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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
MP2/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5952 |
0.0000 |
|
0.5520 |
-0.2226 |
0.0000 |
| C2 |
-1.0525 |
-0.3210 |
0.0000 |
|
-0.6913 |
-0.8560 |
0.0000 |
| C3 |
-0.7565 |
-1.6773 |
0.0000 |
|
-1.8385 |
-0.0743 |
0.0000 |
| C4 |
0.5735 |
-2.1086 |
0.0000 |
|
-1.7411 |
1.3205 |
0.0000 |
| C5 |
1.6161 |
-1.1835 |
0.0000 |
|
-0.4932 |
1.9414 |
0.0000 |
| C6 |
1.3288 |
0.1781 |
0.0000 |
|
0.6621 |
1.1658 |
0.0000 |
| N7 |
-0.1854 |
2.0250 |
0.0000 |
|
1.8087 |
-0.9293 |
0.0000 |
| O8 |
-1.3595 |
2.3813 |
0.0000 |
|
1.7001 |
-2.1514 |
0.0000 |
| H9 |
-2.0696 |
0.0435 |
0.0000 |
|
-0.7337 |
-1.9357 |
0.0000 |
| H10 |
-1.5568 |
-2.4043 |
0.0000 |
|
-2.8121 |
-0.5446 |
0.0000 |
| H11 |
0.7938 |
-3.1674 |
0.0000 |
|
-2.6407 |
1.9207 |
0.0000 |
| H12 |
2.6422 |
-1.5232 |
0.0000 |
|
-0.4245 |
3.0201 |
0.0000 |
| H13 |
2.1071 |
0.9289 |
0.0000 |
|
1.6495 |
1.6068 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3953 |
2.3951 |
2.7639 |
2.4032 |
1.3927 |
1.4418 |
2.2447 |
2.1418 |
3.3794 |
3.8453 |
3.3865 |
2.1334 |
| C2 |
1.3953 |
|
1.3882 |
2.4165 |
2.8044 |
2.4330 |
2.5011 |
2.7197 |
1.0804 |
2.1435 |
3.3927 |
3.8853 |
3.3978 |
| C3 |
2.3951 |
1.3882 |
|
1.3982 |
2.4234 |
2.7912 |
3.7461 |
4.1032 |
2.1646 |
1.0812 |
2.1503 |
3.4021 |
3.8720 |
| C4 |
2.7639 |
2.4165 |
1.3982 |
|
1.3939 |
2.4082 |
4.2027 |
4.8884 |
3.4084 |
2.1507 |
1.0814 |
2.1499 |
3.4027 |
| C5 |
2.4032 |
2.8044 |
2.4234 |
1.3939 |
|
1.3915 |
3.6796 |
4.6435 |
3.8845 |
3.3996 |
2.1476 |
1.0809 |
2.1687 |
| C6 |
1.3927 |
2.4330 |
2.7912 |
2.4082 |
1.3915 |
| 2.3883 |
3.4758 |
3.4011 |
3.8724 |
3.3879 |
2.1492 |
1.0814 |
| N7 |
1.4418 |
2.5011 |
3.7461 |
4.2027 |
3.6796 |
2.3883 |
|
1.2270 |
2.7343 |
4.6367 |
5.2839 |
4.5370 |
2.5411 |
| O8 |
2.2447 |
2.7197 |
4.1032 |
4.8884 |
4.6435 |
3.4758 |
1.2270 |
| 2.4433 |
4.7897 |
5.9519 |
5.5909 |
3.7586 |
| H9 |
2.1418 |
1.0804 |
2.1646 |
3.4084 |
3.8845 |
3.4011 |
2.7343 |
2.4433 |
| 2.5009 |
4.3021 |
4.9654 |
4.2695 |
| H10 |
3.3794 |
2.1435 |
1.0812 |
2.1507 |
3.3996 |
3.8724 |
4.6367 |
4.7897 |
2.5009 |
| 2.4713 |
4.2904 |
4.9532 |
| H11 |
3.8453 |
3.3927 |
2.1503 |
1.0814 |
2.1476 |
3.3879 |
5.2839 |
5.9519 |
4.3021 |
2.4713 |
| 2.4738 |
4.3016 |
| H12 |
3.3865 |
3.8853 |
3.4021 |
2.1499 |
1.0809 |
2.1492 |
4.5370 |
5.5909 |
4.9654 |
4.2904 |
2.4738 |
| 2.5097 |
| H13 |
2.1334 |
3.3978 |
3.8720 |
3.4027 |
2.1687 |
1.0814 |
2.5411 |
3.7586 |
4.2695 |
4.9532 |
4.3016 |
2.5097 |
|
Maximum atom distance is 5.9519Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.729 |
|
C1 |
C6 |
C5 |
119.339 |
|
C1 |
N7 |
O8 |
114.273 |
|
C2 |
C1 |
C6 |
121.535 |
|
C2 |
C1 |
N7 |
123.651 |
|
C2 |
C3 |
C4 |
120.278 |
|
C3 |
C4 |
C5 |
120.447 |
|
C4 |
C5 |
C6 |
119.672 |
|
C6 |
C1 |
N7 |
114.814 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.245 |
|
C1 |
C6 |
H13 |
118.605 |
|
C2 |
C3 |
H10 |
119.942 |
|
C3 |
C2 |
H9 |
122.026 |
|
C3 |
C4 |
H11 |
119.720 |
|
C4 |
C3 |
H10 |
119.780 |
|
C4 |
C5 |
H12 |
120.096 |
|
C5 |
C4 |
H11 |
119.833 |
|
C5 |
C6 |
H13 |
122.056 |
|
C6 |
C5 |
H12 |
120.232 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.