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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

TPSSh/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 0.5989 0.0000   0.5541 -0.2272 0.0000
C2 -1.0601 -0.3232 0.0000   -0.7012 -0.8583 0.0000
C3 -0.7671 -1.6830 0.0000   -1.8483 -0.0714 0.0000
C4 0.5700 -2.1163 0.0000   -1.7419 1.3302 0.0000
C5 1.6207 -1.1920 0.0000   -0.4881 1.9517 0.0000
C6 1.3355 0.1748 0.0000   0.6684 1.1693 0.0000
N7 -0.1832 2.0276 0.0000   1.8065 -0.9387 0.0000
O8 -1.3524 2.4011 0.0000   1.7087 -2.1621 0.0000
H9 -2.0797 0.0485 0.0000   -0.7441 -1.9427 0.0000
H10 -1.5706 -2.4136 0.0000   -2.8290 -0.5377 0.0000
H11 0.7885 -3.1803 0.0000   -2.6435 1.9359 0.0000
H12 2.6499 -1.5369 0.0000   -0.4168 3.0348 0.0000
H13 2.1203 0.9254 0.0000   1.6605 1.6108 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 O8 H9 H10 H11 H12 H13
C1 1.4050 2.4074 2.7743 2.4153 1.4012 1.4404 2.2533 2.1513 3.3973 3.8605 3.4034 2.1453
C2 1.4050 1.3910 2.4233 2.8180 2.4468 2.5090 2.7400 1.0852 2.1518 3.4029 3.9035 3.4168
C3 2.4074 1.3910 1.4056 2.4378 2.8058 3.7563 4.1259 2.1728 1.0860 2.1591 3.4202 3.8912
C4 2.7743 2.4233 1.4056 1.3993 2.4156 4.2118 4.9095 3.4216 2.1612 1.0862 2.1591 3.4140
C5 2.4153 2.8180 2.4378 1.3993 1.3963 3.6905 4.6636 3.9028 3.4171 2.1554 1.0855 2.1755
C6 1.4012 2.4468 2.8058 2.4156 1.3963 2.3956 3.4901 3.4175 3.8917 3.3994 2.1581 1.0860
N7 1.4404 2.5090 3.7563 4.2118 3.6905 2.3956 1.2274 2.7411 4.6528 5.2977 4.5532 2.5537
O8 2.2533 2.7400 4.1259 4.9095 4.6636 3.4901 1.2274 2.4625 4.8197 5.9779 5.6148 3.7733
H9 2.1513 1.0852 2.1728 3.4216 3.9028 3.4175 2.7411 2.4625 2.5142 4.3187 4.9882 4.2906
H10 3.3973 2.1518 1.0860 2.1612 3.4171 3.8917 4.6528 4.8197 2.5142 2.4805 4.3106 4.9772
H11 3.8605 3.4029 2.1591 1.0862 2.1554 3.3994 5.2977 5.9779 4.3187 2.4805 2.4831 4.3163
H12 3.4034 3.9035 3.4202 2.1591 1.0855 2.1581 4.5532 5.6148 4.9882 4.3106 2.4831 2.5185
H13 2.1453 3.4168 3.8912 3.4140 2.1755 1.0860 2.5537 3.7733 4.2906 4.9772 4.3163 2.5185
Maximum atom distance is 5.9779Å 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 118.858 C1 C6 C5 119.401
C1 N7 O8 115.029 C2 C1 C6 121.368
C2 C1 N7 123.708 C2 C3 C4 120.110
C3 C4 C5 120.708 C4 C5 C6 119.553
C6 C1 N7 114.924
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.955 C1 C6 H13 118.665
C2 C3 H10 120.120 C3 C2 H9 122.187
C3 C4 H11 119.553 C4 C3 H10 119.770
C4 C5 H12 120.137 C5 C4 H11 119.738
C5 C6 H13 121.933 C6 C5 H12 120.310

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