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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
B3PW91/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5964 |
0.0000 |
|
0.5542 |
-0.2204 |
0.0000 |
C2 |
-1.0515 |
-0.3228 |
0.0000 |
|
-0.6885 |
-0.8578 |
0.0000 |
C3 |
-0.7623 |
-1.6765 |
0.0000 |
|
-1.8396 |
-0.0888 |
0.0000 |
C4 |
0.5676 |
-2.1075 |
0.0000 |
|
-1.7486 |
1.3063 |
0.0000 |
C5 |
1.6120 |
-1.1873 |
0.0000 |
|
-0.5075 |
1.9367 |
0.0000 |
C6 |
1.3267 |
0.1725 |
0.0000 |
|
0.6506 |
1.1690 |
0.0000 |
N7 |
-0.1894 |
2.0235 |
0.0000 |
|
1.8103 |
-0.9239 |
0.0000 |
O8 |
-1.3412 |
2.3898 |
0.0000 |
|
1.7249 |
-2.1295 |
0.0000 |
H9 |
-2.0699 |
0.0507 |
0.0000 |
|
-0.7179 |
-1.9421 |
0.0000 |
H10 |
-1.5669 |
-2.4055 |
0.0000 |
|
-2.8143 |
-0.5669 |
0.0000 |
H11 |
0.7869 |
-3.1712 |
0.0000 |
|
-2.6558 |
1.9031 |
0.0000 |
H12 |
2.6416 |
-1.5304 |
0.0000 |
|
-0.4458 |
3.0202 |
0.0000 |
H13 |
2.1092 |
0.9250 |
0.0000 |
|
1.6390 |
1.6180 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
|
1.3966 |
2.3974 |
2.7629 |
2.4043 |
1.3927 |
1.4396 |
2.2394 |
2.1406 |
3.3863 |
3.8489 |
3.3915 |
2.1346 |
C2 |
1.3966 |
|
1.3843 |
2.4097 |
2.8003 |
2.4292 |
2.4997 |
2.7280 |
1.0847 |
2.1456 |
3.3901 |
3.8856 |
3.3981 |
C3 |
2.3974 |
1.3843 |
|
1.3980 |
2.4243 |
2.7898 |
3.7441 |
4.1073 |
2.1663 |
1.0857 |
2.1527 |
3.4071 |
3.8747 |
C4 |
2.7629 |
2.4097 |
1.3980 |
|
1.3920 |
2.4031 |
4.1998 |
4.8856 |
3.4080 |
2.1552 |
1.0860 |
2.1529 |
3.4019 |
C5 |
2.4043 |
2.8003 |
2.4243 |
1.3920 |
|
1.3895 |
3.6817 |
4.6387 |
3.8845 |
3.4044 |
2.1486 |
1.0853 |
2.1700 |
C6 |
1.3927 |
2.4292 |
2.7898 |
2.4031 |
1.3895 |
| 2.3926 |
3.4690 |
3.3987 |
3.8754 |
3.3870 |
2.1516 |
1.0856 |
N7 |
1.4396 |
2.4997 |
3.7441 |
4.1998 |
3.6817 |
2.3926 |
|
1.2086 |
2.7255 |
4.6383 |
5.2856 |
4.5437 |
2.5477 |
O8 |
2.2394 |
2.7280 |
4.1073 |
4.8856 |
4.6387 |
3.4690 |
1.2086 |
| 2.4500 |
4.8006 |
5.9542 |
5.5885 |
3.7485 |
H9 |
2.1406 |
1.0847 |
2.1663 |
3.4080 |
3.8845 |
3.3987 |
2.7255 |
2.4500 |
| 2.5072 |
4.3060 |
4.9698 |
4.2696 |
H10 |
3.3863 |
2.1456 |
1.0857 |
2.1552 |
3.4044 |
3.8754 |
4.6383 |
4.8006 |
2.5072 |
| 2.4751 |
4.2985 |
4.9604 |
H11 |
3.8489 |
3.3901 |
2.1527 |
1.0860 |
2.1486 |
3.3870 |
5.2856 |
5.9542 |
4.3060 |
2.4751 |
| 2.4763 |
4.3043 |
H12 |
3.3915 |
3.8856 |
3.4071 |
2.1529 |
1.0853 |
2.1516 |
4.5437 |
5.5885 |
4.9698 |
4.2985 |
2.4763 |
| 2.5125 |
H13 |
2.1346 |
3.3981 |
3.8747 |
3.4019 |
2.1700 |
1.0856 |
2.5477 |
3.7485 |
4.2696 |
4.9604 |
4.3043 |
2.5125 |
|
Maximum atom distance is 5.9542Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
119.103 |
|
C1 |
C6 |
C5 |
119.573 |
C1 |
N7 |
O8 |
115.200 |
|
C2 |
C1 |
C6 |
121.119 |
C2 |
C1 |
N7 |
123.600 |
|
C2 |
C3 |
C4 |
120.014 |
C3 |
C4 |
C5 |
120.661 |
|
C4 |
C5 |
C6 |
119.529 |
C6 |
C1 |
N7 |
115.281 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
118.702 |
|
C1 |
C6 |
H13 |
118.404 |
C2 |
C3 |
H10 |
120.124 |
|
C3 |
C2 |
H9 |
122.194 |
C3 |
C4 |
H11 |
119.606 |
|
C4 |
C3 |
H10 |
119.862 |
C4 |
C5 |
H12 |
120.188 |
|
C5 |
C4 |
H11 |
119.732 |
C5 |
C6 |
H13 |
122.023 |
|
C6 |
C5 |
H12 |
120.284 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.