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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
B3LYPultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5999 |
0.0000 |
|
0.5569 |
-0.2230 |
0.0000 |
| C2 |
-1.0540 |
-0.3251 |
0.0000 |
|
-0.6936 |
-0.8576 |
0.0000 |
| C3 |
-0.7606 |
-1.6825 |
0.0000 |
|
-1.8447 |
-0.0807 |
0.0000 |
| C4 |
0.5747 |
-2.1126 |
0.0000 |
|
-1.7476 |
1.3188 |
0.0000 |
| C5 |
1.6210 |
-1.1871 |
0.0000 |
|
-0.4994 |
1.9461 |
0.0000 |
| C6 |
1.3329 |
0.1767 |
0.0000 |
|
0.6596 |
1.1717 |
0.0000 |
| N7 |
-0.1913 |
2.0283 |
0.0000 |
|
1.8119 |
-0.9316 |
0.0000 |
| O8 |
-1.3590 |
2.3910 |
0.0000 |
|
1.7145 |
-2.1504 |
0.0000 |
| H9 |
-2.0730 |
0.0475 |
0.0000 |
|
-0.7265 |
-1.9422 |
0.0000 |
| H10 |
-1.5640 |
-2.4140 |
0.0000 |
|
-2.8224 |
-0.5546 |
0.0000 |
| H11 |
0.7961 |
-3.1765 |
0.0000 |
|
-2.6530 |
1.9198 |
0.0000 |
| H12 |
2.6519 |
-1.5287 |
0.0000 |
|
-0.4334 |
3.0302 |
0.0000 |
| H13 |
2.1159 |
0.9295 |
0.0000 |
|
1.6494 |
1.6188 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4023 |
2.4058 |
2.7727 |
2.4127 |
1.3985 |
1.4412 |
2.2483 |
2.1454 |
3.3955 |
3.8594 |
3.4006 |
2.1414 |
| C2 |
1.4023 |
|
1.3888 |
2.4182 |
2.8104 |
2.4391 |
2.5065 |
2.7331 |
1.0851 |
2.1503 |
3.3990 |
3.8965 |
3.4091 |
| C3 |
2.4058 |
1.3888 |
|
1.4028 |
2.4326 |
2.8000 |
3.7543 |
4.1172 |
2.1716 |
1.0865 |
2.1576 |
3.4160 |
3.8855 |
| C4 |
2.7727 |
2.4182 |
1.4028 |
|
1.3970 |
2.4116 |
4.2112 |
4.9011 |
3.4171 |
2.1598 |
1.0867 |
2.1578 |
3.4102 |
| C5 |
2.4127 |
2.8104 |
2.4326 |
1.3970 |
|
1.3939 |
3.6910 |
4.6565 |
3.8949 |
3.4132 |
2.1537 |
1.0861 |
2.1736 |
| C6 |
1.3985 |
2.4391 |
2.8000 |
2.4116 |
1.3939 |
| 2.3982 |
3.4856 |
3.4084 |
3.8864 |
3.3960 |
2.1560 |
1.0861 |
| N7 |
1.4412 |
2.5065 |
3.7543 |
4.2112 |
3.6910 |
2.3982 |
|
1.2227 |
2.7321 |
4.6496 |
5.2977 |
4.5537 |
2.5555 |
| O8 |
2.2483 |
2.7331 |
4.1172 |
4.9011 |
4.6565 |
3.4856 |
1.2227 |
| 2.4498 |
4.8093 |
5.9700 |
5.6082 |
3.7697 |
| H9 |
2.1454 |
1.0851 |
2.1716 |
3.4171 |
3.8949 |
3.4084 |
2.7321 |
2.4498 |
| 2.5136 |
4.3159 |
4.9810 |
4.2808 |
| H10 |
3.3955 |
2.1503 |
1.0865 |
2.1598 |
3.4132 |
3.8864 |
4.6496 |
4.8093 |
2.5136 |
| 2.4802 |
4.3079 |
4.9720 |
| H11 |
3.8594 |
3.3990 |
2.1576 |
1.0867 |
2.1537 |
3.3960 |
5.2977 |
5.9700 |
4.3159 |
2.4802 |
| 2.4818 |
4.3130 |
| H12 |
3.4006 |
3.8965 |
3.4160 |
2.1578 |
1.0861 |
2.1560 |
4.5537 |
5.6082 |
4.9810 |
4.3079 |
2.4818 |
| 2.5160 |
| H13 |
2.1414 |
3.4091 |
3.8855 |
3.4102 |
2.1736 |
1.0861 |
2.5555 |
3.7697 |
4.2808 |
4.9720 |
4.3130 |
2.5160 |
|
Maximum atom distance is 5.9700Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.076 |
|
C1 |
C6 |
C5 |
119.541 |
|
C1 |
N7 |
O8 |
114.880 |
|
C2 |
C1 |
C6 |
121.117 |
|
C2 |
C1 |
N7 |
123.643 |
|
C2 |
C3 |
C4 |
120.047 |
|
C3 |
C4 |
C5 |
120.653 |
|
C4 |
C5 |
C6 |
119.566 |
|
C6 |
C1 |
N7 |
115.240 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.644 |
|
C1 |
C6 |
H13 |
118.514 |
|
C2 |
C3 |
H10 |
120.123 |
|
C3 |
C2 |
H9 |
122.280 |
|
C3 |
C4 |
H11 |
119.607 |
|
C4 |
C3 |
H10 |
119.830 |
|
C4 |
C5 |
H12 |
120.169 |
|
C5 |
C4 |
H11 |
119.739 |
|
C5 |
C6 |
H13 |
121.945 |
|
C6 |
C5 |
H12 |
120.265 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.