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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
MP2=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5976 |
0.0000 |
|
0.5539 |
-0.2243 |
0.0000 |
| C2 |
-1.0565 |
-0.3204 |
0.0000 |
|
-0.6935 |
-0.8590 |
0.0000 |
| C3 |
-0.7624 |
-1.6815 |
0.0000 |
|
-1.8447 |
-0.0754 |
0.0000 |
| C4 |
0.5704 |
-2.1171 |
0.0000 |
|
-1.7481 |
1.3234 |
0.0000 |
| C5 |
1.6173 |
-1.1904 |
0.0000 |
|
-0.4962 |
1.9459 |
0.0000 |
| C6 |
1.3314 |
0.1757 |
0.0000 |
|
0.6627 |
1.1681 |
0.0000 |
| N7 |
-0.1820 |
2.0316 |
0.0000 |
|
1.8147 |
-0.9314 |
0.0000 |
| O8 |
-1.3541 |
2.3929 |
0.0000 |
|
1.7095 |
-2.1533 |
0.0000 |
| H9 |
-2.0781 |
0.0458 |
0.0000 |
|
-0.7377 |
-1.9433 |
0.0000 |
| H10 |
-1.5687 |
-2.4094 |
0.0000 |
|
-2.8221 |
-0.5495 |
0.0000 |
| H11 |
0.7900 |
-3.1812 |
0.0000 |
|
-2.6519 |
1.9265 |
0.0000 |
| H12 |
2.6481 |
-1.5322 |
0.0000 |
|
-0.4260 |
3.0296 |
0.0000 |
| H13 |
2.1143 |
0.9289 |
0.0000 |
|
1.6547 |
1.6110 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3996 |
2.4032 |
2.7739 |
2.4109 |
1.3966 |
1.4455 |
2.2487 |
2.1501 |
3.3916 |
3.8604 |
3.3983 |
2.1401 |
| C2 |
1.3996 |
|
1.3926 |
2.4238 |
2.8118 |
2.4389 |
2.5093 |
2.7295 |
1.0852 |
2.1510 |
3.4050 |
3.8978 |
3.4080 |
| C3 |
2.4032 |
1.3926 |
|
1.4021 |
2.4298 |
2.7988 |
3.7582 |
4.1171 |
2.1713 |
1.0863 |
2.1585 |
3.4137 |
3.8845 |
| C4 |
2.7739 |
2.4238 |
1.4021 |
|
1.3981 |
2.4158 |
4.2163 |
4.9034 |
3.4194 |
2.1590 |
1.0866 |
2.1585 |
3.4149 |
| C5 |
2.4109 |
2.8118 |
2.4298 |
1.3981 |
|
1.3957 |
3.6903 |
4.6550 |
3.8966 |
3.4113 |
2.1558 |
1.0860 |
2.1768 |
| C6 |
1.3966 |
2.4389 |
2.7988 |
2.4158 |
1.3957 |
| 2.3947 |
3.4825 |
3.4120 |
3.8851 |
3.4002 |
2.1565 |
1.0864 |
| N7 |
1.4455 |
2.5093 |
3.7582 |
4.2163 |
3.6903 |
2.3947 |
|
1.2265 |
2.7457 |
4.6525 |
5.3026 |
4.5508 |
2.5474 |
| O8 |
2.2487 |
2.7295 |
4.1171 |
4.9034 |
4.6550 |
3.4825 |
1.2265 |
| 2.4563 |
4.8071 |
5.9722 |
5.6057 |
3.7647 |
| H9 |
2.1501 |
1.0852 |
2.1713 |
3.4194 |
3.8966 |
3.4120 |
2.7457 |
2.4563 |
| 2.5075 |
4.3173 |
4.9827 |
4.2844 |
| H10 |
3.3916 |
2.1510 |
1.0863 |
2.1590 |
3.4113 |
3.8851 |
4.6525 |
4.8071 |
2.5075 |
| 2.4818 |
4.3071 |
4.9708 |
| H11 |
3.8604 |
3.4050 |
2.1585 |
1.0866 |
2.1558 |
3.4002 |
5.3026 |
5.9722 |
4.3173 |
2.4818 |
| 2.4842 |
4.3181 |
| H12 |
3.3983 |
3.8978 |
3.4137 |
2.1585 |
1.0860 |
2.1565 |
4.5508 |
5.6057 |
4.9827 |
4.3071 |
2.4842 |
| 2.5183 |
| H13 |
2.1401 |
3.4080 |
3.8845 |
3.4149 |
2.1768 |
1.0864 |
2.5474 |
3.7647 |
4.2844 |
4.9708 |
4.3181 |
2.5183 |
|
Maximum atom distance is 5.9722Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.791 |
|
C1 |
C6 |
C5 |
119.400 |
|
C1 |
N7 |
O8 |
114.366 |
|
C2 |
C1 |
C6 |
121.434 |
|
C2 |
C1 |
N7 |
123.752 |
|
C2 |
C3 |
C4 |
120.293 |
|
C3 |
C4 |
C5 |
120.388 |
|
C4 |
C5 |
C6 |
119.695 |
|
C6 |
C1 |
N7 |
114.814 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.298 |
|
C1 |
C6 |
H13 |
118.527 |
|
C2 |
C3 |
H10 |
119.880 |
|
C3 |
C2 |
H9 |
121.911 |
|
C3 |
C4 |
H11 |
119.763 |
|
C4 |
C3 |
H10 |
119.827 |
|
C4 |
C5 |
H12 |
120.142 |
|
C5 |
C4 |
H11 |
119.849 |
|
C5 |
C6 |
H13 |
122.073 |
|
C6 |
C5 |
H12 |
120.164 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.