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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
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6051 |
0.0000 |
|
0.5611 |
-0.2266 |
0.0000 |
| C2 |
-1.0239 |
-0.3482 |
0.0000 |
|
-0.7063 |
-0.8190 |
0.0000 |
| C3 |
-0.7040 |
-1.6993 |
0.0000 |
|
-1.8393 |
-0.0165 |
0.0000 |
| C4 |
0.6416 |
-2.0967 |
0.0000 |
|
-1.7039 |
1.3801 |
0.0000 |
| C5 |
1.6635 |
-1.1425 |
0.0000 |
|
-0.4365 |
1.9703 |
0.0000 |
| C6 |
1.3401 |
0.2133 |
0.0000 |
|
0.6996 |
1.1627 |
0.0000 |
| N7 |
-0.2479 |
2.0381 |
0.0000 |
|
1.7969 |
-0.9931 |
0.0000 |
| O8 |
-1.4913 |
2.3250 |
0.0000 |
|
1.5974 |
-2.2534 |
0.0000 |
| H9 |
-2.0427 |
0.0149 |
0.0000 |
|
-0.7511 |
-1.8997 |
0.0000 |
| H10 |
-1.4887 |
-2.4463 |
0.0000 |
|
-2.8258 |
-0.4643 |
0.0000 |
| H11 |
0.8901 |
-3.1516 |
0.0000 |
|
-2.5890 |
2.0055 |
0.0000 |
| H12 |
2.7002 |
-1.4560 |
0.0000 |
|
-0.3389 |
3.0489 |
0.0000 |
| H13 |
2.1033 |
0.9815 |
0.0000 |
|
1.6977 |
1.5827 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3990 |
2.4096 |
2.7770 |
2.4128 |
1.3962 |
1.4542 |
2.2764 |
2.1263 |
3.3952 |
3.8607 |
3.3969 |
2.1367 |
| C2 |
1.3990 |
|
1.3884 |
2.4148 |
2.8023 |
2.4298 |
2.5093 |
2.7138 |
1.0816 |
2.1489 |
3.3944 |
3.8853 |
3.3981 |
| C3 |
2.4096 |
1.3884 |
|
1.4031 |
2.4321 |
2.7994 |
3.7651 |
4.1006 |
2.1750 |
1.0834 |
2.1565 |
3.4129 |
3.8817 |
| C4 |
2.7770 |
2.4148 |
1.4031 |
|
1.3981 |
2.4133 |
4.2294 |
4.9093 |
3.4153 |
2.1588 |
1.0838 |
2.1560 |
3.4076 |
| C5 |
2.4128 |
2.8023 |
2.4321 |
1.3981 |
|
1.3939 |
3.7108 |
4.6879 |
3.8827 |
3.4112 |
2.1528 |
1.0830 |
2.1691 |
| C6 |
1.3962 |
2.4298 |
2.7994 |
2.4133 |
1.3939 |
| 2.4190 |
3.5321 |
3.3886 |
3.8828 |
3.3949 |
2.1532 |
1.0828 |
| N7 |
1.4542 |
2.5093 |
3.7651 |
4.2294 |
3.7108 |
2.4190 |
|
1.2760 |
2.7045 |
4.6529 |
5.3130 |
4.5716 |
2.5777 |
| O8 |
2.2764 |
2.7138 |
4.1006 |
4.9093 |
4.6879 |
3.5321 |
1.2760 |
| 2.3750 |
4.7713 |
5.9720 |
5.6449 |
3.8374 |
| H9 |
2.1263 |
1.0816 |
2.1750 |
3.4153 |
3.8827 |
3.3886 |
2.7045 |
2.3750 |
| 2.5228 |
4.3160 |
4.9657 |
4.2571 |
| H10 |
3.3952 |
2.1489 |
1.0834 |
2.1588 |
3.4112 |
3.8828 |
4.6529 |
4.7713 |
2.5228 |
| 2.4811 |
4.3044 |
4.9651 |
| H11 |
3.8607 |
3.3944 |
2.1565 |
1.0838 |
2.1528 |
3.3949 |
5.3130 |
5.9720 |
4.3160 |
2.4811 |
| 2.4802 |
4.3075 |
| H12 |
3.3969 |
3.8853 |
3.4129 |
2.1560 |
1.0830 |
2.1532 |
4.5716 |
5.6449 |
4.9657 |
4.3044 |
2.4802 |
| 2.5095 |
| H13 |
2.1367 |
3.3981 |
3.8817 |
3.4076 |
2.1691 |
1.0828 |
2.5777 |
3.8374 |
4.2571 |
4.9651 |
4.3075 |
2.5095 |
|
Maximum atom distance is 5.9720Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.636 |
|
C1 |
C6 |
C5 |
119.714 |
|
C1 |
N7 |
O8 |
112.812 |
|
C2 |
C1 |
C6 |
120.745 |
|
C2 |
C1 |
N7 |
123.141 |
|
C2 |
C3 |
C4 |
119.774 |
|
C3 |
C4 |
C5 |
120.509 |
|
C4 |
C5 |
C6 |
119.621 |
|
C6 |
C1 |
N7 |
116.114 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
117.424 |
|
C1 |
C6 |
H13 |
118.516 |
|
C2 |
C3 |
H10 |
120.271 |
|
C3 |
C2 |
H9 |
122.940 |
|
C3 |
C4 |
H11 |
119.706 |
|
C4 |
C3 |
H10 |
119.955 |
|
C4 |
C5 |
H12 |
120.139 |
|
C5 |
C4 |
H11 |
119.785 |
|
C5 |
C6 |
H13 |
121.770 |
|
C6 |
C5 |
H12 |
120.239 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.