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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(T)/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6049 |
0.0000 |
|
0.5602 |
-0.2282 |
0.0000 |
| C2 |
-1.0614 |
-0.3261 |
0.0000 |
|
-0.7023 |
-0.8600 |
0.0000 |
| C3 |
-0.7618 |
-1.6988 |
0.0000 |
|
-1.8606 |
-0.0648 |
0.0000 |
| C4 |
0.5857 |
-2.1326 |
0.0000 |
|
-1.7542 |
1.3468 |
0.0000 |
| C5 |
1.6384 |
-1.1946 |
0.0000 |
|
-0.4884 |
1.9680 |
0.0000 |
| C6 |
1.3424 |
0.1839 |
0.0000 |
|
0.6767 |
1.1739 |
0.0000 |
| N7 |
-0.2000 |
2.0575 |
0.0000 |
|
1.8301 |
-0.9613 |
0.0000 |
| O8 |
-1.3773 |
2.3957 |
0.0000 |
|
1.6993 |
-2.1791 |
0.0000 |
| H9 |
-2.0930 |
0.0436 |
0.0000 |
|
-0.7491 |
-1.9549 |
0.0000 |
| H10 |
-1.5735 |
-2.4373 |
0.0000 |
|
-2.8508 |
-0.5380 |
0.0000 |
| H11 |
0.8114 |
-3.2067 |
0.0000 |
|
-2.6638 |
1.9609 |
0.0000 |
| H12 |
2.6814 |
-1.5350 |
0.0000 |
|
-0.4103 |
3.0623 |
0.0000 |
| H13 |
2.1316 |
0.9461 |
0.0000 |
|
1.6802 |
1.6174 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4118 |
2.4264 |
2.7994 |
2.4336 |
1.4069 |
1.4663 |
2.2592 |
2.1670 |
3.4251 |
3.8970 |
3.4306 |
2.1588 |
| C2 |
1.4118 |
|
1.4050 |
2.4446 |
2.8361 |
2.4573 |
2.5345 |
2.7401 |
1.0959 |
2.1725 |
3.4359 |
3.9331 |
3.4371 |
| C3 |
2.4264 |
1.4050 |
|
1.4156 |
2.4526 |
2.8235 |
3.7981 |
4.1405 |
2.1927 |
1.0975 |
2.1791 |
3.4470 |
3.9201 |
| C4 |
2.7994 |
2.4446 |
1.4156 |
|
1.4100 |
2.4369 |
4.2631 |
4.9354 |
3.4512 |
2.1806 |
1.0976 |
2.1792 |
3.4450 |
| C5 |
2.4336 |
2.8361 |
2.4526 |
1.4100 |
|
1.4099 |
3.7358 |
4.6888 |
3.9315 |
3.4440 |
2.1755 |
1.0971 |
2.1967 |
| C6 |
1.4069 |
2.4573 |
2.8235 |
2.4369 |
1.4099 |
| 2.4268 |
3.5055 |
3.4383 |
3.9209 |
3.4320 |
2.1788 |
1.0971 |
| N7 |
1.4663 |
2.5345 |
3.7981 |
4.2631 |
3.7358 |
2.4268 |
|
1.2248 |
2.7639 |
4.7001 |
5.3605 |
4.6053 |
2.5830 |
| O8 |
2.2592 |
2.7401 |
4.1405 |
4.9354 |
4.6888 |
3.5055 |
1.2248 |
| 2.4586 |
4.8370 |
6.0148 |
5.6500 |
3.7966 |
| H9 |
2.1670 |
1.0959 |
2.1927 |
3.4512 |
3.9315 |
3.4383 |
2.7639 |
2.4586 |
| 2.5347 |
4.3589 |
5.0286 |
4.3199 |
| H10 |
3.4251 |
2.1725 |
1.0975 |
2.1806 |
3.4440 |
3.9209 |
4.7001 |
4.8370 |
2.5347 |
| 2.5059 |
4.3495 |
5.0175 |
| H11 |
3.8970 |
3.4359 |
2.1791 |
1.0976 |
2.1755 |
3.4320 |
5.3605 |
6.0148 |
4.3589 |
2.5059 |
| 2.5083 |
4.3576 |
| H12 |
3.4306 |
3.9331 |
3.4470 |
2.1792 |
1.0971 |
2.1788 |
4.6053 |
5.6500 |
5.0286 |
4.3495 |
2.5083 |
| 2.5412 |
| H13 |
2.1588 |
3.4371 |
3.9201 |
3.4450 |
2.1967 |
1.0971 |
2.5830 |
3.7966 |
4.3199 |
5.0175 |
4.3576 |
2.5412 |
|
Maximum atom distance is 6.0148Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.943 |
|
C1 |
C6 |
C5 |
119.531 |
|
C1 |
N7 |
O8 |
113.867 |
|
C2 |
C1 |
C6 |
121.332 |
|
C2 |
C1 |
N7 |
123.416 |
|
C2 |
C3 |
C4 |
120.157 |
|
C3 |
C4 |
C5 |
120.454 |
|
C4 |
C5 |
C6 |
119.582 |
|
C6 |
C1 |
N7 |
115.252 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.029 |
|
C1 |
C6 |
H13 |
118.588 |
|
C2 |
C3 |
H10 |
119.984 |
|
C3 |
C2 |
H9 |
122.028 |
|
C3 |
C4 |
H11 |
119.709 |
|
C4 |
C3 |
H10 |
119.860 |
|
C4 |
C5 |
H12 |
120.223 |
|
C5 |
C4 |
H11 |
119.837 |
|
C5 |
C6 |
H13 |
121.881 |
|
C6 |
C5 |
H12 |
120.195 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.