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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
wB97X-D/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 |
0.5940 |
0.0000 |
|
0.5521 |
-0.2192 |
0.0000 |
| C2 |
-1.0480 |
-0.3241 |
0.0000 |
|
-0.6880 |
-0.8543 |
0.0000 |
| C3 |
-0.7541 |
-1.6760 |
0.0000 |
|
-1.8360 |
-0.0823 |
0.0000 |
| C4 |
0.5750 |
-2.1011 |
0.0000 |
|
-1.7405 |
1.3099 |
0.0000 |
| C5 |
1.6146 |
-1.1790 |
0.0000 |
|
-0.4998 |
1.9358 |
0.0000 |
| C6 |
1.3255 |
0.1790 |
0.0000 |
|
0.6556 |
1.1659 |
0.0000 |
| N7 |
-0.1987 |
2.0233 |
0.0000 |
|
1.8072 |
-0.9314 |
0.0000 |
| O8 |
-1.3517 |
2.3736 |
0.0000 |
|
1.7072 |
-2.1323 |
0.0000 |
| H9 |
-2.0661 |
0.0469 |
0.0000 |
|
-0.7190 |
-1.9375 |
0.0000 |
| H10 |
-1.5547 |
-2.4070 |
0.0000 |
|
-2.8109 |
-0.5566 |
0.0000 |
| H11 |
0.7968 |
-3.1629 |
0.0000 |
|
-2.6455 |
1.9079 |
0.0000 |
| H12 |
2.6441 |
-1.5183 |
0.0000 |
|
-0.4353 |
3.0178 |
0.0000 |
| H13 |
2.1062 |
0.9317 |
0.0000 |
|
1.6432 |
1.6136 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3933 |
2.3920 |
2.7558 |
2.3980 |
1.3890 |
1.4431 |
2.2348 |
2.1373 |
3.3798 |
3.8405 |
3.3843 |
2.1331 |
| C2 |
1.3933 |
|
1.3834 |
2.4066 |
2.7964 |
2.4263 |
2.4964 |
2.7148 |
1.0836 |
2.1436 |
3.3855 |
3.8804 |
3.3950 |
| C3 |
2.3920 |
1.3834 |
|
1.3955 |
2.4203 |
2.7868 |
3.7408 |
4.0935 |
2.1655 |
1.0841 |
2.1486 |
3.4019 |
3.8705 |
| C4 |
2.7558 |
2.4066 |
1.3955 |
|
1.3896 |
2.4005 |
4.1964 |
4.8719 |
3.4043 |
2.1516 |
1.0848 |
2.1496 |
3.3974 |
| C5 |
2.3980 |
2.7964 |
2.4203 |
1.3896 |
|
1.3884 |
3.6801 |
4.6282 |
3.8795 |
3.3989 |
2.1459 |
1.0840 |
2.1671 |
| C6 |
1.3890 |
2.4263 |
2.7868 |
2.4005 |
1.3884 |
| 2.3927 |
3.4618 |
3.3942 |
3.8708 |
3.3835 |
2.1493 |
1.0844 |
| N7 |
1.4431 |
2.4964 |
3.7408 |
4.1964 |
3.6801 |
2.3927 |
|
1.2051 |
2.7191 |
4.6332 |
5.2809 |
4.5415 |
2.5503 |
| O8 |
2.2348 |
2.7148 |
4.0935 |
4.8719 |
4.6282 |
3.4618 |
1.2051 |
| 2.4340 |
4.7849 |
5.9388 |
5.5780 |
3.7465 |
| H9 |
2.1373 |
1.0836 |
2.1655 |
3.4043 |
3.8795 |
3.3942 |
2.7191 |
2.4340 |
| 2.5066 |
4.3010 |
4.9634 |
4.2651 |
| H10 |
3.3798 |
2.1436 |
1.0841 |
2.1516 |
3.3989 |
3.8708 |
4.6332 |
4.7849 |
2.5066 |
| 2.4700 |
4.2918 |
4.9547 |
| H11 |
3.8405 |
3.3855 |
2.1486 |
1.0848 |
2.1459 |
3.3835 |
5.2809 |
5.9388 |
4.3010 |
2.4700 |
| 2.4733 |
4.2988 |
| H12 |
3.3843 |
3.8804 |
3.4019 |
2.1496 |
1.0840 |
2.1493 |
4.5415 |
5.5780 |
4.9634 |
4.2918 |
2.4733 |
| 2.5083 |
| H13 |
2.1331 |
3.3950 |
3.8705 |
3.3974 |
2.1671 |
1.0844 |
2.5503 |
3.7465 |
4.2651 |
4.9547 |
4.2988 |
2.5083 |
|
Maximum atom distance is 5.9388Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.960 |
|
C1 |
C6 |
C5 |
119.401 |
|
C1 |
N7 |
O8 |
114.813 |
|
C2 |
C1 |
C6 |
121.392 |
|
C2 |
C1 |
N7 |
123.309 |
|
C2 |
C3 |
C4 |
119.999 |
|
C3 |
C4 |
C5 |
120.692 |
|
C4 |
C5 |
C6 |
119.555 |
|
C6 |
C1 |
N7 |
115.299 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.755 |
|
C1 |
C6 |
H13 |
118.662 |
|
C2 |
C3 |
H10 |
120.135 |
|
C3 |
C2 |
H9 |
122.285 |
|
C3 |
C4 |
H11 |
119.535 |
|
C4 |
C3 |
H10 |
119.866 |
|
C4 |
C5 |
H12 |
120.185 |
|
C5 |
C4 |
H11 |
119.773 |
|
C5 |
C6 |
H13 |
121.937 |
|
C6 |
C5 |
H12 |
120.260 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.