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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5951 |
0.0000 |
|
0.5551 |
-0.2145 |
0.0000 |
| C2 |
-1.0517 |
-0.3239 |
0.0000 |
|
-0.6811 |
-0.8642 |
0.0000 |
| C3 |
-0.7560 |
-1.6808 |
0.0000 |
|
-1.8403 |
-0.0995 |
0.0000 |
| C4 |
0.5753 |
-2.1116 |
0.0000 |
|
-1.7623 |
1.2976 |
0.0000 |
| C5 |
1.6167 |
-1.1852 |
0.0000 |
|
-0.5229 |
1.9352 |
0.0000 |
| C6 |
1.3277 |
0.1777 |
0.0000 |
|
0.6443 |
1.1744 |
0.0000 |
| N7 |
-0.1962 |
2.0285 |
0.0000 |
|
1.8215 |
-0.9141 |
0.0000 |
| O8 |
-1.3525 |
2.3888 |
0.0000 |
|
1.7408 |
-2.1225 |
0.0000 |
| H9 |
-2.0711 |
0.0363 |
0.0000 |
|
-0.7125 |
-1.9450 |
0.0000 |
| H10 |
-1.5563 |
-2.4081 |
0.0000 |
|
-2.8072 |
-0.5838 |
0.0000 |
| H11 |
0.7959 |
-3.1707 |
0.0000 |
|
-2.6708 |
1.8851 |
0.0000 |
| H12 |
2.6439 |
-1.5220 |
0.0000 |
|
-0.4669 |
3.0147 |
0.0000 |
| H13 |
2.1088 |
0.9264 |
0.0000 |
|
1.6241 |
1.6332 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3966 |
2.3981 |
2.7671 |
2.4048 |
1.3917 |
1.4469 |
2.2465 |
2.1451 |
3.3825 |
3.8489 |
3.3870 |
2.1347 |
| C2 |
1.3966 |
|
1.3887 |
2.4172 |
2.8039 |
2.4316 |
2.5031 |
2.7293 |
1.0812 |
2.1444 |
3.3938 |
3.8849 |
3.3988 |
| C3 |
2.3981 |
1.3887 |
|
1.3993 |
2.4239 |
2.7921 |
3.7513 |
4.1130 |
2.1628 |
1.0814 |
2.1513 |
3.4036 |
3.8736 |
| C4 |
2.7671 |
2.4172 |
1.3993 |
|
1.3938 |
2.4098 |
4.2114 |
4.8958 |
3.4083 |
2.1521 |
1.0818 |
2.1510 |
3.4031 |
| C5 |
2.4048 |
2.8039 |
2.4239 |
1.3938 |
|
1.3932 |
3.6898 |
4.6464 |
3.8848 |
3.4005 |
2.1485 |
1.0810 |
2.1681 |
| C6 |
1.3917 |
2.4316 |
2.7921 |
2.4098 |
1.3932 |
| 2.3974 |
3.4744 |
3.4017 |
3.8735 |
3.3904 |
2.1498 |
1.0820 |
| N7 |
1.4469 |
2.5031 |
3.7513 |
4.2114 |
3.6898 |
2.3974 |
|
1.2110 |
2.7357 |
4.6404 |
5.2930 |
4.5467 |
2.5550 |
| O8 |
2.2465 |
2.7293 |
4.1130 |
4.8958 |
4.6464 |
3.4744 |
1.2110 |
| 2.4598 |
4.8012 |
5.9601 |
5.5915 |
3.7575 |
| H9 |
2.1451 |
1.0812 |
2.1628 |
3.4083 |
3.8848 |
3.4017 |
2.7357 |
2.4598 |
| 2.4980 |
4.3017 |
4.9658 |
4.2736 |
| H10 |
3.3825 |
2.1444 |
1.0814 |
2.1521 |
3.4005 |
3.8735 |
4.6404 |
4.8012 |
2.4980 |
| 2.4727 |
4.2926 |
4.9550 |
| H11 |
3.8489 |
3.3938 |
2.1513 |
1.0818 |
2.1485 |
3.3904 |
5.2930 |
5.9601 |
4.3017 |
2.4727 |
| 2.4765 |
4.3023 |
| H12 |
3.3870 |
3.8849 |
3.4036 |
2.1510 |
1.0810 |
2.1498 |
4.5467 |
5.5915 |
4.9658 |
4.2926 |
2.4765 |
| 2.5062 |
| H13 |
2.1347 |
3.3988 |
3.8736 |
3.4031 |
2.1681 |
1.0820 |
2.5550 |
3.7575 |
4.2736 |
4.9550 |
4.3023 |
2.5062 |
|
Maximum atom distance is 5.9601Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.856 |
|
C1 |
C6 |
C5 |
119.422 |
|
C1 |
N7 |
O8 |
115.100 |
|
C2 |
C1 |
C6 |
121.404 |
|
C2 |
C1 |
N7 |
123.352 |
|
C2 |
C3 |
C4 |
120.222 |
|
C3 |
C4 |
C5 |
120.414 |
|
C4 |
C5 |
C6 |
119.683 |
|
C6 |
C1 |
N7 |
115.244 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.392 |
|
C1 |
C6 |
H13 |
118.769 |
|
C2 |
C3 |
H10 |
119.975 |
|
C3 |
C2 |
H9 |
121.752 |
|
C3 |
C4 |
H11 |
119.697 |
|
C4 |
C3 |
H10 |
119.802 |
|
C4 |
C5 |
H12 |
120.189 |
|
C5 |
C4 |
H11 |
119.889 |
|
C5 |
C6 |
H13 |
121.810 |
|
C6 |
C5 |
H12 |
120.128 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.