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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5952 0.0000   0.5520 -0.2226 0.0000
C2 -1.0525 -0.3210 0.0000   -0.6913 -0.8560 0.0000
C3 -0.7565 -1.6773 0.0000   -1.8385 -0.0743 0.0000
C4 0.5735 -2.1086 0.0000   -1.7411 1.3205 0.0000
C5 1.6161 -1.1835 0.0000   -0.4932 1.9414 0.0000
C6 1.3288 0.1781 0.0000   0.6621 1.1658 0.0000
N7 -0.1854 2.0250 0.0000   1.8087 -0.9293 0.0000
O8 -1.3595 2.3813 0.0000   1.7001 -2.1514 0.0000
H9 -2.0696 0.0435 0.0000   -0.7337 -1.9357 0.0000
H10 -1.5568 -2.4043 0.0000   -2.8121 -0.5446 0.0000
H11 0.7938 -3.1674 0.0000   -2.6407 1.9207 0.0000
H12 2.6422 -1.5232 0.0000   -0.4245 3.0201 0.0000
H13 2.1071 0.9289 0.0000   1.6495 1.6068 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3953 2.3951 2.7639 2.4032 1.3927 1.4418 2.2447 2.1418 3.3794 3.8453 3.3865 2.1334
C2 1.3953 1.3882 2.4165 2.8044 2.4330 2.5011 2.7197 1.0804 2.1435 3.3927 3.8853 3.3978
C3 2.3951 1.3882 1.3982 2.4234 2.7912 3.7461 4.1032 2.1646 1.0812 2.1503 3.4021 3.8720
C4 2.7639 2.4165 1.3982 1.3939 2.4082 4.2027 4.8884 3.4084 2.1507 1.0814 2.1499 3.4027
C5 2.4032 2.8044 2.4234 1.3939 1.3915 3.6796 4.6435 3.8845 3.3996 2.1476 1.0809 2.1687
C6 1.3927 2.4330 2.7912 2.4082 1.3915 2.3883 3.4758 3.4011 3.8724 3.3879 2.1492 1.0814
N7 1.4418 2.5011 3.7461 4.2027 3.6796 2.3883 1.2270 2.7343 4.6367 5.2839 4.5370 2.5411
O8 2.2447 2.7197 4.1032 4.8884 4.6435 3.4758 1.2270 2.4433 4.7897 5.9519 5.5909 3.7586
H9 2.1418 1.0804 2.1646 3.4084 3.8845 3.4011 2.7343 2.4433 2.5009 4.3021 4.9654 4.2695
H10 3.3794 2.1435 1.0812 2.1507 3.3996 3.8724 4.6367 4.7897 2.5009 2.4713 4.2904 4.9532
H11 3.8453 3.3927 2.1503 1.0814 2.1476 3.3879 5.2839 5.9519 4.3021 2.4713 2.4738 4.3016
H12 3.3865 3.8853 3.4021 2.1499 1.0809 2.1492 4.5370 5.5909 4.9654 4.2904 2.4738 2.5097
H13 2.1334 3.3978 3.8720 3.4027 2.1687 1.0814 2.5411 3.7586 4.2695 4.9532 4.3016 2.5097
Maximum atom distance is 5.9519Å 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 118.729 C1 C6 C5 119.339
C1 N7 O8 114.273 C2 C1 C6 121.535
C2 C1 N7 123.651 C2 C3 C4 120.278
C3 C4 C5 120.447 C4 C5 C6 119.672
C6 C1 N7 114.814
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.245 C1 C6 H13 118.605
C2 C3 H10 119.942 C3 C2 H9 122.026
C3 C4 H11 119.720 C4 C3 H10 119.780
C4 C5 H12 120.096 C5 C4 H11 119.833
C5 C6 H13 122.056 C6 C5 H12 120.232

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