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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
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5940 |
0.0000 |
|
0.5538 |
-0.2150 |
0.0000 |
| C2 |
-1.0499 |
-0.3163 |
0.0000 |
|
-0.6748 |
-0.8642 |
0.0000 |
| C3 |
-0.7665 |
-1.6656 |
0.0000 |
|
-1.8301 |
-0.1117 |
0.0000 |
| C4 |
0.5550 |
-2.1007 |
0.0000 |
|
-1.7574 |
1.2777 |
0.0000 |
| C5 |
1.5952 |
-1.1894 |
0.0000 |
|
-0.5315 |
1.9175 |
0.0000 |
| C6 |
1.3142 |
0.1680 |
0.0000 |
|
0.6322 |
1.1643 |
0.0000 |
| N7 |
-0.1886 |
2.0170 |
0.0000 |
|
1.8121 |
-0.9058 |
0.0000 |
| O8 |
-1.3026 |
2.3831 |
0.0000 |
|
1.7501 |
-2.0768 |
0.0000 |
| H9 |
-2.0610 |
0.0412 |
0.0000 |
|
-0.7076 |
-1.9362 |
0.0000 |
| H10 |
-1.5672 |
-2.3823 |
0.0000 |
|
-2.7881 |
-0.5988 |
0.0000 |
| H11 |
0.7678 |
-3.1547 |
0.0000 |
|
-2.6629 |
1.8575 |
0.0000 |
| H12 |
2.6143 |
-1.5299 |
0.0000 |
|
-0.4800 |
2.9908 |
0.0000 |
| H13 |
2.0986 |
0.9020 |
0.0000 |
|
1.6004 |
1.6299 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3896 |
2.3861 |
2.7513 |
2.3928 |
1.3815 |
1.4354 |
2.2130 |
2.1339 |
3.3638 |
3.8265 |
3.3683 |
2.1211 |
| C2 |
1.3896 |
|
1.3787 |
2.3999 |
2.7854 |
2.4131 |
2.4872 |
2.7112 |
1.0725 |
2.1298 |
3.3705 |
3.8599 |
3.3760 |
| C3 |
2.3861 |
1.3787 |
|
1.3913 |
2.4092 |
2.7733 |
3.7277 |
4.0840 |
2.1422 |
1.0747 |
2.1381 |
3.3835 |
3.8473 |
| C4 |
2.7513 |
2.3999 |
1.3913 |
|
1.3829 |
2.3923 |
4.1843 |
4.8533 |
3.3810 |
2.1409 |
1.0752 |
2.1369 |
3.3762 |
| C5 |
2.3928 |
2.7854 |
2.4092 |
1.3829 |
|
1.3862 |
3.6692 |
4.6000 |
3.8578 |
3.3800 |
2.1323 |
1.0744 |
2.1512 |
| C6 |
1.3815 |
2.4131 |
2.7733 |
2.3923 |
1.3862 |
| 2.3827 |
3.4284 |
3.3776 |
3.8479 |
3.3673 |
2.1384 |
1.0743 |
| N7 |
1.4354 |
2.4872 |
3.7277 |
4.1843 |
3.6692 |
2.3827 |
|
1.1727 |
2.7222 |
4.6103 |
5.2594 |
4.5207 |
2.5445 |
| O8 |
2.2130 |
2.7112 |
4.0840 |
4.8533 |
4.6000 |
3.4284 |
1.1727 |
| 2.4616 |
4.7727 |
5.9121 |
5.5365 |
3.7097 |
| H9 |
2.1339 |
1.0725 |
2.1422 |
3.3810 |
3.8578 |
3.3776 |
2.7222 |
2.4616 |
| 2.4733 |
4.2680 |
4.9322 |
4.2478 |
| H10 |
3.3638 |
2.1298 |
1.0747 |
2.1409 |
3.3800 |
3.8479 |
4.6103 |
4.7727 |
2.4733 |
| 2.4595 |
4.2676 |
4.9220 |
| H11 |
3.8265 |
3.3705 |
2.1381 |
1.0752 |
2.1323 |
3.3673 |
5.2594 |
5.9121 |
4.2680 |
2.4595 |
| 2.4596 |
4.2694 |
| H12 |
3.3683 |
3.8599 |
3.3835 |
2.1369 |
1.0744 |
2.1384 |
4.5207 |
5.5365 |
4.9322 |
4.2676 |
2.4596 |
| 2.4859 |
| H13 |
2.1211 |
3.3760 |
3.8473 |
3.3762 |
2.1512 |
1.0743 |
2.5445 |
3.7097 |
4.2478 |
4.9220 |
4.2694 |
2.4859 |
|
Maximum atom distance is 5.9121Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.068 |
|
C1 |
C6 |
C5 |
119.661 |
|
C1 |
N7 |
O8 |
115.736 |
|
C2 |
C1 |
C6 |
121.108 |
|
C2 |
C1 |
N7 |
123.381 |
|
C2 |
C3 |
C4 |
120.085 |
|
C3 |
C4 |
C5 |
120.555 |
|
C4 |
C5 |
C6 |
119.524 |
|
C6 |
C1 |
N7 |
115.511 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.602 |
|
C1 |
C6 |
H13 |
118.939 |
|
C2 |
C3 |
H10 |
119.971 |
|
C3 |
C2 |
H9 |
121.330 |
|
C3 |
C4 |
H11 |
119.638 |
|
C4 |
C3 |
H10 |
119.945 |
|
C4 |
C5 |
H12 |
120.308 |
|
C5 |
C4 |
H11 |
119.807 |
|
C5 |
C6 |
H13 |
121.401 |
|
C6 |
C5 |
H12 |
120.169 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.