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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

MP2=FULL/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5921 0.0000   0.5465 -0.2280 0.0000
C2 -1.0541 -0.3183 0.0000   -0.6996 -0.8503 0.0000
C3 -0.7559 -1.6704 0.0000   -1.8327 -0.0545 0.0000
C4 0.5694 -2.1055 0.0000   -1.7240 1.3362 0.0000
C5 1.6083 -1.1814 0.0000   -0.4712 1.9391 0.0000
C6 1.3271 0.1780 0.0000   0.6752 1.1563 0.0000
N7 -0.1823 2.0150 0.0000   1.7895 -0.9440 0.0000
O8 -1.3490 2.3796 0.0000   1.6768 -2.1612 0.0000
H9 -2.0711 0.0457 0.0000   -0.7552 -1.9291 0.0000
H10 -1.5571 -2.3966 0.0000   -2.8113 -0.5144 0.0000
H11 0.7883 -3.1640 0.0000   -2.6166 1.9456 0.0000
H12 2.6341 -1.5221 0.0000   -0.3907 3.0171 0.0000
H13 2.1054 0.9284 0.0000   1.6674 1.5857 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3928 2.3855 2.7571 2.3941 1.3902 1.4345 2.2395 2.1420 3.3700 3.8379 3.3776 2.1321
C2 1.3928 1.3847 2.4146 2.7988 2.4324 2.4908 2.7140 1.0802 2.1383 3.3900 3.8797 3.3966
C3 2.3855 1.3847 1.3949 2.4142 2.7849 3.7298 4.0933 2.1622 1.0813 2.1483 3.3932 3.8654
C4 2.7571 2.4146 1.3949 1.3904 2.4059 4.1885 4.8782 3.4059 2.1464 1.0808 2.1455 3.4005
C5 2.3941 2.7988 2.4142 1.3904 1.3881 3.6637 4.6289 3.8786 3.3906 2.1454 1.0809 2.1675
C6 1.3902 2.4324 2.7849 2.4059 1.3881 2.3776 3.4654 3.4008 3.8662 3.3851 2.1444 1.0811
N7 1.4345 2.4908 3.7298 4.1885 3.6637 2.3776 1.2224 2.7287 4.6208 5.2691 4.5214 2.5327
O8 2.2395 2.7140 4.0933 4.8782 4.6289 3.4654 1.2224 2.4430 4.7808 5.9414 5.5757 3.7470
H9 2.1420 1.0802 2.1622 3.4059 3.8786 3.4008 2.7287 2.4430 2.4958 4.2987 4.9596 4.2688
H10 3.3700 2.1383 1.0813 2.1464 3.3906 3.8662 4.6208 4.7808 2.4958 2.4678 4.2815 4.9467
H11 3.8379 3.3900 2.1483 1.0808 2.1454 3.3851 5.2691 5.9414 4.2987 2.4678 2.4704 4.2991
H12 3.3776 3.8797 3.3932 2.1455 1.0809 2.1444 4.5214 5.5757 4.9596 4.2815 2.4704 2.5068
H13 2.1321 3.3966 3.8654 3.4005 2.1675 1.0811 2.5327 3.7470 4.2688 4.9467 4.2991 2.5068
Maximum atom distance is 5.9414Å 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 118.378 C1 C6 C5 119.016
C1 N7 O8 114.658 C2 C1 C6 121.853
C2 C1 N7 123.514 C2 C3 C4 120.611
C3 C4 C5 120.171 C4 C5 C6 119.971
C6 C1 N7 114.632
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.491 C1 C6 H13 118.716
C2 C3 H10 119.749 C3 C2 H9 122.131
C3 C4 H11 119.856 C4 C3 H10 119.640
C4 C5 H12 119.971 C5 C4 H11 119.973
C5 C6 H13 122.269 C6 C5 H12 120.058

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