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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5958 |
0.0000 |
|
0.5524 |
-0.2233 |
0.0000 |
| C2 |
-1.0524 |
-0.3217 |
0.0000 |
|
-0.6927 |
-0.8552 |
0.0000 |
| C3 |
-0.7536 |
-1.6782 |
0.0000 |
|
-1.8383 |
-0.0698 |
0.0000 |
| C4 |
0.5785 |
-2.1066 |
0.0000 |
|
-1.7363 |
1.3257 |
0.0000 |
| C5 |
1.6205 |
-1.1792 |
0.0000 |
|
-0.4860 |
1.9443 |
0.0000 |
| C6 |
1.3310 |
0.1828 |
0.0000 |
|
0.6682 |
1.1655 |
0.0000 |
| N7 |
-0.1895 |
2.0246 |
0.0000 |
|
1.8061 |
-0.9343 |
0.0000 |
| O8 |
-1.3690 |
2.3723 |
0.0000 |
|
1.6865 |
-2.1582 |
0.0000 |
| H9 |
-2.0705 |
0.0476 |
0.0000 |
|
-0.7317 |
-1.9374 |
0.0000 |
| H10 |
-1.5543 |
-2.4087 |
0.0000 |
|
-2.8156 |
-0.5385 |
0.0000 |
| H11 |
0.8012 |
-3.1675 |
0.0000 |
|
-2.6365 |
1.9297 |
0.0000 |
| H12 |
2.6496 |
-1.5181 |
0.0000 |
|
-0.4147 |
3.0254 |
0.0000 |
| H13 |
2.1083 |
0.9382 |
0.0000 |
|
1.6598 |
1.6031 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3963 |
2.3957 |
2.7636 |
2.4035 |
1.3936 |
1.4413 |
2.2428 |
2.1418 |
3.3827 |
3.8477 |
3.3896 |
2.1359 |
| C2 |
1.3963 |
|
1.3890 |
2.4177 |
2.8071 |
2.4362 |
2.5000 |
2.7126 |
1.0830 |
2.1464 |
3.3962 |
3.8905 |
3.4025 |
| C3 |
2.3957 |
1.3890 |
|
1.3992 |
2.4260 |
2.7944 |
3.7456 |
4.0971 |
2.1709 |
1.0838 |
2.1529 |
3.4069 |
3.8776 |
| C4 |
2.7636 |
2.4177 |
1.3992 |
|
1.3950 |
2.4099 |
4.2019 |
4.8840 |
3.4143 |
2.1540 |
1.0840 |
2.1531 |
3.4075 |
| C5 |
2.4035 |
2.8071 |
2.4260 |
1.3950 |
|
1.3924 |
3.6797 |
4.6423 |
3.8895 |
3.4046 |
2.1505 |
1.0835 |
2.1728 |
| C6 |
1.3936 |
2.4362 |
2.7944 |
2.4099 |
1.3924 |
| 2.3883 |
3.4762 |
3.4041 |
3.8782 |
3.3919 |
2.1522 |
1.0839 |
| N7 |
1.4413 |
2.5000 |
3.7456 |
4.2019 |
3.6797 |
2.3883 |
|
1.2297 |
2.7289 |
4.6386 |
5.2857 |
4.5400 |
2.5416 |
| O8 |
2.2428 |
2.7126 |
4.0971 |
4.8840 |
4.6423 |
3.4762 |
1.2297 |
| 2.4282 |
4.7846 |
5.9497 |
5.5933 |
3.7614 |
| H9 |
2.1418 |
1.0830 |
2.1709 |
3.4143 |
3.8895 |
3.4041 |
2.7289 |
2.4282 |
| 2.5100 |
4.3108 |
4.9730 |
4.2725 |
| H10 |
3.3827 |
2.1464 |
1.0838 |
2.1540 |
3.4046 |
3.8782 |
4.6386 |
4.7846 |
2.5100 |
| 2.4747 |
4.2971 |
4.9614 |
| H11 |
3.8477 |
3.3962 |
2.1529 |
1.0840 |
2.1505 |
3.3919 |
5.2857 |
5.9497 |
4.3108 |
2.4747 |
| 2.4772 |
4.3087 |
| H12 |
3.3896 |
3.8905 |
3.4069 |
2.1531 |
1.0835 |
2.1522 |
4.5400 |
5.5933 |
4.9730 |
4.2971 |
2.4772 |
| 2.5153 |
| H13 |
2.1359 |
3.4025 |
3.8776 |
3.4075 |
2.1728 |
1.0839 |
2.5416 |
3.7614 |
4.2725 |
4.9614 |
4.3087 |
2.5153 |
|
Maximum atom distance is 5.9497Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.660 |
|
C1 |
C6 |
C5 |
119.244 |
|
C1 |
N7 |
O8 |
113.978 |
|
C2 |
C1 |
C6 |
121.674 |
|
C2 |
C1 |
N7 |
123.532 |
|
C2 |
C3 |
C4 |
120.251 |
|
C3 |
C4 |
C5 |
120.506 |
|
C4 |
C5 |
C6 |
119.665 |
|
C6 |
C1 |
N7 |
114.794 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.973 |
|
C1 |
C6 |
H13 |
118.576 |
|
C2 |
C3 |
H10 |
119.950 |
|
C3 |
C2 |
H9 |
122.366 |
|
C3 |
C4 |
H11 |
119.686 |
|
C4 |
C3 |
H10 |
119.800 |
|
C4 |
C5 |
H12 |
120.101 |
|
C5 |
C4 |
H11 |
119.808 |
|
C5 |
C6 |
H13 |
122.180 |
|
C6 |
C5 |
H12 |
120.234 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.