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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
CCSD=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5907 |
0.0000 |
|
0.5477 |
-0.2212 |
0.0000 |
| C2 |
-1.0438 |
-0.3230 |
0.0000 |
|
-0.6905 |
-0.8468 |
0.0000 |
| C3 |
-0.7499 |
-1.6718 |
0.0000 |
|
-1.8310 |
-0.0691 |
0.0000 |
| C4 |
0.5753 |
-2.0979 |
0.0000 |
|
-1.7296 |
1.3192 |
0.0000 |
| C5 |
1.6098 |
-1.1768 |
0.0000 |
|
-0.4881 |
1.9334 |
0.0000 |
| C6 |
1.3186 |
0.1788 |
0.0000 |
|
0.6596 |
1.1556 |
0.0000 |
| N7 |
-0.1978 |
2.0208 |
0.0000 |
|
1.7996 |
-0.9403 |
0.0000 |
| O8 |
-1.3496 |
2.3689 |
0.0000 |
|
1.6909 |
-2.1386 |
0.0000 |
| H9 |
-2.0558 |
0.0360 |
0.0000 |
|
-0.7367 |
-1.9196 |
0.0000 |
| H10 |
-1.5452 |
-2.3958 |
0.0000 |
|
-2.8001 |
-0.5353 |
0.0000 |
| H11 |
0.7961 |
-3.1506 |
0.0000 |
|
-2.6231 |
1.9183 |
0.0000 |
| H12 |
2.6318 |
-1.5106 |
0.0000 |
|
-0.4148 |
3.0060 |
0.0000 |
| H13 |
2.0939 |
0.9238 |
0.0000 |
|
1.6408 |
1.5955 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3872 |
2.3835 |
2.7494 |
2.3907 |
1.3814 |
1.4438 |
2.2324 |
2.1293 |
3.3625 |
3.8251 |
3.3677 |
2.1203 |
| C2 |
1.3872 |
|
1.3804 |
2.4025 |
2.7876 |
2.4151 |
2.4919 |
2.7092 |
1.0737 |
2.1325 |
3.3735 |
3.8627 |
3.3764 |
| C3 |
2.3835 |
1.3804 |
|
1.3920 |
2.4111 |
2.7754 |
3.7337 |
4.0849 |
2.1498 |
1.0755 |
2.1394 |
3.3855 |
3.8502 |
| C4 |
2.7494 |
2.4025 |
1.3920 |
|
1.3852 |
2.3949 |
4.1907 |
4.8639 |
3.3876 |
2.1413 |
1.0757 |
2.1387 |
3.3818 |
| C5 |
2.3907 |
2.7876 |
2.4111 |
1.3852 |
|
1.3864 |
3.6732 |
4.6184 |
3.8610 |
3.3823 |
2.1351 |
1.0751 |
2.1556 |
| C6 |
1.3814 |
2.4151 |
2.7754 |
2.3949 |
1.3864 |
| 2.3859 |
3.4519 |
3.3774 |
3.8509 |
3.3701 |
2.1397 |
1.0753 |
| N7 |
1.4438 |
2.4919 |
3.7337 |
4.1907 |
3.6732 |
2.3859 |
|
1.2032 |
2.7188 |
4.6176 |
5.2661 |
4.5252 |
2.5408 |
| O8 |
2.2324 |
2.7092 |
4.0849 |
4.8639 |
4.6184 |
3.4519 |
1.2032 |
| 2.4375 |
4.7687 |
5.9219 |
5.5589 |
3.7345 |
| H9 |
2.1293 |
1.0737 |
2.1498 |
3.3876 |
3.8610 |
3.3774 |
2.7188 |
2.4375 |
| 2.4848 |
4.2764 |
4.9361 |
4.2436 |
| H10 |
3.3625 |
2.1325 |
1.0755 |
2.1413 |
3.3823 |
3.8509 |
4.6176 |
4.7687 |
2.4848 |
| 2.4599 |
4.2697 |
4.9257 |
| H11 |
3.8251 |
3.3735 |
2.1394 |
1.0757 |
2.1351 |
3.3701 |
5.2661 |
5.9219 |
4.2764 |
2.4599 |
| 2.4616 |
4.2761 |
| H12 |
3.3677 |
3.8627 |
3.3855 |
2.1387 |
1.0751 |
2.1397 |
4.5252 |
5.5589 |
4.9361 |
4.2697 |
2.4616 |
| 2.4930 |
| H13 |
2.1203 |
3.3764 |
3.8502 |
3.3818 |
2.1556 |
1.0753 |
2.5408 |
3.7345 |
4.2436 |
4.9257 |
4.2761 |
2.4930 |
|
Maximum atom distance is 5.9219Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.901 |
|
C1 |
C6 |
C5 |
119.474 |
|
C1 |
N7 |
O8 |
114.688 |
|
C2 |
C1 |
C6 |
121.456 |
|
C2 |
C1 |
N7 |
123.322 |
|
C2 |
C3 |
C4 |
120.119 |
|
C3 |
C4 |
C5 |
120.494 |
|
C4 |
C5 |
C6 |
119.556 |
|
C6 |
C1 |
N7 |
115.222 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.274 |
|
C1 |
C6 |
H13 |
118.794 |
|
C2 |
C3 |
H10 |
120.019 |
|
C3 |
C2 |
H9 |
121.824 |
|
C3 |
C4 |
H11 |
119.667 |
|
C4 |
C3 |
H10 |
119.862 |
|
C4 |
C5 |
H12 |
120.229 |
|
C5 |
C4 |
H11 |
119.839 |
|
C5 |
C6 |
H13 |
121.731 |
|
C6 |
C5 |
H12 |
120.215 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.