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Geometry for (nitrosobenzene) 1A' CS

1910171554
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H INChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N

MP2=FULL/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 0.5956 0.0000   0.5507 -0.2269 0.0000
C2 -1.0582 -0.3216 0.0000   -0.7004 -0.8559 0.0000
C3 -0.7600 -1.6807 0.0000   -1.8435 -0.0624 0.0000
C4 0.5730 -2.1149 0.0000   -1.7372 1.3354 0.0000
C5 1.6185 -1.1881 0.0000   -0.4820 1.9490 0.0000
C6 1.3334 0.1775 0.0000   0.6720 1.1652 0.0000
N7 -0.1770 2.0255 0.0000   1.8054 -0.9352 0.0000
O8 -1.3644 2.3951 0.0000   1.6948 -2.1739 0.0000
H9 -2.0775 0.0390 0.0000   -0.7553 -1.9357 0.0000
H10 -1.5612 -2.4079 0.0000   -2.8210 -0.5263 0.0000
H11 0.7924 -3.1746 0.0000   -2.6334 1.9419 0.0000
H12 2.6451 -1.5287 0.0000   -0.4058 3.0280 0.0000
H13 2.1152 0.9258 0.0000   1.6617 1.6031 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.4004 2.3999 2.7705 2.4086 1.3974 1.4408 2.2583 2.1507 3.3850 3.8526 3.3926 2.1408
C2 1.4004 1.3915 2.4242 2.8134 2.4431 2.5071 2.7339 1.0812 2.1461 3.4006 3.8951 3.4098
C3 2.3999 1.3915 1.4019 2.4289 2.7991 3.7519 4.1204 2.1664 1.0820 2.1543 3.4085 3.8808
C4 2.7705 2.4242 1.4019 1.3971 2.4152 4.2078 4.9086 3.4153 2.1543 1.0821 2.1534 3.4094
C5 2.4086 2.8134 2.4289 1.3971 1.3950 3.6812 4.6623 3.8943 3.4057 2.1514 1.0817 2.1715
C6 1.3974 2.4431 2.7991 2.4152 1.3950 2.3868 3.4923 3.4136 3.8811 3.3954 2.1521 1.0822
N7 1.4408 2.5071 3.7519 4.2078 3.6812 2.3868 1.2436 2.7492 4.6445 5.2897 4.5384 2.5424
O8 2.2583 2.7339 4.1204 4.9086 4.6623 3.4923 1.2436 2.4616 4.8070 5.9727 5.6101 3.7772
H9 2.1507 1.0812 2.1664 3.4153 3.8943 3.4136 2.7492 2.4616 2.5008 4.3085 4.9760 4.2854
H10 3.3850 2.1461 1.0820 2.1543 3.4057 3.8811 4.6445 4.8070 2.5008 2.4753 4.2973 4.9628
H11 3.8526 3.4006 2.1543 1.0821 2.1514 3.3954 5.2897 5.9727 4.3085 2.4753 2.4782 4.3084
H12 3.3926 3.8951 3.4085 2.1534 1.0817 2.1521 4.5384 5.6101 4.9760 4.2973 2.4782 2.5110
H13 2.1408 3.4098 3.8808 3.4094 2.1715 1.0822 2.5424 3.7772 4.2854 4.9628 4.3084 2.5110
Maximum atom distance is 5.9727Å 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 118.542 C1 C6 C5 119.206
C1 N7 O8 114.343 C2 C1 C6 121.669
C2 C1 N7 123.862 C2 C3 C4 120.417
C3 C4 C5 120.402 C4 C5 C6 119.764
C6 C1 N7 114.468
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.598 C1 C6 H13 118.843
C2 C3 H10 119.847 C3 C2 H9 121.860
C3 C4 H11 119.735 C4 C3 H10 119.736
C4 C5 H12 120.090 C5 C4 H11 119.863
C5 C6 H13 121.951 C6 C5 H12 120.146

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