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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

CCSD=FULL/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5907 0.0000   0.5482 -0.2200 0.0000
C2 -1.0518 -0.3251 0.0000   -0.6935 -0.8550 0.0000
C3 -0.7564 -1.6803 0.0000   -1.8412 -0.0761 0.0000
C4 0.5733 -2.1110 0.0000   -1.7456 1.3183 0.0000
C5 1.6136 -1.1875 0.0000   -0.5010 1.9398 0.0000
C6 1.3250 0.1750 0.0000   0.6559 1.1645 0.0000
N7 -0.1922 2.0359 0.0000   1.8178 -0.9367 0.0000
O8 -1.3487 2.3910 0.0000   1.7166 -2.1422 0.0000
H9 -2.0724 0.0311 0.0000   -0.7430 -1.9348 0.0000
H10 -1.5574 -2.4078 0.0000   -2.8147 -0.5485 0.0000
H11 0.7935 -3.1706 0.0000   -2.6470 1.9173 0.0000
H12 2.6413 -1.5250 0.0000   -0.4315 3.0193 0.0000
H13 2.1079 0.9221 0.0000   1.6409 1.6128 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3946 2.3937 2.7619 2.4012 1.3887 1.4578 2.2495 2.1466 3.3789 3.8442 3.3843 2.1338
C2 1.3946 1.3871 2.4146 2.8014 2.4288 2.5125 2.7323 1.0809 2.1432 3.3915 3.8832 3.3969
C3 2.3937 1.3871 1.3977 2.4207 2.7882 3.7588 4.1142 2.1589 1.0821 2.1501 3.4013 3.8700
C4 2.7619 2.4146 1.3977 1.3911 2.4064 4.2169 4.8952 3.4041 2.1513 1.0823 2.1495 3.3992
C5 2.4012 2.8014 2.4207 1.3911 1.3927 3.6947 4.6455 3.8822 3.3977 2.1461 1.0817 2.1667
C6 1.3887 2.4288 2.7882 2.4064 1.3927 2.4010 3.4727 3.4004 3.8703 3.3876 2.1501 1.0822
N7 1.4578 2.5125 3.7588 4.2169 3.6947 2.4010 1.2098 2.7484 4.6487 5.2990 4.5507 2.5556
O8 2.2495 2.7323 4.1142 4.8952 4.6455 3.4727 1.2098 2.4684 4.8034 5.9600 5.5907 3.7558
H9 2.1466 1.0809 2.1589 3.4041 3.8822 3.4004 2.7484 2.4684 2.4927 4.2970 4.9639 4.2741
H10 3.3789 2.1432 1.0821 2.1513 3.3977 3.8703 4.6487 4.8034 2.4927 2.4715 4.2906 4.9520
H11 3.8442 3.3915 2.1501 1.0823 2.1461 3.3876 5.2990 5.9600 4.2970 2.4715 2.4744 4.2986
H12 3.3843 3.8832 3.4013 2.1495 1.0817 2.1501 4.5507 5.5907 4.9639 4.2906 2.4744 2.5046
H13 2.1338 3.3969 3.8700 3.3992 2.1667 1.0822 2.5556 3.7558 4.2741 4.9520 4.2986 2.5046
Maximum atom distance is 5.9600Å 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 118.751 C1 C6 C5 119.381
C1 N7 O8 114.650 C2 C1 C6 121.533
C2 C1 N7 123.470 C2 C3 C4 120.243
C3 C4 C5 120.456 C4 C5 C6 119.636
C6 C1 N7 114.997
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.714 C1 C6 H13 118.921
C2 C3 H10 119.949 C3 C2 H9 121.535
C3 C4 H11 119.685 C4 C3 H10 119.807
C4 C5 H12 120.221 C5 C4 H11 119.859
C5 C6 H13 121.698 C6 C5 H12 120.143

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