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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
MP3=FULL/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6034 |
0.0000 |
|
0.5609 |
-0.2224 |
0.0000 |
| C2 |
-1.0330 |
-0.3468 |
0.0000 |
|
-0.7032 |
-0.8324 |
0.0000 |
| C3 |
-0.7110 |
-1.7065 |
0.0000 |
|
-1.8484 |
-0.0319 |
0.0000 |
| C4 |
0.6387 |
-2.1120 |
0.0000 |
|
-1.7279 |
1.3723 |
0.0000 |
| C5 |
1.6641 |
-1.1545 |
0.0000 |
|
-0.4598 |
1.9725 |
0.0000 |
| C6 |
1.3418 |
0.2117 |
0.0000 |
|
0.6914 |
1.1693 |
0.0000 |
| N7 |
-0.2425 |
2.0595 |
0.0000 |
|
1.8251 |
-0.9847 |
0.0000 |
| O8 |
-1.4809 |
2.3402 |
0.0000 |
|
1.6295 |
-2.2392 |
0.0000 |
| H9 |
-2.0587 |
0.0036 |
0.0000 |
|
-0.7555 |
-1.9151 |
0.0000 |
| H10 |
-1.5013 |
-2.4517 |
0.0000 |
|
-2.8325 |
-0.4918 |
0.0000 |
| H11 |
0.8846 |
-3.1703 |
0.0000 |
|
-2.6209 |
1.9910 |
0.0000 |
| H12 |
2.7039 |
-1.4679 |
0.0000 |
|
-0.3677 |
3.0546 |
0.0000 |
| H13 |
2.1126 |
0.9766 |
0.0000 |
|
1.6866 |
1.6038 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4035 |
2.4168 |
2.7895 |
2.4206 |
1.3978 |
1.4762 |
2.2824 |
2.1443 |
3.4040 |
3.8760 |
3.4060 |
2.1454 |
| C2 |
1.4035 |
|
1.3972 |
2.4311 |
2.8154 |
2.4396 |
2.5328 |
2.7241 |
1.0840 |
2.1563 |
3.4131 |
3.9014 |
3.4127 |
| C3 |
2.4168 |
1.3972 |
|
1.4093 |
2.4383 |
2.8095 |
3.7950 |
4.1192 |
2.1773 |
1.0863 |
2.1654 |
3.4232 |
3.8951 |
| C4 |
2.7895 |
2.4311 |
1.4093 |
|
1.4030 |
2.4278 |
4.2636 |
4.9310 |
3.4281 |
2.1668 |
1.0865 |
2.1633 |
3.4223 |
| C5 |
2.4206 |
2.8154 |
2.4383 |
1.4030 |
|
1.4037 |
3.7370 |
4.7014 |
3.8988 |
3.4209 |
2.1612 |
1.0860 |
2.1778 |
| C6 |
1.3978 |
2.4396 |
2.8095 |
2.4278 |
1.4037 |
| 2.4341 |
3.5353 |
3.4069 |
3.8958 |
3.4127 |
2.1624 |
1.0860 |
| N7 |
1.4762 |
2.5328 |
3.7950 |
4.2636 |
3.7370 |
2.4341 |
|
1.2697 |
2.7432 |
4.6835 |
5.3499 |
4.5961 |
2.5922 |
| O8 |
2.2824 |
2.7241 |
4.1192 |
4.9310 |
4.7014 |
3.5353 |
1.2697 |
| 2.4070 |
4.7919 |
5.9968 |
5.6580 |
3.8435 |
| H9 |
2.1443 |
1.0840 |
2.1773 |
3.4281 |
3.8988 |
3.4069 |
2.7432 |
2.4070 |
| 2.5178 |
4.3286 |
4.9847 |
4.2833 |
| H10 |
3.4040 |
2.1563 |
1.0863 |
2.1668 |
3.4209 |
3.8958 |
4.6835 |
4.7919 |
2.5178 |
| 2.4918 |
4.3188 |
4.9813 |
| H11 |
3.8760 |
3.4131 |
2.1654 |
1.0865 |
2.1612 |
3.4127 |
5.3499 |
5.9968 |
4.3286 |
2.4918 |
| 2.4916 |
4.3249 |
| H12 |
3.4060 |
3.9014 |
3.4232 |
2.1633 |
1.0860 |
2.1624 |
4.5961 |
5.6580 |
4.9847 |
4.3188 |
2.4916 |
| 2.5150 |
| H13 |
2.1454 |
3.4127 |
3.8951 |
3.4223 |
2.1778 |
1.0860 |
2.5922 |
3.8435 |
4.2833 |
4.9813 |
4.3249 |
2.5150 |
|
Maximum atom distance is 5.9968Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.286 |
|
C1 |
C6 |
C5 |
119.545 |
|
C1 |
N7 |
O8 |
112.228 |
|
C2 |
C1 |
C6 |
121.117 |
|
C2 |
C1 |
N7 |
123.153 |
|
C2 |
C3 |
C4 |
120.050 |
|
C3 |
C4 |
C5 |
120.235 |
|
C4 |
C5 |
C6 |
119.767 |
|
C6 |
C1 |
N7 |
115.729 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.526 |
|
C1 |
C6 |
H13 |
118.947 |
|
C2 |
C3 |
H10 |
119.993 |
|
C3 |
C2 |
H9 |
122.188 |
|
C3 |
C4 |
H11 |
119.812 |
|
C4 |
C3 |
H10 |
119.957 |
|
C4 |
C5 |
H12 |
120.190 |
|
C5 |
C4 |
H11 |
119.954 |
|
C5 |
C6 |
H13 |
121.507 |
|
C6 |
C5 |
H12 |
120.044 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.