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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

mPW1PW91/6-311G**


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   0.5380 -0.2545 0.0000
C2 -1.0497 -0.3224 0.0000   -0.7403 -0.8110 0.0000
C3 -0.7594 -1.6741 0.0000   -1.8380 0.0294 0.0000
C4 0.5690 -2.1027 0.0000   -1.6574 1.4135 0.0000
C5 1.6111 -1.1831 0.0000   -0.3805 1.9623 0.0000
C6 1.3250 0.1748 0.0000   0.7246 1.1230 0.0000
N7 -0.1926 2.0197 0.0000   1.7434 -1.0378 0.0000
O8 -1.3415 2.3808 0.0000   1.5785 -2.2307 0.0000
H9 -2.0657 0.0520 0.0000   -0.8363 -1.8895 0.0000
H10 -1.5613 -2.4026 0.0000   -2.8395 -0.3839 0.0000
H11 0.7887 -3.1639 0.0000   -2.5228 2.0659 0.0000
H12 2.6387 -1.5249 0.0000   -0.2500 3.0374 0.0000
H13 2.1040 0.9279 0.0000   1.7385 1.5051 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3942 2.3930 2.7572 2.3996 1.3901 1.4375 2.2334 2.1359 3.3800 3.8410 3.3849 2.1301
C2 1.3942 1.3825 2.4062 2.7966 2.4262 2.4940 2.7189 1.0828 2.1422 3.3844 3.8795 3.3925
C3 2.3930 1.3825 1.3959 2.4209 2.7863 3.7370 4.0964 2.1646 1.0834 2.1486 3.4014 3.8690
C4 2.7572 2.4062 1.3959 1.3899 2.3997 4.1922 4.8736 3.4036 2.1513 1.0837 2.1489 3.3971
C5 2.3996 2.7966 2.4209 1.3899 1.3877 3.6758 4.6281 3.8787 3.3987 2.1448 1.0829 2.1677
C6 1.3901 2.4262 2.7863 2.3997 1.3877 2.3889 3.4607 3.3929 3.8696 3.3815 2.1482 1.0834
N7 1.4375 2.4940 3.7370 4.1922 3.6758 2.3889 1.2043 2.7167 4.6293 5.2757 4.5366 2.5429
O8 2.2334 2.7189 4.0964 4.8736 4.6281 3.4607 1.2043 2.4388 4.7884 5.9398 5.5764 3.7393
H9 2.1359 1.0828 2.1646 3.4036 3.8787 3.3929 2.7167 2.4388 2.5059 4.3000 4.9616 4.2606
H10 3.3800 2.1422 1.0834 2.1513 3.3987 3.8696 4.6293 4.7884 2.5059 2.4703 4.2907 4.9524
H11 3.8410 3.3844 2.1486 1.0837 2.1448 3.3815 5.2757 5.9398 4.3000 2.4703 2.4716 4.2980
H12 3.3849 3.8795 3.4014 2.1489 1.0829 2.1482 4.5366 5.5764 4.9616 4.2907 2.4716 2.5104
H13 2.1301 3.3925 3.8690 3.3971 2.1677 1.0834 2.5429 3.7393 4.2606 4.9524 4.2980 2.5104
Maximum atom distance is 5.9398Å 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 119.037 C1 C6 C5 119.501
C1 N7 O8 115.145 C2 C1 C6 121.240
C2 C1 N7 123.458 C2 C3 C4 120.005
C3 C4 C5 120.689 C4 C5 C6 119.528
C6 C1 N7 115.302
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.613 C1 C6 H13 118.368
C2 C3 H10 120.135 C3 C2 H9 122.351
C3 C4 H11 119.582 C4 C3 H10 119.860
C4 C5 H12 120.175 C5 C4 H11 119.728
C5 C6 H13 122.131 C6 C5 H12 120.297

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