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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

HF/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5908 0.0000   -0.0028 0.5903 0.0246
C2 -1.0491 -0.3164 0.0000   1.0506 -0.3111 -0.0133
C3 -0.7657 -1.6626 0.0000   0.7736 -1.6575 -0.0694
C4 0.5534 -2.0975 0.0000   -0.5434 -2.0983 -0.0873
C5 1.5913 -1.1888 0.0000   -1.5856 -1.1953 -0.0493
C6 1.3115 0.1666 0.0000   -1.3122 0.1602 0.0071
N7 -0.1871 2.0136 0.0000   0.1775 2.0128 0.0839
O8 -1.2980 2.3841 0.0000   1.2866 2.3882 0.0992
H9 -2.0594 0.0381 0.0000   2.0592 0.0479 0.0013
H10 -1.5646 -2.3783 0.0000   1.5759 -2.3688 -0.0993
H11 0.7652 -3.1496 0.0000   -0.7501 -3.1505 -0.1312
H12 2.6083 -1.5289 0.0000   -2.6010 -1.5401 -0.0634
H13 2.0960 0.8980 0.0000   -2.1002 0.8872 0.0377
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3870 2.3799 2.7447 2.3873 1.3783 1.4351 2.2137 2.1323 3.3562 3.8179 3.3610 2.1183
C2 1.3870 1.3757 2.3960 2.7808 2.4095 2.4844 2.7119 1.0707 2.1254 3.3643 3.8532 3.3714
C3 2.3799 1.3757 1.3890 2.4042 2.7678 3.7215 4.0815 2.1369 1.0726 2.1342 3.3766 3.8400
C4 2.7447 2.3960 1.3890 1.3795 2.3877 4.1773 4.8490 3.3747 2.1365 1.0732 2.1321 3.3693
C5 2.3873 2.7808 2.4042 1.3795 1.3840 3.6631 4.5950 3.8514 3.3726 2.1278 1.0724 2.1469
C6 1.3783 2.4095 2.7678 2.3877 1.3840 2.3785 3.4244 3.3733 3.8404 3.3610 2.1347 1.0725
N7 1.4351 2.4844 3.7215 4.1773 3.6631 2.3785 1.1710 2.7218 4.6029 5.2503 4.5127 2.5411
O8 2.2137 2.7119 4.0815 4.8490 4.5950 3.4244 1.1710 2.4664 4.7699 5.9058 5.5291 3.7051
H9 2.1323 1.0707 2.1369 3.3747 3.8514 3.3733 2.7218 2.4664 2.4666 4.2591 4.9238 4.2434
H10 3.3562 2.1254 1.0726 2.1365 3.3726 3.8404 4.6029 4.7699 2.4666 2.4541 4.2584 4.9126
H11 3.8179 3.3643 2.1342 1.0732 2.1278 3.3610 5.2503 5.9058 4.2591 2.4541 2.4543 4.2608
H12 3.3610 3.8532 3.3766 2.1321 1.0724 2.1347 4.5127 5.5291 4.9238 4.2584 2.4543 2.4804
H13 2.1183 3.3714 3.8400 3.3693 2.1469 1.0725 2.5411 3.7051 4.2434 4.9126 4.2608 2.4804
Maximum atom distance is 5.9058Å 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 118.961 C1 C6 C5 119.590
C1 N7 O8 115.934 C2 C1 C6 121.225
C2 C1 N7 123.360 C2 C3 C4 120.140
C3 C4 C5 120.546 C4 C5 C6 119.539
C6 C1 N7 115.415
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.810 C1 C6 H13 119.086
C2 C3 H10 119.968 C3 C2 H9 121.229
C3 C4 H11 119.628 C4 C3 H10 119.892
C4 C5 H12 120.301 C5 C4 H11 119.827
C5 C6 H13 121.325 C6 C5 H12 120.161

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