return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5940 0.0000   0.5538 -0.2150 0.0000
C2 -1.0499 -0.3163 0.0000   -0.6748 -0.8642 0.0000
C3 -0.7665 -1.6656 0.0000   -1.8301 -0.1117 0.0000
C4 0.5550 -2.1007 0.0000   -1.7574 1.2777 0.0000
C5 1.5952 -1.1894 0.0000   -0.5315 1.9175 0.0000
C6 1.3142 0.1680 0.0000   0.6322 1.1643 0.0000
N7 -0.1886 2.0170 0.0000   1.8121 -0.9058 0.0000
O8 -1.3026 2.3831 0.0000   1.7501 -2.0768 0.0000
H9 -2.0610 0.0412 0.0000   -0.7076 -1.9362 0.0000
H10 -1.5672 -2.3823 0.0000   -2.7881 -0.5988 0.0000
H11 0.7678 -3.1547 0.0000   -2.6629 1.8575 0.0000
H12 2.6143 -1.5299 0.0000   -0.4800 2.9908 0.0000
H13 2.0986 0.9020 0.0000   1.6004 1.6299 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3896 2.3861 2.7513 2.3928 1.3815 1.4354 2.2130 2.1339 3.3638 3.8265 3.3683 2.1211
C2 1.3896 1.3787 2.3999 2.7854 2.4131 2.4872 2.7112 1.0725 2.1298 3.3705 3.8599 3.3760
C3 2.3861 1.3787 1.3913 2.4092 2.7733 3.7277 4.0840 2.1422 1.0747 2.1381 3.3835 3.8473
C4 2.7513 2.3999 1.3913 1.3829 2.3923 4.1843 4.8533 3.3810 2.1409 1.0752 2.1369 3.3762
C5 2.3928 2.7854 2.4092 1.3829 1.3862 3.6692 4.6000 3.8578 3.3800 2.1323 1.0744 2.1512
C6 1.3815 2.4131 2.7733 2.3923 1.3862 2.3827 3.4284 3.3776 3.8479 3.3673 2.1384 1.0743
N7 1.4354 2.4872 3.7277 4.1843 3.6692 2.3827 1.1727 2.7222 4.6103 5.2594 4.5207 2.5445
O8 2.2130 2.7112 4.0840 4.8533 4.6000 3.4284 1.1727 2.4616 4.7727 5.9121 5.5365 3.7097
H9 2.1339 1.0725 2.1422 3.3810 3.8578 3.3776 2.7222 2.4616 2.4733 4.2680 4.9322 4.2478
H10 3.3638 2.1298 1.0747 2.1409 3.3800 3.8479 4.6103 4.7727 2.4733 2.4595 4.2676 4.9220
H11 3.8265 3.3705 2.1381 1.0752 2.1323 3.3673 5.2594 5.9121 4.2680 2.4595 2.4596 4.2694
H12 3.3683 3.8599 3.3835 2.1369 1.0744 2.1384 4.5207 5.5365 4.9322 4.2676 2.4596 2.4859
H13 2.1211 3.3760 3.8473 3.3762 2.1512 1.0743 2.5445 3.7097 4.2478 4.9220 4.2694 2.4859
Maximum atom distance is 5.9121Å 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 119.068 C1 C6 C5 119.661
C1 N7 O8 115.736 C2 C1 C6 121.108
C2 C1 N7 123.381 C2 C3 C4 120.085
C3 C4 C5 120.555 C4 C5 C6 119.524
C6 C1 N7 115.511
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.602 C1 C6 H13 118.939
C2 C3 H10 119.971 C3 C2 H9 121.330
C3 C4 H11 119.638 C4 C3 H10 119.945
C4 C5 H12 120.308 C5 C4 H11 119.807
C5 C6 H13 121.401 C6 C5 H12 120.169

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