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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/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6110 |
0.0000 |
|
0.5653 |
-0.2318 |
0.0000 |
| C2 |
-1.0786 |
-0.3211 |
0.0000 |
|
-0.7062 |
-0.8762 |
0.0000 |
| C3 |
-0.7840 |
-1.7008 |
0.0000 |
|
-1.8711 |
-0.0802 |
0.0000 |
| C4 |
0.5696 |
-2.1450 |
0.0000 |
|
-1.7685 |
1.3408 |
0.0000 |
| C5 |
1.6372 |
-1.2109 |
0.0000 |
|
-0.4993 |
1.9742 |
0.0000 |
| C6 |
1.3534 |
0.1760 |
0.0000 |
|
0.6762 |
1.1855 |
0.0000 |
| N7 |
-0.1757 |
2.0505 |
0.0000 |
|
1.8306 |
-0.9404 |
0.0000 |
| O8 |
-1.3578 |
2.4284 |
0.0000 |
|
1.7318 |
-2.1775 |
0.0000 |
| H9 |
-2.1061 |
0.0498 |
0.0000 |
|
-0.7529 |
-1.9675 |
0.0000 |
| H10 |
-1.5968 |
-2.4334 |
0.0000 |
|
-2.8573 |
-0.5543 |
0.0000 |
| H11 |
0.7867 |
-3.2178 |
0.0000 |
|
-2.6788 |
1.9486 |
0.0000 |
| H12 |
2.6735 |
-1.5609 |
0.0000 |
|
-0.4300 |
3.0658 |
0.0000 |
| H13 |
2.1489 |
0.9264 |
0.0000 |
|
1.6724 |
1.6368 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4255 |
2.4411 |
2.8142 |
2.4494 |
1.4216 |
1.4503 |
2.2686 |
2.1795 |
3.4377 |
3.9087 |
3.4445 |
2.1719 |
| C2 |
1.4255 |
|
1.4108 |
2.4583 |
2.8579 |
2.4823 |
2.5377 |
2.7636 |
1.0924 |
2.1750 |
3.4453 |
3.9517 |
3.4602 |
| C3 |
2.4411 |
1.4108 |
|
1.4247 |
2.4702 |
2.8444 |
3.8003 |
4.1688 |
2.1937 |
1.0942 |
2.1837 |
3.4603 |
3.9375 |
| C4 |
2.8142 |
2.4583 |
1.4247 |
|
1.4185 |
2.4497 |
4.2612 |
4.9629 |
3.4607 |
2.1855 |
1.0946 |
2.1834 |
3.4536 |
| C5 |
2.4494 |
2.8579 |
2.4702 |
1.4185 |
|
1.4156 |
3.7314 |
4.7132 |
3.9499 |
3.4573 |
2.1796 |
1.0938 |
2.1977 |
| C6 |
1.4216 |
2.4823 |
2.8444 |
2.4497 |
1.4156 |
| 2.4191 |
3.5248 |
3.4618 |
3.9386 |
3.4407 |
2.1816 |
1.0936 |
| N7 |
1.4503 |
2.5377 |
3.8003 |
4.2612 |
3.7314 |
2.4191 |
|
1.2410 |
2.7802 |
4.7038 |
5.3555 |
4.6000 |
2.5821 |
| O8 |
2.2686 |
2.7636 |
4.1688 |
4.9629 |
4.7132 |
3.5248 |
1.2410 |
| 2.4935 |
4.8677 |
6.0397 |
5.6715 |
3.8148 |
| H9 |
2.1795 |
1.0924 |
2.1937 |
3.4607 |
3.9499 |
3.4618 |
2.7802 |
2.4935 |
| 2.5349 |
4.3641 |
5.0437 |
4.3443 |
| H10 |
3.4377 |
2.1750 |
1.0942 |
2.1855 |
3.4573 |
3.9386 |
4.7038 |
4.8677 |
2.5349 |
| 2.5092 |
4.3585 |
5.0317 |
| H11 |
3.9087 |
3.4453 |
2.1837 |
1.0946 |
2.1796 |
3.4407 |
5.3555 |
6.0397 |
4.3641 |
2.5092 |
| 2.5110 |
4.3623 |
| H12 |
3.4445 |
3.9517 |
3.4603 |
2.1834 |
1.0938 |
2.1816 |
4.6000 |
5.6715 |
5.0437 |
4.3585 |
2.5110 |
| 2.5421 |
| H13 |
2.1719 |
3.4602 |
3.9375 |
3.4536 |
2.1977 |
1.0936 |
2.5821 |
3.8148 |
4.3443 |
5.0317 |
4.3623 |
2.5421 |
|
Maximum atom distance is 6.0397Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.778 |
|
C1 |
C6 |
C5 |
119.382 |
|
C1 |
N7 |
O8 |
114.683 |
|
C2 |
C1 |
C6 |
121.351 |
|
C2 |
C1 |
N7 |
123.873 |
|
C2 |
C3 |
C4 |
120.220 |
|
C3 |
C4 |
C5 |
120.650 |
|
C4 |
C5 |
C6 |
119.620 |
|
C6 |
C1 |
N7 |
114.776 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.321 |
|
C1 |
C6 |
H13 |
118.849 |
|
C2 |
C3 |
H10 |
119.979 |
|
C3 |
C2 |
H9 |
121.902 |
|
C3 |
C4 |
H11 |
119.604 |
|
C4 |
C3 |
H10 |
119.801 |
|
C4 |
C5 |
H12 |
120.156 |
|
C5 |
C4 |
H11 |
119.746 |
|
C5 |
C6 |
H13 |
121.770 |
|
C6 |
C5 |
H12 |
120.224 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.