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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
mPW1PW91/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5972 |
0.0000 |
|
0.5532 |
-0.2248 |
0.0000 |
C2 |
-1.0562 |
-0.3200 |
0.0000 |
|
-0.6941 |
-0.8580 |
0.0000 |
C3 |
-0.7658 |
-1.6755 |
0.0000 |
|
-1.8405 |
-0.0786 |
0.0000 |
C4 |
0.5653 |
-2.1085 |
0.0000 |
|
-1.7404 |
1.3176 |
0.0000 |
C5 |
1.6122 |
-1.1886 |
0.0000 |
|
-0.4942 |
1.9411 |
0.0000 |
C6 |
1.3289 |
0.1736 |
0.0000 |
|
0.6612 |
1.1658 |
0.0000 |
N7 |
-0.1841 |
2.0193 |
0.0000 |
|
1.8014 |
-0.9308 |
0.0000 |
O8 |
-1.3389 |
2.3913 |
0.0000 |
|
1.7113 |
-2.1407 |
0.0000 |
H9 |
-2.0750 |
0.0507 |
0.0000 |
|
-0.7343 |
-1.9414 |
0.0000 |
H10 |
-1.5697 |
-2.4038 |
0.0000 |
|
-2.8179 |
-0.5491 |
0.0000 |
H11 |
0.7828 |
-3.1715 |
0.0000 |
|
-2.6434 |
1.9193 |
0.0000 |
H12 |
2.6403 |
-1.5331 |
0.0000 |
|
-0.4262 |
3.0233 |
0.0000 |
H13 |
2.1138 |
0.9226 |
0.0000 |
|
1.6506 |
1.6109 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
|
1.3988 |
2.3982 |
2.7641 |
2.4059 |
1.3948 |
1.4340 |
2.2386 |
2.1458 |
3.3867 |
3.8491 |
3.3926 |
2.1387 |
C2 |
1.3988 |
|
1.3863 |
2.4141 |
2.8062 |
2.4356 |
2.4966 |
2.7260 |
1.0841 |
2.1461 |
3.3930 |
3.8905 |
3.4049 |
C3 |
2.3982 |
1.3863 |
|
1.3997 |
2.4273 |
2.7941 |
3.7403 |
4.1070 |
2.1665 |
1.0847 |
2.1531 |
3.4091 |
3.8784 |
C4 |
2.7641 |
2.4141 |
1.3997 |
|
1.3935 |
2.4065 |
4.1953 |
4.8861 |
3.4107 |
2.1554 |
1.0850 |
2.1533 |
3.4037 |
C5 |
2.4059 |
2.8062 |
2.4273 |
1.3935 |
|
1.3914 |
3.6766 |
4.6395 |
3.8899 |
3.4060 |
2.1493 |
1.0843 |
2.1700 |
C6 |
1.3948 |
2.4356 |
2.7941 |
2.4065 |
1.3914 |
| 2.3866 |
3.4692 |
3.4061 |
3.8788 |
3.3894 |
2.1524 |
1.0849 |
N7 |
1.4340 |
2.4966 |
3.7403 |
4.1953 |
3.6766 |
2.3866 |
|
1.2132 |
2.7297 |
4.6350 |
5.2801 |
4.5384 |
2.5462 |
O8 |
2.2386 |
2.7260 |
4.1070 |
4.8861 |
4.6395 |
3.4692 |
1.2132 |
| 2.4537 |
4.8006 |
5.9537 |
5.5888 |
3.7521 |
H9 |
2.1458 |
1.0841 |
2.1665 |
3.4107 |
3.8899 |
3.4061 |
2.7297 |
2.4537 |
| 2.5059 |
4.3069 |
4.9742 |
4.2786 |
H10 |
3.3867 |
2.1461 |
1.0847 |
2.1554 |
3.4060 |
3.8788 |
4.6350 |
4.8006 |
2.5059 |
| 2.4746 |
4.2991 |
4.9632 |
H11 |
3.8491 |
3.3930 |
2.1531 |
1.0850 |
2.1493 |
3.3894 |
5.2801 |
5.9537 |
4.3069 |
2.4746 |
| 2.4769 |
4.3050 |
H12 |
3.3926 |
3.8905 |
3.4091 |
2.1533 |
1.0843 |
2.1524 |
4.5384 |
5.5888 |
4.9742 |
4.2991 |
2.4769 |
| 2.5115 |
H13 |
2.1387 |
3.4049 |
3.8784 |
3.4037 |
2.1700 |
1.0849 |
2.5462 |
3.7521 |
4.2786 |
4.9632 |
4.3050 |
2.5115 |
|
Maximum atom distance is 5.9537Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
118.879 |
|
C1 |
C6 |
C5 |
119.424 |
C1 |
N7 |
O8 |
115.231 |
|
C2 |
C1 |
C6 |
121.350 |
C2 |
C1 |
N7 |
123.596 |
|
C2 |
C3 |
C4 |
120.110 |
C3 |
C4 |
C5 |
120.678 |
|
C4 |
C5 |
C6 |
119.559 |
C6 |
C1 |
N7 |
115.054 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
119.036 |
|
C1 |
C6 |
H13 |
118.664 |
C2 |
C3 |
H10 |
120.080 |
|
C3 |
C2 |
H9 |
122.085 |
C3 |
C4 |
H11 |
119.578 |
|
C4 |
C3 |
H10 |
119.810 |
C4 |
C5 |
H12 |
120.174 |
|
C5 |
C4 |
H11 |
119.744 |
C5 |
C6 |
H13 |
121.911 |
|
C6 |
C5 |
H12 |
120.268 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.