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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5907 0.0000   0.5477 -0.2212 0.0000
C2 -1.0438 -0.3230 0.0000   -0.6905 -0.8468 0.0000
C3 -0.7499 -1.6718 0.0000   -1.8310 -0.0691 0.0000
C4 0.5753 -2.0979 0.0000   -1.7296 1.3192 0.0000
C5 1.6098 -1.1768 0.0000   -0.4881 1.9334 0.0000
C6 1.3186 0.1788 0.0000   0.6596 1.1556 0.0000
N7 -0.1978 2.0208 0.0000   1.7996 -0.9403 0.0000
O8 -1.3496 2.3689 0.0000   1.6909 -2.1386 0.0000
H9 -2.0558 0.0360 0.0000   -0.7367 -1.9196 0.0000
H10 -1.5452 -2.3958 0.0000   -2.8001 -0.5353 0.0000
H11 0.7961 -3.1506 0.0000   -2.6231 1.9183 0.0000
H12 2.6318 -1.5106 0.0000   -0.4148 3.0060 0.0000
H13 2.0939 0.9238 0.0000   1.6408 1.5955 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3872 2.3835 2.7494 2.3907 1.3814 1.4438 2.2324 2.1293 3.3625 3.8251 3.3677 2.1203
C2 1.3872 1.3804 2.4025 2.7876 2.4151 2.4919 2.7092 1.0737 2.1325 3.3735 3.8627 3.3764
C3 2.3835 1.3804 1.3920 2.4111 2.7754 3.7337 4.0849 2.1498 1.0755 2.1394 3.3855 3.8502
C4 2.7494 2.4025 1.3920 1.3852 2.3949 4.1907 4.8639 3.3876 2.1413 1.0757 2.1387 3.3818
C5 2.3907 2.7876 2.4111 1.3852 1.3864 3.6732 4.6184 3.8610 3.3823 2.1351 1.0751 2.1556
C6 1.3814 2.4151 2.7754 2.3949 1.3864 2.3859 3.4519 3.3774 3.8509 3.3701 2.1397 1.0753
N7 1.4438 2.4919 3.7337 4.1907 3.6732 2.3859 1.2032 2.7188 4.6176 5.2661 4.5252 2.5408
O8 2.2324 2.7092 4.0849 4.8639 4.6184 3.4519 1.2032 2.4375 4.7687 5.9219 5.5589 3.7345
H9 2.1293 1.0737 2.1498 3.3876 3.8610 3.3774 2.7188 2.4375 2.4848 4.2764 4.9361 4.2436
H10 3.3625 2.1325 1.0755 2.1413 3.3823 3.8509 4.6176 4.7687 2.4848 2.4599 4.2697 4.9257
H11 3.8251 3.3735 2.1394 1.0757 2.1351 3.3701 5.2661 5.9219 4.2764 2.4599 2.4616 4.2761
H12 3.3677 3.8627 3.3855 2.1387 1.0751 2.1397 4.5252 5.5589 4.9361 4.2697 2.4616 2.4930
H13 2.1203 3.3764 3.8502 3.3818 2.1556 1.0753 2.5408 3.7345 4.2436 4.9257 4.2761 2.4930
Maximum atom distance is 5.9219Å 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 118.901 C1 C6 C5 119.474
C1 N7 O8 114.688 C2 C1 C6 121.456
C2 C1 N7 123.322 C2 C3 C4 120.119
C3 C4 C5 120.494 C4 C5 C6 119.556
C6 C1 N7 115.222
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.274 C1 C6 H13 118.794
C2 C3 H10 120.019 C3 C2 H9 121.824
C3 C4 H11 119.667 C4 C3 H10 119.862
C4 C5 H12 120.229 C5 C4 H11 119.839
C5 C6 H13 121.731 C6 C5 H12 120.215

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