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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=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5976 0.0000   0.5539 -0.2243 0.0000
C2 -1.0565 -0.3204 0.0000   -0.6935 -0.8590 0.0000
C3 -0.7624 -1.6815 0.0000   -1.8447 -0.0754 0.0000
C4 0.5704 -2.1171 0.0000   -1.7481 1.3234 0.0000
C5 1.6173 -1.1904 0.0000   -0.4962 1.9459 0.0000
C6 1.3314 0.1757 0.0000   0.6627 1.1681 0.0000
N7 -0.1820 2.0316 0.0000   1.8147 -0.9314 0.0000
O8 -1.3541 2.3929 0.0000   1.7095 -2.1533 0.0000
H9 -2.0781 0.0458 0.0000   -0.7377 -1.9433 0.0000
H10 -1.5687 -2.4094 0.0000   -2.8221 -0.5495 0.0000
H11 0.7900 -3.1812 0.0000   -2.6519 1.9265 0.0000
H12 2.6481 -1.5322 0.0000   -0.4260 3.0296 0.0000
H13 2.1143 0.9289 0.0000   1.6547 1.6110 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3996 2.4032 2.7739 2.4109 1.3966 1.4455 2.2487 2.1501 3.3916 3.8604 3.3983 2.1401
C2 1.3996 1.3926 2.4238 2.8118 2.4389 2.5093 2.7295 1.0852 2.1510 3.4050 3.8978 3.4080
C3 2.4032 1.3926 1.4021 2.4298 2.7988 3.7582 4.1171 2.1713 1.0863 2.1585 3.4137 3.8845
C4 2.7739 2.4238 1.4021 1.3981 2.4158 4.2163 4.9034 3.4194 2.1590 1.0866 2.1585 3.4149
C5 2.4109 2.8118 2.4298 1.3981 1.3957 3.6903 4.6550 3.8966 3.4113 2.1558 1.0860 2.1768
C6 1.3966 2.4389 2.7988 2.4158 1.3957 2.3947 3.4825 3.4120 3.8851 3.4002 2.1565 1.0864
N7 1.4455 2.5093 3.7582 4.2163 3.6903 2.3947 1.2265 2.7457 4.6525 5.3026 4.5508 2.5474
O8 2.2487 2.7295 4.1171 4.9034 4.6550 3.4825 1.2265 2.4563 4.8071 5.9722 5.6057 3.7647
H9 2.1501 1.0852 2.1713 3.4194 3.8966 3.4120 2.7457 2.4563 2.5075 4.3173 4.9827 4.2844
H10 3.3916 2.1510 1.0863 2.1590 3.4113 3.8851 4.6525 4.8071 2.5075 2.4818 4.3071 4.9708
H11 3.8604 3.4050 2.1585 1.0866 2.1558 3.4002 5.3026 5.9722 4.3173 2.4818 2.4842 4.3181
H12 3.3983 3.8978 3.4137 2.1585 1.0860 2.1565 4.5508 5.6057 4.9827 4.3071 2.4842 2.5183
H13 2.1401 3.4080 3.8845 3.4149 2.1768 1.0864 2.5474 3.7647 4.2844 4.9708 4.3181 2.5183
Maximum atom distance is 5.9722Å 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 118.791 C1 C6 C5 119.400
C1 N7 O8 114.366 C2 C1 C6 121.434
C2 C1 N7 123.752 C2 C3 C4 120.293
C3 C4 C5 120.388 C4 C5 C6 119.695
C6 C1 N7 114.814
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.298 C1 C6 H13 118.527
C2 C3 H10 119.880 C3 C2 H9 121.911
C3 C4 H11 119.763 C4 C3 H10 119.827
C4 C5 H12 120.142 C5 C4 H11 119.849
C5 C6 H13 122.073 C6 C5 H12 120.164

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