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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5987 |
0.0000 |
|
0.5564 |
-0.2210 |
0.0000 |
| C2 |
-1.0526 |
-0.3258 |
0.0000 |
|
-0.6913 |
-0.8580 |
0.0000 |
| C3 |
-0.7548 |
-1.6829 |
0.0000 |
|
-1.8426 |
-0.0804 |
0.0000 |
| C4 |
0.5808 |
-2.1100 |
0.0000 |
|
-1.7467 |
1.3185 |
0.0000 |
| C5 |
1.6244 |
-1.1819 |
0.0000 |
|
-0.4990 |
1.9459 |
0.0000 |
| C6 |
1.3334 |
0.1815 |
0.0000 |
|
0.6607 |
1.1723 |
0.0000 |
| N7 |
-0.1936 |
2.0267 |
0.0000 |
|
1.8122 |
-0.9279 |
0.0000 |
| O8 |
-1.3722 |
2.3832 |
0.0000 |
|
1.7085 |
-2.1549 |
0.0000 |
| H9 |
-2.0720 |
0.0426 |
0.0000 |
|
-0.7251 |
-1.9414 |
0.0000 |
| H10 |
-1.5556 |
-2.4151 |
0.0000 |
|
-2.8187 |
-0.5545 |
0.0000 |
| H11 |
0.8044 |
-3.1721 |
0.0000 |
|
-2.6513 |
1.9183 |
0.0000 |
| H12 |
2.6549 |
-1.5206 |
0.0000 |
|
-0.4334 |
3.0287 |
0.0000 |
| H13 |
2.1138 |
0.9352 |
0.0000 |
|
1.6493 |
1.6194 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4010 |
2.4032 |
2.7702 |
2.4103 |
1.3971 |
1.4411 |
2.2510 |
2.1453 |
3.3916 |
3.8556 |
3.3971 |
2.1404 |
| C2 |
1.4010 |
|
1.3893 |
2.4189 |
2.8105 |
2.4393 |
2.5045 |
2.7278 |
1.0839 |
2.1489 |
3.3984 |
3.8953 |
3.4082 |
| C3 |
2.4032 |
1.3893 |
|
1.4022 |
2.4313 |
2.7993 |
3.7518 |
4.1126 |
2.1707 |
1.0851 |
2.1561 |
3.4135 |
3.8836 |
| C4 |
2.7702 |
2.4189 |
1.4022 |
|
1.3966 |
2.4118 |
4.2085 |
4.8992 |
3.4162 |
2.1580 |
1.0854 |
2.1563 |
3.4093 |
| C5 |
2.4103 |
2.8105 |
2.4313 |
1.3966 |
|
1.3941 |
3.6879 |
4.6572 |
3.8939 |
3.4107 |
2.1525 |
1.0847 |
2.1729 |
| C6 |
1.3971 |
2.4393 |
2.7993 |
2.4118 |
1.3941 |
| 2.3951 |
3.4882 |
3.4082 |
3.8843 |
3.3950 |
2.1549 |
1.0850 |
| N7 |
1.4411 |
2.5045 |
3.7518 |
4.2085 |
3.6879 |
2.3951 |
|
1.2313 |
2.7322 |
4.6459 |
5.2937 |
4.5495 |
2.5526 |
| O8 |
2.2510 |
2.7278 |
4.1126 |
4.8992 |
4.6572 |
3.4882 |
1.2313 |
| 2.4430 |
4.8017 |
5.9664 |
5.6087 |
3.7747 |
| H9 |
2.1453 |
1.0839 |
2.1707 |
3.4162 |
3.8939 |
3.4082 |
2.7322 |
2.4430 |
| 2.5113 |
4.3136 |
4.9786 |
4.2799 |
| H10 |
3.3916 |
2.1489 |
1.0851 |
2.1580 |
3.4107 |
3.8843 |
4.6459 |
4.8017 |
2.5113 |
| 2.4784 |
4.3045 |
4.9688 |
| H11 |
3.8556 |
3.3984 |
2.1561 |
1.0854 |
2.1525 |
3.3950 |
5.2937 |
5.9664 |
4.3136 |
2.4784 |
| 2.4802 |
4.3109 |
| H12 |
3.3971 |
3.8953 |
3.4135 |
2.1563 |
1.0847 |
2.1549 |
4.5495 |
5.6087 |
4.9786 |
4.3045 |
2.4802 |
| 2.5147 |
| H13 |
2.1404 |
3.4082 |
3.8836 |
3.4093 |
2.1729 |
1.0850 |
2.5526 |
3.7747 |
4.2799 |
4.9688 |
4.3109 |
2.5147 |
|
Maximum atom distance is 5.9664Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.917 |
|
C1 |
C6 |
C5 |
119.426 |
|
C1 |
N7 |
O8 |
114.547 |
|
C2 |
C1 |
C6 |
121.329 |
|
C2 |
C1 |
N7 |
123.574 |
|
C2 |
C3 |
C4 |
120.112 |
|
C3 |
C4 |
C5 |
120.621 |
|
C4 |
C5 |
C6 |
119.595 |
|
C6 |
C1 |
N7 |
115.097 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.835 |
|
C1 |
C6 |
H13 |
118.620 |
|
C2 |
C3 |
H10 |
120.059 |
|
C3 |
C2 |
H9 |
122.248 |
|
C3 |
C4 |
H11 |
119.625 |
|
C4 |
C3 |
H10 |
119.828 |
|
C4 |
C5 |
H12 |
120.161 |
|
C5 |
C4 |
H11 |
119.754 |
|
C5 |
C6 |
H13 |
121.953 |
|
C6 |
C5 |
H12 |
120.244 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.