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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

B3LYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5997 0.0000   0.5559 -0.2249 0.0000
C2 -1.0166 -0.3828 0.0000   -0.7361 -0.7989 0.0000
C3 -0.6652 -1.7440 0.0000   -1.8662 0.0373 0.0000
C4 0.6972 -2.1190 0.0000   -1.7029 1.4409 0.0000
C5 1.7096 -1.1360 0.0000   -0.4121 2.0108 0.0000
C6 1.3639 0.2297 0.0000   0.7244 1.1782 0.0000
N7 -0.3135 2.1246 0.0000   1.8520 -1.0873 0.0000
O8 -1.5871 2.3274 0.0000   1.5624 -2.3441 0.0000
H9 -2.0664 -0.0530 0.0000   -0.8240 -1.8957 0.0000
H10 -1.4468 -2.5163 0.0000   -2.8752 -0.3976 0.0000
H11 0.9697 -3.1835 0.0000   -2.5876 2.0927 0.0000
H12 2.7662 -1.4366 0.0000   -0.2944 3.1030 0.0000
H13 2.1361 1.0122 0.0000   1.7393 1.6007 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.4138 2.4363 2.8066 2.4362 1.4132 1.5568 2.3461 2.1670 3.4354 3.9055 3.4348 2.1756
C2 1.4138 1.4059 2.4396 2.8283 2.4580 2.6041 2.7696 1.1003 2.1764 3.4336 3.9268 3.4476
C3 2.4363 1.4059 1.4130 2.4514 2.8307 3.8846 4.1745 2.1960 1.0987 2.1783 3.4452 3.9299
C4 2.8066 2.4396 1.4130 1.4111 2.4415 4.3623 4.9988 3.4504 2.1804 1.0988 2.1787 3.4460
C5 2.4362 2.8283 2.4514 1.4111 1.4088 3.8373 4.7816 3.9282 3.4449 2.1770 1.0985 2.1901
C6 1.4132 2.4580 2.8307 2.4415 1.4088 2.5307 3.6206 3.4419 3.9294 3.4359 2.1778 1.0994
N7 1.5568 2.6041 3.8846 4.3623 3.8373 2.5307 1.2897 2.7955 4.7773 5.4610 4.7081 2.6904
O8 2.3461 2.7696 4.1745 4.9988 4.7816 3.6206 1.2897 2.4282 4.8457 6.0751 5.7549 3.9487
H9 2.1670 1.1003 2.1960 3.4504 3.9282 3.4419 2.7955 2.4282 2.5399 4.3609 5.0267 4.3354
H10 3.4354 2.1764 1.0987 2.1804 3.4449 3.9294 4.7773 4.8457 2.5399 2.5069 4.3491 5.0286
H11 3.9055 3.4336 2.1783 1.0988 2.1770 3.4359 5.4610 6.0751 4.3609 2.5069 2.5058 4.3548
H12 3.4348 3.9268 3.4452 2.1787 1.0985 2.1778 4.7081 5.7549 5.0267 4.3491 2.5058 2.5285
H13 2.1756 3.4476 3.9299 3.4460 2.1901 1.0994 2.6904 3.9487 4.3354 5.0286 4.3548 2.5285
Maximum atom distance is 6.0751Å 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 119.547 C1 C6 C5 119.380
C1 N7 O8 110.662 C2 C1 C6 120.803
C2 C1 N7 122.404 C2 C3 C4 119.863
C3 C4 C5 120.456 C4 C5 C6 119.952
C6 C1 N7 116.793
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.542 C1 C6 H13 119.449
C2 C3 H10 120.182 C3 C2 H9 121.911
C3 C4 H11 119.749 C4 C3 H10 119.955
C4 C5 H12 119.968 C5 C4 H11 119.795
C5 C6 H13 121.172 C6 C5 H12 120.080

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