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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

MP2/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5963 0.0000   0.5514 -0.2269 0.0000
C2 -1.0596 -0.3218 0.0000   -0.7007 -0.8575 0.0000
C3 -0.7611 -1.6825 0.0000   -1.8455 -0.0637 0.0000
C4 0.5734 -2.1172 0.0000   -1.7398 1.3358 0.0000
C5 1.6201 -1.1895 0.0000   -0.4836 1.9508 0.0000
C6 1.3349 0.1777 0.0000   0.6722 1.1669 0.0000
N7 -0.1769 2.0280 0.0000   1.8081 -0.9352 0.0000
O8 -1.3654 2.3974 0.0000   1.6976 -2.1748 0.0000
H9 -2.0798 0.0392 0.0000   -0.7551 -1.9383 0.0000
H10 -1.5631 -2.4102 0.0000   -2.8237 -0.5285 0.0000
H11 0.7928 -3.1778 0.0000   -2.6372 1.9423 0.0000
H12 2.6476 -1.5306 0.0000   -0.4082 3.0308 0.0000
H13 2.1176 0.9265 0.0000   1.6625 1.6059 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.4020 2.4025 2.7734 2.4112 1.3990 1.4426 2.2602 2.1531 3.3886 3.8565 3.3961 2.1432
C2 1.4020 1.3930 2.4269 2.8167 2.4460 2.5101 2.7363 1.0822 2.1483 3.4042 3.8993 3.4137
C3 2.4025 1.3930 1.4035 2.4316 2.8024 3.7561 4.1244 2.1687 1.0830 2.1565 3.4121 3.8850
C4 2.7734 2.4269 1.4035 1.3987 2.4179 4.2125 4.9133 3.4189 2.1565 1.0831 2.1556 3.4130
C5 2.4112 2.8167 2.4316 1.3987 1.3966 3.6852 4.6668 3.8985 3.4092 2.1536 1.0827 2.1737
C6 1.3990 2.4460 2.8024 2.4179 1.3966 2.3894 3.4955 3.4175 3.8853 3.3990 2.1544 1.0832
N7 1.4426 2.5101 3.7561 4.2125 3.6852 2.3894 1.2446 2.7525 4.6497 5.2953 4.5432 2.5452
O8 2.2602 2.7363 4.1244 4.9133 4.6668 3.4955 1.2446 2.4641 4.8117 5.9784 5.6154 3.7809
H9 2.1531 1.0822 2.1687 3.4189 3.8985 3.4175 2.7525 2.4641 2.5033 4.3129 4.9812 4.2902
H10 3.3886 2.1483 1.0830 2.1565 3.4092 3.8853 4.6497 4.8117 2.5033 2.4778 4.3016 4.9680
H11 3.8565 3.4042 2.1565 1.0831 2.1536 3.3990 5.2953 5.9784 4.3129 2.4778 2.4807 4.3128
H12 3.3961 3.8993 3.4121 2.1556 1.0827 2.1544 4.5432 5.6154 4.9812 4.3016 2.4807 2.5136
H13 2.1432 3.4137 3.8850 3.4130 2.1737 1.0832 2.5452 3.7809 4.2902 4.9680 4.3128 2.5136
Maximum atom distance is 5.9784Å 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 118.532 C1 C6 C5 119.194
C1 N7 O8 114.311 C2 C1 C6 121.682
C2 C1 N7 123.864 C2 C3 C4 120.419
C3 C4 C5 120.405 C4 C5 C6 119.768
C6 C1 N7 114.454
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.609 C1 C6 H13 118.857
C2 C3 H10 119.847 C3 C2 H9 121.859
C3 C4 H11 119.733 C4 C3 H10 119.734
C4 C5 H12 120.085 C5 C4 H11 119.861
C5 C6 H13 121.949 C6 C5 H12 120.147

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