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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
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5952 |
0.0000 |
|
0.5380 |
-0.2545 |
0.0000 |
| C2 |
-1.0497 |
-0.3224 |
0.0000 |
|
-0.7403 |
-0.8110 |
0.0000 |
| C3 |
-0.7594 |
-1.6741 |
0.0000 |
|
-1.8380 |
0.0294 |
0.0000 |
| C4 |
0.5690 |
-2.1027 |
0.0000 |
|
-1.6574 |
1.4135 |
0.0000 |
| C5 |
1.6111 |
-1.1831 |
0.0000 |
|
-0.3805 |
1.9623 |
0.0000 |
| C6 |
1.3250 |
0.1748 |
0.0000 |
|
0.7246 |
1.1230 |
0.0000 |
| N7 |
-0.1926 |
2.0197 |
0.0000 |
|
1.7434 |
-1.0378 |
0.0000 |
| O8 |
-1.3415 |
2.3808 |
0.0000 |
|
1.5785 |
-2.2307 |
0.0000 |
| H9 |
-2.0657 |
0.0520 |
0.0000 |
|
-0.8363 |
-1.8895 |
0.0000 |
| H10 |
-1.5613 |
-2.4026 |
0.0000 |
|
-2.8395 |
-0.3839 |
0.0000 |
| H11 |
0.7887 |
-3.1639 |
0.0000 |
|
-2.5228 |
2.0659 |
0.0000 |
| H12 |
2.6387 |
-1.5249 |
0.0000 |
|
-0.2500 |
3.0374 |
0.0000 |
| H13 |
2.1040 |
0.9279 |
0.0000 |
|
1.7385 |
1.5051 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3942 |
2.3930 |
2.7572 |
2.3996 |
1.3901 |
1.4375 |
2.2334 |
2.1359 |
3.3800 |
3.8410 |
3.3849 |
2.1301 |
| C2 |
1.3942 |
|
1.3825 |
2.4062 |
2.7966 |
2.4262 |
2.4940 |
2.7189 |
1.0828 |
2.1422 |
3.3844 |
3.8795 |
3.3925 |
| C3 |
2.3930 |
1.3825 |
|
1.3959 |
2.4209 |
2.7863 |
3.7370 |
4.0964 |
2.1646 |
1.0834 |
2.1486 |
3.4014 |
3.8690 |
| C4 |
2.7572 |
2.4062 |
1.3959 |
|
1.3899 |
2.3997 |
4.1922 |
4.8736 |
3.4036 |
2.1513 |
1.0837 |
2.1489 |
3.3971 |
| C5 |
2.3996 |
2.7966 |
2.4209 |
1.3899 |
|
1.3877 |
3.6758 |
4.6281 |
3.8787 |
3.3987 |
2.1448 |
1.0829 |
2.1677 |
| C6 |
1.3901 |
2.4262 |
2.7863 |
2.3997 |
1.3877 |
| 2.3889 |
3.4607 |
3.3929 |
3.8696 |
3.3815 |
2.1482 |
1.0834 |
| N7 |
1.4375 |
2.4940 |
3.7370 |
4.1922 |
3.6758 |
2.3889 |
|
1.2043 |
2.7167 |
4.6293 |
5.2757 |
4.5366 |
2.5429 |
| O8 |
2.2334 |
2.7189 |
4.0964 |
4.8736 |
4.6281 |
3.4607 |
1.2043 |
| 2.4388 |
4.7884 |
5.9398 |
5.5764 |
3.7393 |
| H9 |
2.1359 |
1.0828 |
2.1646 |
3.4036 |
3.8787 |
3.3929 |
2.7167 |
2.4388 |
| 2.5059 |
4.3000 |
4.9616 |
4.2606 |
| H10 |
3.3800 |
2.1422 |
1.0834 |
2.1513 |
3.3987 |
3.8696 |
4.6293 |
4.7884 |
2.5059 |
| 2.4703 |
4.2907 |
4.9524 |
| H11 |
3.8410 |
3.3844 |
2.1486 |
1.0837 |
2.1448 |
3.3815 |
5.2757 |
5.9398 |
4.3000 |
2.4703 |
| 2.4716 |
4.2980 |
| H12 |
3.3849 |
3.8795 |
3.4014 |
2.1489 |
1.0829 |
2.1482 |
4.5366 |
5.5764 |
4.9616 |
4.2907 |
2.4716 |
| 2.5104 |
| H13 |
2.1301 |
3.3925 |
3.8690 |
3.3971 |
2.1677 |
1.0834 |
2.5429 |
3.7393 |
4.2606 |
4.9524 |
4.2980 |
2.5104 |
|
Maximum atom distance is 5.9398Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.037 |
|
C1 |
C6 |
C5 |
119.501 |
|
C1 |
N7 |
O8 |
115.145 |
|
C2 |
C1 |
C6 |
121.240 |
|
C2 |
C1 |
N7 |
123.458 |
|
C2 |
C3 |
C4 |
120.005 |
|
C3 |
C4 |
C5 |
120.689 |
|
C4 |
C5 |
C6 |
119.528 |
|
C6 |
C1 |
N7 |
115.302 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.613 |
|
C1 |
C6 |
H13 |
118.368 |
|
C2 |
C3 |
H10 |
120.135 |
|
C3 |
C2 |
H9 |
122.351 |
|
C3 |
C4 |
H11 |
119.582 |
|
C4 |
C3 |
H10 |
119.860 |
|
C4 |
C5 |
H12 |
120.175 |
|
C5 |
C4 |
H11 |
119.728 |
|
C5 |
C6 |
H13 |
122.131 |
|
C6 |
C5 |
H12 |
120.297 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.