|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5906 |
0.0000 |
|
0.5506 |
-0.2136 |
0.0000 |
| C2 |
-1.0493 |
-0.3155 |
0.0000 |
|
-0.6736 |
-0.8642 |
0.0000 |
| C3 |
-0.7670 |
-1.6611 |
0.0000 |
|
-1.8260 |
-0.1145 |
0.0000 |
| C4 |
0.5506 |
-2.0969 |
0.0000 |
|
-1.7559 |
1.2716 |
0.0000 |
| C5 |
1.5890 |
-1.1898 |
0.0000 |
|
-0.5347 |
1.9117 |
0.0000 |
| C6 |
1.3106 |
0.1645 |
0.0000 |
|
0.6273 |
1.1625 |
0.0000 |
| N7 |
-0.1839 |
2.0108 |
0.0000 |
|
1.8082 |
-0.8986 |
0.0000 |
| O8 |
-1.2941 |
2.3868 |
0.0000 |
|
1.7573 |
-2.0696 |
0.0000 |
| H9 |
-2.0587 |
0.0406 |
0.0000 |
|
-0.7066 |
-1.9340 |
0.0000 |
| H10 |
-1.5665 |
-2.3758 |
0.0000 |
|
-2.7815 |
-0.6013 |
0.0000 |
| H11 |
0.7614 |
-3.1490 |
0.0000 |
|
-2.6605 |
1.8486 |
0.0000 |
| H12 |
2.6053 |
-1.5314 |
0.0000 |
|
-0.4856 |
2.9827 |
0.0000 |
| H13 |
2.0955 |
0.8952 |
0.0000 |
|
1.5924 |
1.6300 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3863 |
2.3787 |
2.7433 |
2.3864 |
1.3782 |
1.4321 |
2.2138 |
2.1309 |
3.3546 |
3.8163 |
3.3601 |
2.1175 |
| C2 |
1.3863 |
|
1.3748 |
2.3943 |
2.7794 |
2.4082 |
2.4820 |
2.7133 |
1.0704 |
2.1243 |
3.3626 |
3.8515 |
3.3698 |
| C3 |
2.3787 |
1.3748 |
|
1.3878 |
2.4027 |
2.7658 |
3.7179 |
4.0820 |
2.1364 |
1.0724 |
2.1331 |
3.3748 |
3.8378 |
| C4 |
2.7433 |
2.3943 |
1.3878 |
|
1.3788 |
2.3857 |
4.1728 |
4.8483 |
3.3730 |
2.1353 |
1.0730 |
2.1312 |
3.3674 |
| C5 |
2.3864 |
2.7794 |
2.4027 |
1.3788 |
|
1.3826 |
3.6588 |
4.5939 |
3.8496 |
3.3710 |
2.1268 |
1.0721 |
2.1457 |
| C6 |
1.3782 |
2.4082 |
2.7658 |
2.3857 |
1.3826 |
| 2.3754 |
3.4239 |
3.3716 |
3.8381 |
3.3587 |
2.1335 |
1.0724 |
| N7 |
1.4321 |
2.4820 |
3.7179 |
4.1728 |
3.6588 |
2.3754 |
|
1.1721 |
2.7196 |
4.5994 |
5.2456 |
4.5085 |
2.5378 |
| O8 |
2.2138 |
2.7133 |
4.0820 |
4.8483 |
4.5939 |
3.4239 |
1.1721 |
| 2.4676 |
4.7704 |
5.9050 |
5.5278 |
3.7033 |
| H9 |
2.1309 |
1.0704 |
2.1364 |
3.3730 |
3.8496 |
3.3716 |
2.7196 |
2.4676 |
| 2.4661 |
4.2575 |
4.9217 |
4.2412 |
| H10 |
3.3546 |
2.1243 |
1.0724 |
2.1353 |
3.3710 |
3.8381 |
4.5994 |
4.7704 |
2.4661 |
| 2.4529 |
4.2564 |
4.9102 |
| H11 |
3.8163 |
3.3626 |
2.1331 |
1.0730 |
2.1268 |
3.3587 |
5.2456 |
5.9050 |
4.2575 |
2.4529 |
| 2.4529 |
4.2585 |
| H12 |
3.3601 |
3.8515 |
3.3748 |
2.1312 |
1.0721 |
2.1335 |
4.5085 |
5.5278 |
4.9217 |
4.2564 |
2.4529 |
| 2.4796 |
| H13 |
2.1175 |
3.3698 |
3.8378 |
3.3674 |
2.1457 |
1.0724 |
2.5378 |
3.7033 |
4.2412 |
4.9102 |
4.2585 |
2.4796 |
|
Maximum atom distance is 5.9050Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.966 |
|
C1 |
C6 |
C5 |
119.624 |
|
C1 |
N7 |
O8 |
116.087 |
|
C2 |
C1 |
C6 |
121.178 |
|
C2 |
C1 |
N7 |
123.433 |
|
C2 |
C3 |
C4 |
120.149 |
|
C3 |
C4 |
C5 |
120.560 |
|
C4 |
C5 |
C6 |
119.522 |
|
C6 |
C1 |
N7 |
115.388 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.756 |
|
C1 |
C6 |
H13 |
119.035 |
|
C2 |
C3 |
H10 |
119.953 |
|
C3 |
C2 |
H9 |
121.278 |
|
C3 |
C4 |
H11 |
119.637 |
|
C4 |
C3 |
H10 |
119.898 |
|
C4 |
C5 |
H12 |
120.287 |
|
C5 |
C4 |
H11 |
119.802 |
|
C5 |
C6 |
H13 |
121.340 |
|
C6 |
C5 |
H12 |
120.191 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.