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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(T)/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6049 0.0000   0.5602 -0.2282 0.0000
C2 -1.0614 -0.3261 0.0000   -0.7023 -0.8600 0.0000
C3 -0.7618 -1.6988 0.0000   -1.8606 -0.0648 0.0000
C4 0.5857 -2.1326 0.0000   -1.7542 1.3468 0.0000
C5 1.6384 -1.1946 0.0000   -0.4884 1.9680 0.0000
C6 1.3424 0.1839 0.0000   0.6767 1.1739 0.0000
N7 -0.2000 2.0575 0.0000   1.8301 -0.9613 0.0000
O8 -1.3773 2.3957 0.0000   1.6993 -2.1791 0.0000
H9 -2.0930 0.0436 0.0000   -0.7491 -1.9549 0.0000
H10 -1.5735 -2.4373 0.0000   -2.8508 -0.5380 0.0000
H11 0.8114 -3.2067 0.0000   -2.6638 1.9609 0.0000
H12 2.6814 -1.5350 0.0000   -0.4103 3.0623 0.0000
H13 2.1316 0.9461 0.0000   1.6802 1.6174 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.4118 2.4264 2.7994 2.4336 1.4069 1.4663 2.2592 2.1670 3.4251 3.8970 3.4306 2.1588
C2 1.4118 1.4050 2.4446 2.8361 2.4573 2.5345 2.7401 1.0959 2.1725 3.4359 3.9331 3.4371
C3 2.4264 1.4050 1.4156 2.4526 2.8235 3.7981 4.1405 2.1927 1.0975 2.1791 3.4470 3.9201
C4 2.7994 2.4446 1.4156 1.4100 2.4369 4.2631 4.9354 3.4512 2.1806 1.0976 2.1792 3.4450
C5 2.4336 2.8361 2.4526 1.4100 1.4099 3.7358 4.6888 3.9315 3.4440 2.1755 1.0971 2.1967
C6 1.4069 2.4573 2.8235 2.4369 1.4099 2.4268 3.5055 3.4383 3.9209 3.4320 2.1788 1.0971
N7 1.4663 2.5345 3.7981 4.2631 3.7358 2.4268 1.2248 2.7639 4.7001 5.3605 4.6053 2.5830
O8 2.2592 2.7401 4.1405 4.9354 4.6888 3.5055 1.2248 2.4586 4.8370 6.0148 5.6500 3.7966
H9 2.1670 1.0959 2.1927 3.4512 3.9315 3.4383 2.7639 2.4586 2.5347 4.3589 5.0286 4.3199
H10 3.4251 2.1725 1.0975 2.1806 3.4440 3.9209 4.7001 4.8370 2.5347 2.5059 4.3495 5.0175
H11 3.8970 3.4359 2.1791 1.0976 2.1755 3.4320 5.3605 6.0148 4.3589 2.5059 2.5083 4.3576
H12 3.4306 3.9331 3.4470 2.1792 1.0971 2.1788 4.6053 5.6500 5.0286 4.3495 2.5083 2.5412
H13 2.1588 3.4371 3.9201 3.4450 2.1967 1.0971 2.5830 3.7966 4.3199 5.0175 4.3576 2.5412
Maximum atom distance is 6.0148Å 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 118.943 C1 C6 C5 119.531
C1 N7 O8 113.867 C2 C1 C6 121.332
C2 C1 N7 123.416 C2 C3 C4 120.157
C3 C4 C5 120.454 C4 C5 C6 119.582
C6 C1 N7 115.252
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.029 C1 C6 H13 118.588
C2 C3 H10 119.984 C3 C2 H9 122.028
C3 C4 H11 119.709 C4 C3 H10 119.860
C4 C5 H12 120.223 C5 C4 H11 119.837
C5 C6 H13 121.881 C6 C5 H12 120.195

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