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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/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5908 |
0.0000 |
|
-0.0028 |
0.5903 |
0.0246 |
| C2 |
-1.0491 |
-0.3164 |
0.0000 |
|
1.0506 |
-0.3111 |
-0.0133 |
| C3 |
-0.7657 |
-1.6626 |
0.0000 |
|
0.7736 |
-1.6575 |
-0.0694 |
| C4 |
0.5534 |
-2.0975 |
0.0000 |
|
-0.5434 |
-2.0983 |
-0.0873 |
| C5 |
1.5913 |
-1.1888 |
0.0000 |
|
-1.5856 |
-1.1953 |
-0.0493 |
| C6 |
1.3115 |
0.1666 |
0.0000 |
|
-1.3122 |
0.1602 |
0.0071 |
| N7 |
-0.1871 |
2.0136 |
0.0000 |
|
0.1775 |
2.0128 |
0.0839 |
| O8 |
-1.2980 |
2.3841 |
0.0000 |
|
1.2866 |
2.3882 |
0.0992 |
| H9 |
-2.0594 |
0.0381 |
0.0000 |
|
2.0592 |
0.0479 |
0.0013 |
| H10 |
-1.5646 |
-2.3783 |
0.0000 |
|
1.5759 |
-2.3688 |
-0.0993 |
| H11 |
0.7652 |
-3.1496 |
0.0000 |
|
-0.7501 |
-3.1505 |
-0.1312 |
| H12 |
2.6083 |
-1.5289 |
0.0000 |
|
-2.6010 |
-1.5401 |
-0.0634 |
| H13 |
2.0960 |
0.8980 |
0.0000 |
|
-2.1002 |
0.8872 |
0.0377 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3870 |
2.3799 |
2.7447 |
2.3873 |
1.3783 |
1.4351 |
2.2137 |
2.1323 |
3.3562 |
3.8179 |
3.3610 |
2.1183 |
| C2 |
1.3870 |
|
1.3757 |
2.3960 |
2.7808 |
2.4095 |
2.4844 |
2.7119 |
1.0707 |
2.1254 |
3.3643 |
3.8532 |
3.3714 |
| C3 |
2.3799 |
1.3757 |
|
1.3890 |
2.4042 |
2.7678 |
3.7215 |
4.0815 |
2.1369 |
1.0726 |
2.1342 |
3.3766 |
3.8400 |
| C4 |
2.7447 |
2.3960 |
1.3890 |
|
1.3795 |
2.3877 |
4.1773 |
4.8490 |
3.3747 |
2.1365 |
1.0732 |
2.1321 |
3.3693 |
| C5 |
2.3873 |
2.7808 |
2.4042 |
1.3795 |
|
1.3840 |
3.6631 |
4.5950 |
3.8514 |
3.3726 |
2.1278 |
1.0724 |
2.1469 |
| C6 |
1.3783 |
2.4095 |
2.7678 |
2.3877 |
1.3840 |
| 2.3785 |
3.4244 |
3.3733 |
3.8404 |
3.3610 |
2.1347 |
1.0725 |
| N7 |
1.4351 |
2.4844 |
3.7215 |
4.1773 |
3.6631 |
2.3785 |
|
1.1710 |
2.7218 |
4.6029 |
5.2503 |
4.5127 |
2.5411 |
| O8 |
2.2137 |
2.7119 |
4.0815 |
4.8490 |
4.5950 |
3.4244 |
1.1710 |
| 2.4664 |
4.7699 |
5.9058 |
5.5291 |
3.7051 |
| H9 |
2.1323 |
1.0707 |
2.1369 |
3.3747 |
3.8514 |
3.3733 |
2.7218 |
2.4664 |
| 2.4666 |
4.2591 |
4.9238 |
4.2434 |
| H10 |
3.3562 |
2.1254 |
1.0726 |
2.1365 |
3.3726 |
3.8404 |
4.6029 |
4.7699 |
2.4666 |
| 2.4541 |
4.2584 |
4.9126 |
| H11 |
3.8179 |
3.3643 |
2.1342 |
1.0732 |
2.1278 |
3.3610 |
5.2503 |
5.9058 |
4.2591 |
2.4541 |
| 2.4543 |
4.2608 |
| H12 |
3.3610 |
3.8532 |
3.3766 |
2.1321 |
1.0724 |
2.1347 |
4.5127 |
5.5291 |
4.9238 |
4.2584 |
2.4543 |
| 2.4804 |
| H13 |
2.1183 |
3.3714 |
3.8400 |
3.3693 |
2.1469 |
1.0725 |
2.5411 |
3.7051 |
4.2434 |
4.9126 |
4.2608 |
2.4804 |
|
Maximum atom distance is 5.9058Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.961 |
|
C1 |
C6 |
C5 |
119.590 |
|
C1 |
N7 |
O8 |
115.934 |
|
C2 |
C1 |
C6 |
121.225 |
|
C2 |
C1 |
N7 |
123.360 |
|
C2 |
C3 |
C4 |
120.140 |
|
C3 |
C4 |
C5 |
120.546 |
|
C4 |
C5 |
C6 |
119.539 |
|
C6 |
C1 |
N7 |
115.415 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.810 |
|
C1 |
C6 |
H13 |
119.086 |
|
C2 |
C3 |
H10 |
119.968 |
|
C3 |
C2 |
H9 |
121.229 |
|
C3 |
C4 |
H11 |
119.628 |
|
C4 |
C3 |
H10 |
119.892 |
|
C4 |
C5 |
H12 |
120.301 |
|
C5 |
C4 |
H11 |
119.827 |
|
C5 |
C6 |
H13 |
121.325 |
|
C6 |
C5 |
H12 |
120.161 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.