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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

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5929 0.0000   0.5514 -0.2180 0.0000
C2 -1.0472 -0.3208 0.0000   -0.6834 -0.8560 0.0000
C3 -0.7536 -1.6693 0.0000   -1.8294 -0.0871 0.0000
C4 0.5710 -2.0967 0.0000   -1.7399 1.3018 0.0000
C5 1.6072 -1.1780 0.0000   -0.5046 1.9277 0.0000
C6 1.3200 0.1780 0.0000   0.6508 1.1622 0.0000
N7 -0.1945 2.0167 0.0000   1.8040 -0.9224 0.0000
O8 -1.3414 2.3687 0.0000   1.7097 -2.1183 0.0000
H9 -2.0630 0.0370 0.0000   -0.7240 -1.9321 0.0000
H10 -1.5522 -2.3944 0.0000   -2.7973 -0.5632 0.0000
H11 0.7909 -3.1531 0.0000   -2.6415 1.8947 0.0000
H12 2.6317 -1.5147 0.0000   -0.4411 3.0043 0.0000
H13 2.1014 0.9215 0.0000   1.6295 1.6155 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.3898 2.3844 2.7495 2.3915 1.3837 1.4371 2.2255 2.1366 3.3665 3.8286 3.3716 2.1269
C2 1.3898 1.3800 2.4026 2.7894 2.4193 2.4882 2.7056 1.0770 2.1341 3.3765 3.8678 3.3849
C3 2.3844 1.3800 1.3918 2.4114 2.7771 3.7282 4.0805 2.1508 1.0787 2.1418 3.3888 3.8552
C4 2.7495 2.4026 1.3918 1.3848 2.3948 4.1840 4.8577 3.3898 2.1439 1.0791 2.1414 3.3840
C5 2.3915 2.7894 2.4114 1.3848 1.3861 3.6678 4.6123 3.8661 3.3854 2.1371 1.0784 2.1568
C6 1.3837 2.4193 2.7771 2.3948 1.3861 2.3822 3.4471 3.3860 3.8557 3.3728 2.1414 1.0786
N7 1.4371 2.4882 3.7282 4.1840 3.6678 2.3822 1.1997 2.7222 4.6153 5.2629 4.5231 2.5438
O8 2.2255 2.7056 4.0805 4.8577 4.6123 3.4471 1.1997 2.4408 4.7677 5.9192 5.5558 3.7346
H9 2.1366 1.0770 2.1508 3.3898 3.8661 3.3860 2.7222 2.4408 2.4845 4.2804 4.9445 4.2573
H10 3.3665 2.1341 1.0787 2.1439 3.3854 3.8557 4.6153 4.7677 2.4845 2.4629 4.2753 4.9339
H11 3.8286 3.3765 2.1418 1.0791 2.1371 3.3728 5.2629 5.9192 4.2804 2.4629 2.4643 4.2801
H12 3.3716 3.8678 3.3888 2.1414 1.0784 2.1414 4.5231 5.5558 4.9445 4.2753 2.4643 2.4932
H13 2.1269 3.3849 3.8552 3.3840 2.1568 1.0786 2.5438 3.7346 4.2573 4.9339 4.2801 2.4932
Maximum atom distance is 5.9192Å 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 118.819 C1 C6 C5 119.408
C1 N7 O8 114.841 C2 C1 C6 121.445
C2 C1 N7 123.325 C2 C3 C4 120.171
C3 C4 C5 120.558 C4 C5 C6 119.600
C6 C1 N7 115.230
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.488 C1 C6 H13 118.973
C2 C3 H10 119.952 C3 C2 H9 121.693
C3 C4 H11 119.645 C4 C3 H10 119.877
C4 C5 H12 120.250 C5 C4 H11 119.797
C5 C6 H13 121.619 C6 C5 H12 120.150

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