C4 C5 120.235 C4 C5 C6 119.767
C6 C1 N7 115.729
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.526 C1 C6 H13 118.947
C2 C3 H10 119.993 C3 C2 H9 122.188
C3 C4 H11 119.812 C4 C3 H10 119.957
C4 C5 H12 120.190 C5 C4 H11 119.954
C5 C6 H13 121.507 C6 C5 H12 120.044

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