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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

MP2/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5951 0.0000   0.5551 -0.2145 0.0000
C2 -1.0517 -0.3239 0.0000   -0.6811 -0.8642 0.0000
C3 -0.7560 -1.6808 0.0000   -1.8403 -0.0995 0.0000
C4 0.5753 -2.1116 0.0000   -1.7623 1.2976 0.0000
C5 1.6167 -1.1852 0.0000   -0.5229 1.9352 0.0000
C6 1.3277 0.1777 0.0000   0.6443 1.1744 0.0000
N7 -0.1962 2.0285 0.0000   1.8215 -0.9141 0.0000
O8 -1.3525 2.3888 0.0000   1.7408 -2.1225 0.0000
H9 -2.0711 0.0363 0.0000   -0.7125 -1.9450 0.0000
H10 -1.5563 -2.4081 0.0000   -2.8072 -0.5838 0.0000
H11 0.7959 -3.1707 0.0000   -2.6708 1.8851 0.0000
H12 2.6439 -1.5220 0.0000   -0.4669 3.0147 0.0000
H13 2.1088 0.9264 0.0000   1.6241 1.6332 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3966 2.3981 2.7671 2.4048 1.3917 1.4469 2.2465 2.1451 3.3825 3.8489 3.3870 2.1347
C2 1.3966 1.3887 2.4172 2.8039 2.4316 2.5031 2.7293 1.0812 2.1444 3.3938 3.8849 3.3988
C3 2.3981 1.3887 1.3993 2.4239 2.7921 3.7513 4.1130 2.1628 1.0814 2.1513 3.4036 3.8736
C4 2.7671 2.4172 1.3993 1.3938 2.4098 4.2114 4.8958 3.4083 2.1521 1.0818 2.1510 3.4031
C5 2.4048 2.8039 2.4239 1.3938 1.3932 3.6898 4.6464 3.8848 3.4005 2.1485 1.0810 2.1681
C6 1.3917 2.4316 2.7921 2.4098 1.3932 2.3974 3.4744 3.4017 3.8735 3.3904 2.1498 1.0820
N7 1.4469 2.5031 3.7513 4.2114 3.6898 2.3974 1.2110 2.7357 4.6404 5.2930 4.5467 2.5550
O8 2.2465 2.7293 4.1130 4.8958 4.6464 3.4744 1.2110 2.4598 4.8012 5.9601 5.5915 3.7575
H9 2.1451 1.0812 2.1628 3.4083 3.8848 3.4017 2.7357 2.4598 2.4980 4.3017 4.9658 4.2736
H10 3.3825 2.1444 1.0814 2.1521 3.4005 3.8735 4.6404 4.8012 2.4980 2.4727 4.2926 4.9550
H11 3.8489 3.3938 2.1513 1.0818 2.1485 3.3904 5.2930 5.9601 4.3017 2.4727 2.4765 4.3023
H12 3.3870 3.8849 3.4036 2.1510 1.0810 2.1498 4.5467 5.5915 4.9658 4.2926 2.4765 2.5062
H13 2.1347 3.3988 3.8736 3.4031 2.1681 1.0820 2.5550 3.7575 4.2736 4.9550 4.3023 2.5062
Maximum atom distance is 5.9601Å 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 118.856 C1 C6 C5 119.422
C1 N7 O8 115.100 C2 C1 C6 121.404
C2 C1 N7 123.352 C2 C3 C4 120.222
C3 C4 C5 120.414 C4 C5 C6 119.683
C6 C1 N7 115.244
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.392 C1 C6 H13 118.769
C2 C3 H10 119.975 C3 C2 H9 121.752
C3 C4 H11 119.697 C4 C3 H10 119.802
C4 C5 H12 120.189 C5 C4 H11 119.889
C5 C6 H13 121.810 C6 C5 H12 120.128

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