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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

B3LYPultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5999 0.0000   0.5569 -0.2230 0.0000
C2 -1.0540 -0.3251 0.0000   -0.6936 -0.8576 0.0000
C3 -0.7606 -1.6825 0.0000   -1.8447 -0.0807 0.0000
C4 0.5747 -2.1126 0.0000   -1.7476 1.3188 0.0000
C5 1.6210 -1.1871 0.0000   -0.4994 1.9461 0.0000
C6 1.3329 0.1767 0.0000   0.6596 1.1717 0.0000
N7 -0.1913 2.0283 0.0000   1.8119 -0.9316 0.0000
O8 -1.3590 2.3910 0.0000   1.7145 -2.1504 0.0000
H9 -2.0730 0.0475 0.0000   -0.7265 -1.9422 0.0000
H10 -1.5640 -2.4140 0.0000   -2.8224 -0.5546 0.0000
H11 0.7961 -3.1765 0.0000   -2.6530 1.9198 0.0000
H12 2.6519 -1.5287 0.0000   -0.4334 3.0302 0.0000
H13 2.1159 0.9295 0.0000   1.6494 1.6188 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.4023 2.4058 2.7727 2.4127 1.3985 1.4412 2.2483 2.1454 3.3955 3.8594 3.4006 2.1414
C2 1.4023 1.3888 2.4182 2.8104 2.4391 2.5065 2.7331 1.0851 2.1503 3.3990 3.8965 3.4091
C3 2.4058 1.3888 1.4028 2.4326 2.8000 3.7543 4.1172 2.1716 1.0865 2.1576 3.4160 3.8855
C4 2.7727 2.4182 1.4028 1.3970 2.4116 4.2112 4.9011 3.4171 2.1598 1.0867 2.1578 3.4102
C5 2.4127 2.8104 2.4326 1.3970 1.3939 3.6910 4.6565 3.8949 3.4132 2.1537 1.0861 2.1736
C6 1.3985 2.4391 2.8000 2.4116 1.3939 2.3982 3.4856 3.4084 3.8864 3.3960 2.1560 1.0861
N7 1.4412 2.5065 3.7543 4.2112 3.6910 2.3982 1.2227 2.7321 4.6496 5.2977 4.5537 2.5555
O8 2.2483 2.7331 4.1172 4.9011 4.6565 3.4856 1.2227 2.4498 4.8093 5.9700 5.6082 3.7697
H9 2.1454 1.0851 2.1716 3.4171 3.8949 3.4084 2.7321 2.4498 2.5136 4.3159 4.9810 4.2808
H10 3.3955 2.1503 1.0865 2.1598 3.4132 3.8864 4.6496 4.8093 2.5136 2.4802 4.3079 4.9720
H11 3.8594 3.3990 2.1576 1.0867 2.1537 3.3960 5.2977 5.9700 4.3159 2.4802 2.4818 4.3130
H12 3.4006 3.8965 3.4160 2.1578 1.0861 2.1560 4.5537 5.6082 4.9810 4.3079 2.4818 2.5160
H13 2.1414 3.4091 3.8855 3.4102 2.1736 1.0861 2.5555 3.7697 4.2808 4.9720 4.3130 2.5160
Maximum atom distance is 5.9700Å 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 119.076 C1 C6 C5 119.541
C1 N7 O8 114.880 C2 C1 C6 121.117
C2 C1 N7 123.643 C2 C3 C4 120.047
C3 C4 C5 120.653 C4 C5 C6 119.566
C6 C1 N7 115.240
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.644 C1 C6 H13 118.514
C2 C3 H10 120.123 C3 C2 H9 122.280
C3 C4 H11 119.607 C4 C3 H10 119.830
C4 C5 H12 120.169 C5 C4 H11 119.739
C5 C6 H13 121.945 C6 C5 H12 120.265

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