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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
HF/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5938 |
0.0000 |
|
0.5514 |
-0.2203 |
0.0000 |
| C2 |
-1.0532 |
-0.3263 |
0.0000 |
|
-0.6938 |
-0.8569 |
0.0000 |
| C3 |
-0.7595 |
-1.6844 |
0.0000 |
|
-1.8460 |
-0.0803 |
0.0000 |
| C4 |
0.5727 |
-2.1154 |
0.0000 |
|
-1.7519 |
1.3167 |
0.0000 |
| C5 |
1.6161 |
-1.1902 |
0.0000 |
|
-0.5056 |
1.9423 |
0.0000 |
| C6 |
1.3272 |
0.1739 |
0.0000 |
|
0.6540 |
1.1679 |
0.0000 |
| N7 |
-0.1942 |
2.0194 |
0.0000 |
|
1.8031 |
-0.9297 |
0.0000 |
| O8 |
-1.3463 |
2.4147 |
0.0000 |
|
1.7428 |
-2.1462 |
0.0000 |
| H9 |
-2.0661 |
0.0211 |
0.0000 |
|
-0.7471 |
-1.9264 |
0.0000 |
| H10 |
-1.5538 |
-2.4037 |
0.0000 |
|
-2.8087 |
-0.5509 |
0.0000 |
| H11 |
0.7910 |
-3.1651 |
0.0000 |
|
-2.6456 |
1.9090 |
0.0000 |
| H12 |
2.6339 |
-1.5244 |
0.0000 |
|
-0.4382 |
3.0115 |
0.0000 |
| H13 |
2.1059 |
0.9100 |
0.0000 |
|
1.6265 |
1.6179 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3985 |
2.4015 |
2.7690 |
2.4071 |
1.3920 |
1.4387 |
2.2646 |
2.1440 |
3.3763 |
3.8412 |
3.3800 |
2.1295 |
| C2 |
1.3985 |
|
1.3895 |
2.4175 |
2.8056 |
2.4323 |
2.4980 |
2.7567 |
1.0708 |
2.1369 |
3.3852 |
3.8769 |
3.3924 |
| C3 |
2.4015 |
1.3895 |
|
1.4002 |
2.4265 |
2.7942 |
3.7466 |
4.1409 |
2.1484 |
1.0716 |
2.1439 |
3.3972 |
3.8654 |
| C4 |
2.7690 |
2.4175 |
1.4002 |
|
1.3945 |
2.4104 |
4.2053 |
4.9198 |
3.3952 |
2.1459 |
1.0721 |
2.1443 |
3.3917 |
| C5 |
2.4071 |
2.8056 |
2.4265 |
1.3945 |
|
1.3944 |
3.6849 |
4.6660 |
3.8763 |
3.3942 |
2.1403 |
1.0713 |
2.1566 |
| C6 |
1.3920 |
2.4323 |
2.7942 |
2.4104 |
1.3944 |
| 2.3917 |
3.4884 |
3.3967 |
3.8658 |
3.3818 |
2.1429 |
1.0716 |
| N7 |
1.4387 |
2.4980 |
3.7466 |
4.2053 |
3.6849 |
2.3917 |
|
1.2181 |
2.7380 |
4.6273 |
5.2772 |
4.5339 |
2.5537 |
| O8 |
2.2646 |
2.7567 |
4.1409 |
4.9198 |
4.6660 |
3.4884 |
1.2181 |
| 2.4995 |
4.8230 |
5.9752 |
5.5999 |
3.7659 |
| H9 |
2.1440 |
1.0708 |
2.1484 |
3.3952 |
3.8763 |
3.3967 |
2.7380 |
2.4995 |
| 2.4783 |
4.2795 |
4.9475 |
4.2656 |
| H10 |
3.3763 |
2.1369 |
1.0716 |
2.1459 |
3.3942 |
3.8658 |
4.6273 |
4.8230 |
2.4783 |
| 2.4653 |
4.2790 |
4.9370 |
| H11 |
3.8412 |
3.3852 |
2.1439 |
1.0721 |
2.1403 |
3.3818 |
5.2772 |
5.9752 |
4.2795 |
2.4653 |
| 2.4674 |
4.2820 |
| H12 |
3.3800 |
3.8769 |
3.3972 |
2.1443 |
1.0713 |
2.1429 |
4.5339 |
5.5999 |
4.9475 |
4.2790 |
2.4674 |
| 2.4910 |
| H13 |
2.1295 |
3.3924 |
3.8654 |
3.3917 |
2.1566 |
1.0716 |
2.5537 |
3.7659 |
4.2656 |
4.9370 |
4.2820 |
2.4910 |
|
Maximum atom distance is 5.9752Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.939 |
|
C1 |
C6 |
C5 |
119.513 |
|
C1 |
N7 |
O8 |
116.701 |
|
C2 |
C1 |
C6 |
121.305 |
|
C2 |
C1 |
N7 |
123.382 |
|
C2 |
C3 |
C4 |
120.129 |
|
C3 |
C4 |
C5 |
120.510 |
|
C4 |
C5 |
C6 |
119.605 |
|
C6 |
C1 |
N7 |
115.313 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.930 |
|
C1 |
C6 |
H13 |
119.059 |
|
C2 |
C3 |
H10 |
119.966 |
|
C3 |
C2 |
H9 |
121.131 |
|
C3 |
C4 |
H11 |
119.677 |
|
C4 |
C3 |
H10 |
119.905 |
|
C4 |
C5 |
H12 |
120.259 |
|
C5 |
C4 |
H11 |
119.813 |
|
C5 |
C6 |
H13 |
121.428 |
|
C6 |
C5 |
H12 |
120.137 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.