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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
MP2/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5963 |
0.0000 |
|
0.5514 |
-0.2269 |
0.0000 |
| C2 |
-1.0596 |
-0.3218 |
0.0000 |
|
-0.7007 |
-0.8575 |
0.0000 |
| C3 |
-0.7611 |
-1.6825 |
0.0000 |
|
-1.8455 |
-0.0637 |
0.0000 |
| C4 |
0.5734 |
-2.1172 |
0.0000 |
|
-1.7398 |
1.3358 |
0.0000 |
| C5 |
1.6201 |
-1.1895 |
0.0000 |
|
-0.4836 |
1.9508 |
0.0000 |
| C6 |
1.3349 |
0.1777 |
0.0000 |
|
0.6722 |
1.1669 |
0.0000 |
| N7 |
-0.1769 |
2.0280 |
0.0000 |
|
1.8081 |
-0.9352 |
0.0000 |
| O8 |
-1.3654 |
2.3974 |
0.0000 |
|
1.6976 |
-2.1748 |
0.0000 |
| H9 |
-2.0798 |
0.0392 |
0.0000 |
|
-0.7551 |
-1.9383 |
0.0000 |
| H10 |
-1.5631 |
-2.4102 |
0.0000 |
|
-2.8237 |
-0.5285 |
0.0000 |
| H11 |
0.7928 |
-3.1778 |
0.0000 |
|
-2.6372 |
1.9423 |
0.0000 |
| H12 |
2.6476 |
-1.5306 |
0.0000 |
|
-0.4082 |
3.0308 |
0.0000 |
| H13 |
2.1176 |
0.9265 |
0.0000 |
|
1.6625 |
1.6059 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4020 |
2.4025 |
2.7734 |
2.4112 |
1.3990 |
1.4426 |
2.2602 |
2.1531 |
3.3886 |
3.8565 |
3.3961 |
2.1432 |
| C2 |
1.4020 |
|
1.3930 |
2.4269 |
2.8167 |
2.4460 |
2.5101 |
2.7363 |
1.0822 |
2.1483 |
3.4042 |
3.8993 |
3.4137 |
| C3 |
2.4025 |
1.3930 |
|
1.4035 |
2.4316 |
2.8024 |
3.7561 |
4.1244 |
2.1687 |
1.0830 |
2.1565 |
3.4121 |
3.8850 |
| C4 |
2.7734 |
2.4269 |
1.4035 |
|
1.3987 |
2.4179 |
4.2125 |
4.9133 |
3.4189 |
2.1565 |
1.0831 |
2.1556 |
3.4130 |
| C5 |
2.4112 |
2.8167 |
2.4316 |
1.3987 |
|
1.3966 |
3.6852 |
4.6668 |
3.8985 |
3.4092 |
2.1536 |
1.0827 |
2.1737 |
| C6 |
1.3990 |
2.4460 |
2.8024 |
2.4179 |
1.3966 |
| 2.3894 |
3.4955 |
3.4175 |
3.8853 |
3.3990 |
2.1544 |
1.0832 |
| N7 |
1.4426 |
2.5101 |
3.7561 |
4.2125 |
3.6852 |
2.3894 |
|
1.2446 |
2.7525 |
4.6497 |
5.2953 |
4.5432 |
2.5452 |
| O8 |
2.2602 |
2.7363 |
4.1244 |
4.9133 |
4.6668 |
3.4955 |
1.2446 |
| 2.4641 |
4.8117 |
5.9784 |
5.6154 |
3.7809 |
| H9 |
2.1531 |
1.0822 |
2.1687 |
3.4189 |
3.8985 |
3.4175 |
2.7525 |
2.4641 |
| 2.5033 |
4.3129 |
4.9812 |
4.2902 |
| H10 |
3.3886 |
2.1483 |
1.0830 |
2.1565 |
3.4092 |
3.8853 |
4.6497 |
4.8117 |
2.5033 |
| 2.4778 |
4.3016 |
4.9680 |
| H11 |
3.8565 |
3.4042 |
2.1565 |
1.0831 |
2.1536 |
3.3990 |
5.2953 |
5.9784 |
4.3129 |
2.4778 |
| 2.4807 |
4.3128 |
| H12 |
3.3961 |
3.8993 |
3.4121 |
2.1556 |
1.0827 |
2.1544 |
4.5432 |
5.6154 |
4.9812 |
4.3016 |
2.4807 |
| 2.5136 |
| H13 |
2.1432 |
3.4137 |
3.8850 |
3.4130 |
2.1737 |
1.0832 |
2.5452 |
3.7809 |
4.2902 |
4.9680 |
4.3128 |
2.5136 |
|
Maximum atom distance is 5.9784Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.532 |
|
C1 |
C6 |
C5 |
119.194 |
|
C1 |
N7 |
O8 |
114.311 |
|
C2 |
C1 |
C6 |
121.682 |
|
C2 |
C1 |
N7 |
123.864 |
|
C2 |
C3 |
C4 |
120.419 |
|
C3 |
C4 |
C5 |
120.405 |
|
C4 |
C5 |
C6 |
119.768 |
|
C6 |
C1 |
N7 |
114.454 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.609 |
|
C1 |
C6 |
H13 |
118.857 |
|
C2 |
C3 |
H10 |
119.847 |
|
C3 |
C2 |
H9 |
121.859 |
|
C3 |
C4 |
H11 |
119.733 |
|
C4 |
C3 |
H10 |
119.734 |
|
C4 |
C5 |
H12 |
120.085 |
|
C5 |
C4 |
H11 |
119.861 |
|
C5 |
C6 |
H13 |
121.949 |
|
C6 |
C5 |
H12 |
120.147 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.