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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5929 |
0.0000 |
|
0.5514 |
-0.2180 |
0.0000 |
| C2 |
-1.0472 |
-0.3208 |
0.0000 |
|
-0.6834 |
-0.8560 |
0.0000 |
| C3 |
-0.7536 |
-1.6693 |
0.0000 |
|
-1.8294 |
-0.0871 |
0.0000 |
| C4 |
0.5710 |
-2.0967 |
0.0000 |
|
-1.7399 |
1.3018 |
0.0000 |
| C5 |
1.6072 |
-1.1780 |
0.0000 |
|
-0.5046 |
1.9277 |
0.0000 |
| C6 |
1.3200 |
0.1780 |
0.0000 |
|
0.6508 |
1.1622 |
0.0000 |
| N7 |
-0.1945 |
2.0167 |
0.0000 |
|
1.8040 |
-0.9224 |
0.0000 |
| O8 |
-1.3414 |
2.3687 |
0.0000 |
|
1.7097 |
-2.1183 |
0.0000 |
| H9 |
-2.0630 |
0.0370 |
0.0000 |
|
-0.7240 |
-1.9321 |
0.0000 |
| H10 |
-1.5522 |
-2.3944 |
0.0000 |
|
-2.7973 |
-0.5632 |
0.0000 |
| H11 |
0.7909 |
-3.1531 |
0.0000 |
|
-2.6415 |
1.8947 |
0.0000 |
| H12 |
2.6317 |
-1.5147 |
0.0000 |
|
-0.4411 |
3.0043 |
0.0000 |
| H13 |
2.1014 |
0.9215 |
0.0000 |
|
1.6295 |
1.6155 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3898 |
2.3844 |
2.7495 |
2.3915 |
1.3837 |
1.4371 |
2.2255 |
2.1366 |
3.3665 |
3.8286 |
3.3716 |
2.1269 |
| C2 |
1.3898 |
|
1.3800 |
2.4026 |
2.7894 |
2.4193 |
2.4882 |
2.7056 |
1.0770 |
2.1341 |
3.3765 |
3.8678 |
3.3849 |
| C3 |
2.3844 |
1.3800 |
|
1.3918 |
2.4114 |
2.7771 |
3.7282 |
4.0805 |
2.1508 |
1.0787 |
2.1418 |
3.3888 |
3.8552 |
| C4 |
2.7495 |
2.4026 |
1.3918 |
|
1.3848 |
2.3948 |
4.1840 |
4.8577 |
3.3898 |
2.1439 |
1.0791 |
2.1414 |
3.3840 |
| C5 |
2.3915 |
2.7894 |
2.4114 |
1.3848 |
|
1.3861 |
3.6678 |
4.6123 |
3.8661 |
3.3854 |
2.1371 |
1.0784 |
2.1568 |
| C6 |
1.3837 |
2.4193 |
2.7771 |
2.3948 |
1.3861 |
| 2.3822 |
3.4471 |
3.3860 |
3.8557 |
3.3728 |
2.1414 |
1.0786 |
| N7 |
1.4371 |
2.4882 |
3.7282 |
4.1840 |
3.6678 |
2.3822 |
|
1.1997 |
2.7222 |
4.6153 |
5.2629 |
4.5231 |
2.5438 |
| O8 |
2.2255 |
2.7056 |
4.0805 |
4.8577 |
4.6123 |
3.4471 |
1.1997 |
| 2.4408 |
4.7677 |
5.9192 |
5.5558 |
3.7346 |
| H9 |
2.1366 |
1.0770 |
2.1508 |
3.3898 |
3.8661 |
3.3860 |
2.7222 |
2.4408 |
| 2.4845 |
4.2804 |
4.9445 |
4.2573 |
| H10 |
3.3665 |
2.1341 |
1.0787 |
2.1439 |
3.3854 |
3.8557 |
4.6153 |
4.7677 |
2.4845 |
| 2.4629 |
4.2753 |
4.9339 |
| H11 |
3.8286 |
3.3765 |
2.1418 |
1.0791 |
2.1371 |
3.3728 |
5.2629 |
5.9192 |
4.2804 |
2.4629 |
| 2.4643 |
4.2801 |
| H12 |
3.3716 |
3.8678 |
3.3888 |
2.1414 |
1.0784 |
2.1414 |
4.5231 |
5.5558 |
4.9445 |
4.2753 |
2.4643 |
| 2.4932 |
| H13 |
2.1269 |
3.3849 |
3.8552 |
3.3840 |
2.1568 |
1.0786 |
2.5438 |
3.7346 |
4.2573 |
4.9339 |
4.2801 |
2.4932 |
|
Maximum atom distance is 5.9192Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.819 |
|
C1 |
C6 |
C5 |
119.408 |
|
C1 |
N7 |
O8 |
114.841 |
|
C2 |
C1 |
C6 |
121.445 |
|
C2 |
C1 |
N7 |
123.325 |
|
C2 |
C3 |
C4 |
120.171 |
|
C3 |
C4 |
C5 |
120.558 |
|
C4 |
C5 |
C6 |
119.600 |
|
C6 |
C1 |
N7 |
115.230 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.488 |
|
C1 |
C6 |
H13 |
118.973 |
|
C2 |
C3 |
H10 |
119.952 |
|
C3 |
C2 |
H9 |
121.693 |
|
C3 |
C4 |
H11 |
119.645 |
|
C4 |
C3 |
H10 |
119.877 |
|
C4 |
C5 |
H12 |
120.250 |
|
C5 |
C4 |
H11 |
119.797 |
|
C5 |
C6 |
H13 |
121.619 |
|
C6 |
C5 |
H12 |
120.150 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.