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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
B3LYP/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5997 |
0.0000 |
|
0.5559 |
-0.2249 |
0.0000 |
C2 |
-1.0166 |
-0.3828 |
0.0000 |
|
-0.7361 |
-0.7989 |
0.0000 |
C3 |
-0.6652 |
-1.7440 |
0.0000 |
|
-1.8662 |
0.0373 |
0.0000 |
C4 |
0.6972 |
-2.1190 |
0.0000 |
|
-1.7029 |
1.4409 |
0.0000 |
C5 |
1.7096 |
-1.1360 |
0.0000 |
|
-0.4121 |
2.0108 |
0.0000 |
C6 |
1.3639 |
0.2297 |
0.0000 |
|
0.7244 |
1.1782 |
0.0000 |
N7 |
-0.3135 |
2.1246 |
0.0000 |
|
1.8520 |
-1.0873 |
0.0000 |
O8 |
-1.5871 |
2.3274 |
0.0000 |
|
1.5624 |
-2.3441 |
0.0000 |
H9 |
-2.0664 |
-0.0530 |
0.0000 |
|
-0.8240 |
-1.8957 |
0.0000 |
H10 |
-1.4468 |
-2.5163 |
0.0000 |
|
-2.8752 |
-0.3976 |
0.0000 |
H11 |
0.9697 |
-3.1835 |
0.0000 |
|
-2.5876 |
2.0927 |
0.0000 |
H12 |
2.7662 |
-1.4366 |
0.0000 |
|
-0.2944 |
3.1030 |
0.0000 |
H13 |
2.1361 |
1.0122 |
0.0000 |
|
1.7393 |
1.6007 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
|
1.4138 |
2.4363 |
2.8066 |
2.4362 |
1.4132 |
1.5568 |
2.3461 |
2.1670 |
3.4354 |
3.9055 |
3.4348 |
2.1756 |
C2 |
1.4138 |
|
1.4059 |
2.4396 |
2.8283 |
2.4580 |
2.6041 |
2.7696 |
1.1003 |
2.1764 |
3.4336 |
3.9268 |
3.4476 |
C3 |
2.4363 |
1.4059 |
|
1.4130 |
2.4514 |
2.8307 |
3.8846 |
4.1745 |
2.1960 |
1.0987 |
2.1783 |
3.4452 |
3.9299 |
C4 |
2.8066 |
2.4396 |
1.4130 |
|
1.4111 |
2.4415 |
4.3623 |
4.9988 |
3.4504 |
2.1804 |
1.0988 |
2.1787 |
3.4460 |
C5 |
2.4362 |
2.8283 |
2.4514 |
1.4111 |
|
1.4088 |
3.8373 |
4.7816 |
3.9282 |
3.4449 |
2.1770 |
1.0985 |
2.1901 |
C6 |
1.4132 |
2.4580 |
2.8307 |
2.4415 |
1.4088 |
| 2.5307 |
3.6206 |
3.4419 |
3.9294 |
3.4359 |
2.1778 |
1.0994 |
N7 |
1.5568 |
2.6041 |
3.8846 |
4.3623 |
3.8373 |
2.5307 |
|
1.2897 |
2.7955 |
4.7773 |
5.4610 |
4.7081 |
2.6904 |
O8 |
2.3461 |
2.7696 |
4.1745 |
4.9988 |
4.7816 |
3.6206 |
1.2897 |
| 2.4282 |
4.8457 |
6.0751 |
5.7549 |
3.9487 |
H9 |
2.1670 |
1.1003 |
2.1960 |
3.4504 |
3.9282 |
3.4419 |
2.7955 |
2.4282 |
| 2.5399 |
4.3609 |
5.0267 |
4.3354 |
H10 |
3.4354 |
2.1764 |
1.0987 |
2.1804 |
3.4449 |
3.9294 |
4.7773 |
4.8457 |
2.5399 |
| 2.5069 |
4.3491 |
5.0286 |
H11 |
3.9055 |
3.4336 |
2.1783 |
1.0988 |
2.1770 |
3.4359 |
5.4610 |
6.0751 |
4.3609 |
2.5069 |
| 2.5058 |
4.3548 |
H12 |
3.4348 |
3.9268 |
3.4452 |
2.1787 |
1.0985 |
2.1778 |
4.7081 |
5.7549 |
5.0267 |
4.3491 |
2.5058 |
| 2.5285 |
H13 |
2.1756 |
3.4476 |
3.9299 |
3.4460 |
2.1901 |
1.0994 |
2.6904 |
3.9487 |
4.3354 |
5.0286 |
4.3548 |
2.5285 |
|
Maximum atom distance is 6.0751Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
119.547 |
|
C1 |
C6 |
C5 |
119.380 |
C1 |
N7 |
O8 |
110.662 |
|
C2 |
C1 |
C6 |
120.803 |
C2 |
C1 |
N7 |
122.404 |
|
C2 |
C3 |
C4 |
119.863 |
C3 |
C4 |
C5 |
120.456 |
|
C4 |
C5 |
C6 |
119.952 |
C6 |
C1 |
N7 |
116.793 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
118.542 |
|
C1 |
C6 |
H13 |
119.449 |
C2 |
C3 |
H10 |
120.182 |
|
C3 |
C2 |
H9 |
121.911 |
C3 |
C4 |
H11 |
119.749 |
|
C4 |
C3 |
H10 |
119.955 |
C4 |
C5 |
H12 |
119.968 |
|
C5 |
C4 |
H11 |
119.795 |
C5 |
C6 |
H13 |
121.172 |
|
C6 |
C5 |
H12 |
120.080 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.