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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
CCSD=FULL/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5907 |
0.0000 |
|
0.5482 |
-0.2200 |
0.0000 |
| C2 |
-1.0518 |
-0.3251 |
0.0000 |
|
-0.6935 |
-0.8550 |
0.0000 |
| C3 |
-0.7564 |
-1.6803 |
0.0000 |
|
-1.8412 |
-0.0761 |
0.0000 |
| C4 |
0.5733 |
-2.1110 |
0.0000 |
|
-1.7456 |
1.3183 |
0.0000 |
| C5 |
1.6136 |
-1.1875 |
0.0000 |
|
-0.5010 |
1.9398 |
0.0000 |
| C6 |
1.3250 |
0.1750 |
0.0000 |
|
0.6559 |
1.1645 |
0.0000 |
| N7 |
-0.1922 |
2.0359 |
0.0000 |
|
1.8178 |
-0.9367 |
0.0000 |
| O8 |
-1.3487 |
2.3910 |
0.0000 |
|
1.7166 |
-2.1422 |
0.0000 |
| H9 |
-2.0724 |
0.0311 |
0.0000 |
|
-0.7430 |
-1.9348 |
0.0000 |
| H10 |
-1.5574 |
-2.4078 |
0.0000 |
|
-2.8147 |
-0.5485 |
0.0000 |
| H11 |
0.7935 |
-3.1706 |
0.0000 |
|
-2.6470 |
1.9173 |
0.0000 |
| H12 |
2.6413 |
-1.5250 |
0.0000 |
|
-0.4315 |
3.0193 |
0.0000 |
| H13 |
2.1079 |
0.9221 |
0.0000 |
|
1.6409 |
1.6128 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3946 |
2.3937 |
2.7619 |
2.4012 |
1.3887 |
1.4578 |
2.2495 |
2.1466 |
3.3789 |
3.8442 |
3.3843 |
2.1338 |
| C2 |
1.3946 |
|
1.3871 |
2.4146 |
2.8014 |
2.4288 |
2.5125 |
2.7323 |
1.0809 |
2.1432 |
3.3915 |
3.8832 |
3.3969 |
| C3 |
2.3937 |
1.3871 |
|
1.3977 |
2.4207 |
2.7882 |
3.7588 |
4.1142 |
2.1589 |
1.0821 |
2.1501 |
3.4013 |
3.8700 |
| C4 |
2.7619 |
2.4146 |
1.3977 |
|
1.3911 |
2.4064 |
4.2169 |
4.8952 |
3.4041 |
2.1513 |
1.0823 |
2.1495 |
3.3992 |
| C5 |
2.4012 |
2.8014 |
2.4207 |
1.3911 |
|
1.3927 |
3.6947 |
4.6455 |
3.8822 |
3.3977 |
2.1461 |
1.0817 |
2.1667 |
| C6 |
1.3887 |
2.4288 |
2.7882 |
2.4064 |
1.3927 |
| 2.4010 |
3.4727 |
3.4004 |
3.8703 |
3.3876 |
2.1501 |
1.0822 |
| N7 |
1.4578 |
2.5125 |
3.7588 |
4.2169 |
3.6947 |
2.4010 |
|
1.2098 |
2.7484 |
4.6487 |
5.2990 |
4.5507 |
2.5556 |
| O8 |
2.2495 |
2.7323 |
4.1142 |
4.8952 |
4.6455 |
3.4727 |
1.2098 |
| 2.4684 |
4.8034 |
5.9600 |
5.5907 |
3.7558 |
| H9 |
2.1466 |
1.0809 |
2.1589 |
3.4041 |
3.8822 |
3.4004 |
2.7484 |
2.4684 |
| 2.4927 |
4.2970 |
4.9639 |
4.2741 |
| H10 |
3.3789 |
2.1432 |
1.0821 |
2.1513 |
3.3977 |
3.8703 |
4.6487 |
4.8034 |
2.4927 |
| 2.4715 |
4.2906 |
4.9520 |
| H11 |
3.8442 |
3.3915 |
2.1501 |
1.0823 |
2.1461 |
3.3876 |
5.2990 |
5.9600 |
4.2970 |
2.4715 |
| 2.4744 |
4.2986 |
| H12 |
3.3843 |
3.8832 |
3.4013 |
2.1495 |
1.0817 |
2.1501 |
4.5507 |
5.5907 |
4.9639 |
4.2906 |
2.4744 |
| 2.5046 |
| H13 |
2.1338 |
3.3969 |
3.8700 |
3.3992 |
2.1667 |
1.0822 |
2.5556 |
3.7558 |
4.2741 |
4.9520 |
4.2986 |
2.5046 |
|
Maximum atom distance is 5.9600Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.751 |
|
C1 |
C6 |
C5 |
119.381 |
|
C1 |
N7 |
O8 |
114.650 |
|
C2 |
C1 |
C6 |
121.533 |
|
C2 |
C1 |
N7 |
123.470 |
|
C2 |
C3 |
C4 |
120.243 |
|
C3 |
C4 |
C5 |
120.456 |
|
C4 |
C5 |
C6 |
119.636 |
|
C6 |
C1 |
N7 |
114.997 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.714 |
|
C1 |
C6 |
H13 |
118.921 |
|
C2 |
C3 |
H10 |
119.949 |
|
C3 |
C2 |
H9 |
121.535 |
|
C3 |
C4 |
H11 |
119.685 |
|
C4 |
C3 |
H10 |
119.807 |
|
C4 |
C5 |
H12 |
120.221 |
|
C5 |
C4 |
H11 |
119.859 |
|
C5 |
C6 |
H13 |
121.698 |
|
C6 |
C5 |
H12 |
120.143 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.