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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/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5921 |
0.0000 |
|
0.5465 |
-0.2280 |
0.0000 |
| C2 |
-1.0541 |
-0.3183 |
0.0000 |
|
-0.6996 |
-0.8503 |
0.0000 |
| C3 |
-0.7559 |
-1.6704 |
0.0000 |
|
-1.8327 |
-0.0545 |
0.0000 |
| C4 |
0.5694 |
-2.1055 |
0.0000 |
|
-1.7240 |
1.3362 |
0.0000 |
| C5 |
1.6083 |
-1.1814 |
0.0000 |
|
-0.4712 |
1.9391 |
0.0000 |
| C6 |
1.3271 |
0.1780 |
0.0000 |
|
0.6752 |
1.1563 |
0.0000 |
| N7 |
-0.1823 |
2.0150 |
0.0000 |
|
1.7895 |
-0.9440 |
0.0000 |
| O8 |
-1.3490 |
2.3796 |
0.0000 |
|
1.6768 |
-2.1612 |
0.0000 |
| H9 |
-2.0711 |
0.0457 |
0.0000 |
|
-0.7552 |
-1.9291 |
0.0000 |
| H10 |
-1.5571 |
-2.3966 |
0.0000 |
|
-2.8113 |
-0.5144 |
0.0000 |
| H11 |
0.7883 |
-3.1640 |
0.0000 |
|
-2.6166 |
1.9456 |
0.0000 |
| H12 |
2.6341 |
-1.5221 |
0.0000 |
|
-0.3907 |
3.0171 |
0.0000 |
| H13 |
2.1054 |
0.9284 |
0.0000 |
|
1.6674 |
1.5857 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3928 |
2.3855 |
2.7571 |
2.3941 |
1.3902 |
1.4345 |
2.2395 |
2.1420 |
3.3700 |
3.8379 |
3.3776 |
2.1321 |
| C2 |
1.3928 |
|
1.3847 |
2.4146 |
2.7988 |
2.4324 |
2.4908 |
2.7140 |
1.0802 |
2.1383 |
3.3900 |
3.8797 |
3.3966 |
| C3 |
2.3855 |
1.3847 |
|
1.3949 |
2.4142 |
2.7849 |
3.7298 |
4.0933 |
2.1622 |
1.0813 |
2.1483 |
3.3932 |
3.8654 |
| C4 |
2.7571 |
2.4146 |
1.3949 |
|
1.3904 |
2.4059 |
4.1885 |
4.8782 |
3.4059 |
2.1464 |
1.0808 |
2.1455 |
3.4005 |
| C5 |
2.3941 |
2.7988 |
2.4142 |
1.3904 |
|
1.3881 |
3.6637 |
4.6289 |
3.8786 |
3.3906 |
2.1454 |
1.0809 |
2.1675 |
| C6 |
1.3902 |
2.4324 |
2.7849 |
2.4059 |
1.3881 |
| 2.3776 |
3.4654 |
3.4008 |
3.8662 |
3.3851 |
2.1444 |
1.0811 |
| N7 |
1.4345 |
2.4908 |
3.7298 |
4.1885 |
3.6637 |
2.3776 |
|
1.2224 |
2.7287 |
4.6208 |
5.2691 |
4.5214 |
2.5327 |
| O8 |
2.2395 |
2.7140 |
4.0933 |
4.8782 |
4.6289 |
3.4654 |
1.2224 |
| 2.4430 |
4.7808 |
5.9414 |
5.5757 |
3.7470 |
| H9 |
2.1420 |
1.0802 |
2.1622 |
3.4059 |
3.8786 |
3.4008 |
2.7287 |
2.4430 |
| 2.4958 |
4.2987 |
4.9596 |
4.2688 |
| H10 |
3.3700 |
2.1383 |
1.0813 |
2.1464 |
3.3906 |
3.8662 |
4.6208 |
4.7808 |
2.4958 |
| 2.4678 |
4.2815 |
4.9467 |
| H11 |
3.8379 |
3.3900 |
2.1483 |
1.0808 |
2.1454 |
3.3851 |
5.2691 |
5.9414 |
4.2987 |
2.4678 |
| 2.4704 |
4.2991 |
| H12 |
3.3776 |
3.8797 |
3.3932 |
2.1455 |
1.0809 |
2.1444 |
4.5214 |
5.5757 |
4.9596 |
4.2815 |
2.4704 |
| 2.5068 |
| H13 |
2.1321 |
3.3966 |
3.8654 |
3.4005 |
2.1675 |
1.0811 |
2.5327 |
3.7470 |
4.2688 |
4.9467 |
4.2991 |
2.5068 |
|
Maximum atom distance is 5.9414Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.378 |
|
C1 |
C6 |
C5 |
119.016 |
|
C1 |
N7 |
O8 |
114.658 |
|
C2 |
C1 |
C6 |
121.853 |
|
C2 |
C1 |
N7 |
123.514 |
|
C2 |
C3 |
C4 |
120.611 |
|
C3 |
C4 |
C5 |
120.171 |
|
C4 |
C5 |
C6 |
119.971 |
|
C6 |
C1 |
N7 |
114.632 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.491 |
|
C1 |
C6 |
H13 |
118.716 |
|
C2 |
C3 |
H10 |
119.749 |
|
C3 |
C2 |
H9 |
122.131 |
|
C3 |
C4 |
H11 |
119.856 |
|
C4 |
C3 |
H10 |
119.640 |
|
C4 |
C5 |
H12 |
119.971 |
|
C5 |
C4 |
H11 |
119.973 |
|
C5 |
C6 |
H13 |
122.269 |
|
C6 |
C5 |
H12 |
120.058 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.