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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

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5952 0.0000   0.5516 -0.2235 0.0000
C2 -1.0515 -0.3289 0.0000   -0.6998 -0.8510 0.0000
C3 -0.7478 -1.6872 0.0000   -1.8446 -0.0594 0.0000
C4 0.5894 -2.1114 0.0000   -1.7354 1.3393 0.0000
C5 1.6294 -1.1791 0.0000   -0.4808 1.9529 0.0000
C6 1.3332 0.1866 0.0000   0.6736 1.1655 0.0000
N7 -0.2037 2.0377 0.0000   1.8121 -0.9541 0.0000
O8 -1.3827 2.3781 0.0000   1.6847 -2.1746 0.0000
H9 -2.0774 0.0309 0.0000   -0.7516 -1.9369 0.0000
H10 -1.5500 -2.4234 0.0000   -2.8281 -0.5263 0.0000
H11 0.8171 -3.1763 0.0000   -2.6369 1.9502 0.0000
H12 2.6651 -1.5137 0.0000   -0.4019 3.0385 0.0000
H13 2.1166 0.9426 0.0000   1.6685 1.6076 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3999 2.4017 2.7700 2.4089 1.3944 1.4569 2.2563 2.1526 3.3932 3.8590 3.3985 2.1449
C2 1.3999 1.3918 2.4228 2.8125 2.4398 2.5139 2.7272 1.0871 2.1529 3.4058 3.9009 3.4137
C3 2.4017 1.3918 1.4029 2.4309 2.8003 3.7645 4.1146 2.1725 1.0887 2.1602 3.4173 3.8885
C4 2.7700 2.4228 1.4029 1.3966 2.4153 4.2242 4.9035 3.4207 2.1620 1.0890 2.1600 3.4145
C5 2.4089 2.8125 2.4309 1.3966 1.3974 3.7025 4.6611 3.8992 3.4141 2.1561 1.0884 2.1769
C6 1.3944 2.4398 2.8003 2.4153 1.3974 2.4060 3.4898 3.4141 3.8890 3.4023 2.1598 1.0887
N7 1.4569 2.5139 3.7645 4.2242 3.7025 2.4060 1.2271 2.7455 4.6598 5.3131 4.5654 2.5657
O8 2.2563 2.7272 4.1146 4.9035 4.6611 3.4898 1.2271 2.4479 4.8044 5.9742 5.6152 3.7822
H9 2.1526 1.0871 2.1725 3.4207 3.8992 3.4141 2.7455 2.4479 2.5103 4.3202 4.9877 4.2919
H10 3.3932 2.1529 1.0887 2.1620 3.4141 3.8890 4.6598 4.8044 2.5103 2.4839 4.3121 4.9772
H11 3.8590 3.4058 2.1602 1.0890 2.1561 3.4023 5.3131 5.9742 4.3202 2.4839 2.4859 4.3190
H12 3.3985 3.9009 3.4173 2.1600 1.0884 2.1598 4.5654 5.6152 4.9877 4.3121 2.4859 2.5168
H13 2.1449 3.4137 3.8885 3.4145 2.1769 1.0887 2.5657 3.7822 4.2919 4.9772 4.3190 2.5168
Maximum atom distance is 5.9742Å 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 118.704 C1 C6 C5 119.275
C1 N7 O8 114.141 C2 C1 C6 121.653
C2 C1 N7 123.271 C2 C3 C4 120.202
C3 C4 C5 120.527 C4 C5 C6 119.638
C6 C1 N7 115.076
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.363 C1 C6 H13 118.978
C2 C3 H10 119.940 C3 C2 H9 121.933
C3 C4 H11 119.665 C4 C3 H10 119.858
C4 C5 H12 120.223 C5 C4 H11 119.808
C5 C6 H13 121.747 C6 C5 H12 120.138

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