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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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5987 0.0000   0.5564 -0.2210 0.0000
C2 -1.0526 -0.3258 0.0000   -0.6913 -0.8580 0.0000
C3 -0.7548 -1.6829 0.0000   -1.8426 -0.0804 0.0000
C4 0.5808 -2.1100 0.0000   -1.7467 1.3185 0.0000
C5 1.6244 -1.1819 0.0000   -0.4990 1.9459 0.0000
C6 1.3334 0.1815 0.0000   0.6607 1.1723 0.0000
N7 -0.1936 2.0267 0.0000   1.8122 -0.9279 0.0000
O8 -1.3722 2.3832 0.0000   1.7085 -2.1549 0.0000
H9 -2.0720 0.0426 0.0000   -0.7251 -1.9414 0.0000
H10 -1.5556 -2.4151 0.0000   -2.8187 -0.5545 0.0000
H11 0.8044 -3.1721 0.0000   -2.6513 1.9183 0.0000
H12 2.6549 -1.5206 0.0000   -0.4334 3.0287 0.0000
H13 2.1138 0.9352 0.0000   1.6493 1.6194 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.4010 2.4032 2.7702 2.4103 1.3971 1.4411 2.2510 2.1453 3.3916 3.8556 3.3971 2.1404
C2 1.4010 1.3893 2.4189 2.8105 2.4393 2.5045 2.7278 1.0839 2.1489 3.3984 3.8953 3.4082
C3 2.4032 1.3893 1.4022 2.4313 2.7993 3.7518 4.1126 2.1707 1.0851 2.1561 3.4135 3.8836
C4 2.7702 2.4189 1.4022 1.3966 2.4118 4.2085 4.8992 3.4162 2.1580 1.0854 2.1563 3.4093
C5 2.4103 2.8105 2.4313 1.3966 1.3941 3.6879 4.6572 3.8939 3.4107 2.1525 1.0847 2.1729
C6 1.3971 2.4393 2.7993 2.4118 1.3941 2.3951 3.4882 3.4082 3.8843 3.3950 2.1549 1.0850
N7 1.4411 2.5045 3.7518 4.2085 3.6879 2.3951 1.2313 2.7322 4.6459 5.2937 4.5495 2.5526
O8 2.2510 2.7278 4.1126 4.8992 4.6572 3.4882 1.2313 2.4430 4.8017 5.9664 5.6087 3.7747
H9 2.1453 1.0839 2.1707 3.4162 3.8939 3.4082 2.7322 2.4430 2.5113 4.3136 4.9786 4.2799
H10 3.3916 2.1489 1.0851 2.1580 3.4107 3.8843 4.6459 4.8017 2.5113 2.4784 4.3045 4.9688
H11 3.8556 3.3984 2.1561 1.0854 2.1525 3.3950 5.2937 5.9664 4.3136 2.4784 2.4802 4.3109
H12 3.3971 3.8953 3.4135 2.1563 1.0847 2.1549 4.5495 5.6087 4.9786 4.3045 2.4802 2.5147
H13 2.1404 3.4082 3.8836 3.4093 2.1729 1.0850 2.5526 3.7747 4.2799 4.9688 4.3109 2.5147
Maximum atom distance is 5.9664Å 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 118.917 C1 C6 C5 119.426
C1 N7 O8 114.547 C2 C1 C6 121.329
C2 C1 N7 123.574 C2 C3 C4 120.112
C3 C4 C5 120.621 C4 C5 C6 119.595
C6 C1 N7 115.097
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.835 C1 C6 H13 118.620
C2 C3 H10 120.059 C3 C2 H9 122.248
C3 C4 H11 119.625 C4 C3 H10 119.828
C4 C5 H12 120.161 C5 C4 H11 119.754
C5 C6 H13 121.953 C6 C5 H12 120.244

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