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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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6110 0.0000   0.5653 -0.2318 0.0000
C2 -1.0786 -0.3211 0.0000   -0.7062 -0.8762 0.0000
C3 -0.7840 -1.7008 0.0000   -1.8711 -0.0802 0.0000
C4 0.5696 -2.1450 0.0000   -1.7685 1.3408 0.0000
C5 1.6372 -1.2109 0.0000   -0.4993 1.9742 0.0000
C6 1.3534 0.1760 0.0000   0.6762 1.1855 0.0000
N7 -0.1757 2.0505 0.0000   1.8306 -0.9404 0.0000
O8 -1.3578 2.4284 0.0000   1.7318 -2.1775 0.0000
H9 -2.1061 0.0498 0.0000   -0.7529 -1.9675 0.0000
H10 -1.5968 -2.4334 0.0000   -2.8573 -0.5543 0.0000
H11 0.7867 -3.2178 0.0000   -2.6788 1.9486 0.0000
H12 2.6735 -1.5609 0.0000   -0.4300 3.0658 0.0000
H13 2.1489 0.9264 0.0000   1.6724 1.6368 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.4255 2.4411 2.8142 2.4494 1.4216 1.4503 2.2686 2.1795 3.4377 3.9087 3.4445 2.1719
C2 1.4255 1.4108 2.4583 2.8579 2.4823 2.5377 2.7636 1.0924 2.1750 3.4453 3.9517 3.4602
C3 2.4411 1.4108 1.4247 2.4702 2.8444 3.8003 4.1688 2.1937 1.0942 2.1837 3.4603 3.9375
C4 2.8142 2.4583 1.4247 1.4185 2.4497 4.2612 4.9629 3.4607 2.1855 1.0946 2.1834 3.4536
C5 2.4494 2.8579 2.4702 1.4185 1.4156 3.7314 4.7132 3.9499 3.4573 2.1796 1.0938 2.1977
C6 1.4216 2.4823 2.8444 2.4497 1.4156 2.4191 3.5248 3.4618 3.9386 3.4407 2.1816 1.0936
N7 1.4503 2.5377 3.8003 4.2612 3.7314 2.4191 1.2410 2.7802 4.7038 5.3555 4.6000 2.5821
O8 2.2686 2.7636 4.1688 4.9629 4.7132 3.5248 1.2410 2.4935 4.8677 6.0397 5.6715 3.8148
H9 2.1795 1.0924 2.1937 3.4607 3.9499 3.4618 2.7802 2.4935 2.5349 4.3641 5.0437 4.3443
H10 3.4377 2.1750 1.0942 2.1855 3.4573 3.9386 4.7038 4.8677 2.5349 2.5092 4.3585 5.0317
H11 3.9087 3.4453 2.1837 1.0946 2.1796 3.4407 5.3555 6.0397 4.3641 2.5092 2.5110 4.3623
H12 3.4445 3.9517 3.4603 2.1834 1.0938 2.1816 4.6000 5.6715 5.0437 4.3585 2.5110 2.5421
H13 2.1719 3.4602 3.9375 3.4536 2.1977 1.0936 2.5821 3.8148 4.3443 5.0317 4.3623 2.5421
Maximum atom distance is 6.0397Å 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 118.778 C1 C6 C5 119.382
C1 N7 O8 114.683 C2 C1 C6 121.351
C2 C1 N7 123.873 C2 C3 C4 120.220
C3 C4 C5 120.650 C4 C5 C6 119.620
C6 C1 N7 114.776
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.321 C1 C6 H13 118.849
C2 C3 H10 119.979 C3 C2 H9 121.902
C3 C4 H11 119.604 C4 C3 H10 119.801
C4 C5 H12 120.156 C5 C4 H11 119.746
C5 C6 H13 121.770 C6 C5 H12 120.224

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