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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

mPW1PW91/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5972 0.0000   0.5532 -0.2248 0.0000
C2 -1.0562 -0.3200 0.0000   -0.6941 -0.8580 0.0000
C3 -0.7658 -1.6755 0.0000   -1.8405 -0.0786 0.0000
C4 0.5653 -2.1085 0.0000   -1.7404 1.3176 0.0000
C5 1.6122 -1.1886 0.0000   -0.4942 1.9411 0.0000
C6 1.3289 0.1736 0.0000   0.6612 1.1658 0.0000
N7 -0.1841 2.0193 0.0000   1.8014 -0.9308 0.0000
O8 -1.3389 2.3913 0.0000   1.7113 -2.1407 0.0000
H9 -2.0750 0.0507 0.0000   -0.7343 -1.9414 0.0000
H10 -1.5697 -2.4038 0.0000   -2.8179 -0.5491 0.0000
H11 0.7828 -3.1715 0.0000   -2.6434 1.9193 0.0000
H12 2.6403 -1.5331 0.0000   -0.4262 3.0233 0.0000
H13 2.1138 0.9226 0.0000   1.6506 1.6109 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3988 2.3982 2.7641 2.4059 1.3948 1.4340 2.2386 2.1458 3.3867 3.8491 3.3926 2.1387
C2 1.3988 1.3863 2.4141 2.8062 2.4356 2.4966 2.7260 1.0841 2.1461 3.3930 3.8905 3.4049
C3 2.3982 1.3863 1.3997 2.4273 2.7941 3.7403 4.1070 2.1665 1.0847 2.1531 3.4091 3.8784
C4 2.7641 2.4141 1.3997 1.3935 2.4065 4.1953 4.8861 3.4107 2.1554 1.0850 2.1533 3.4037
C5 2.4059 2.8062 2.4273 1.3935 1.3914 3.6766 4.6395 3.8899 3.4060 2.1493 1.0843 2.1700
C6 1.3948 2.4356 2.7941 2.4065 1.3914 2.3866 3.4692 3.4061 3.8788 3.3894 2.1524 1.0849
N7 1.4340 2.4966 3.7403 4.1953 3.6766 2.3866 1.2132 2.7297 4.6350 5.2801 4.5384 2.5462
O8 2.2386 2.7260 4.1070 4.8861 4.6395 3.4692 1.2132 2.4537 4.8006 5.9537 5.5888 3.7521
H9 2.1458 1.0841 2.1665 3.4107 3.8899 3.4061 2.7297 2.4537 2.5059 4.3069 4.9742 4.2786
H10 3.3867 2.1461 1.0847 2.1554 3.4060 3.8788 4.6350 4.8006 2.5059 2.4746 4.2991 4.9632
H11 3.8491 3.3930 2.1531 1.0850 2.1493 3.3894 5.2801 5.9537 4.3069 2.4746 2.4769 4.3050
H12 3.3926 3.8905 3.4091 2.1533 1.0843 2.1524 4.5384 5.5888 4.9742 4.2991 2.4769 2.5115
H13 2.1387 3.4049 3.8784 3.4037 2.1700 1.0849 2.5462 3.7521 4.2786 4.9632 4.3050 2.5115
Maximum atom distance is 5.9537Å 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 118.879 C1 C6 C5 119.424
C1 N7 O8 115.231 C2 C1 C6 121.350
C2 C1 N7 123.596 C2 C3 C4 120.110
C3 C4 C5 120.678 C4 C5 C6 119.559
C6 C1 N7 115.054
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.036 C1 C6 H13 118.664
C2 C3 H10 120.080 C3 C2 H9 122.085
C3 C4 H11 119.578 C4 C3 H10 119.810
C4 C5 H12 120.174 C5 C4 H11 119.744
C5 C6 H13 121.911 C6 C5 H12 120.268

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