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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 C2H3NO (Nitrosoethylene)
1A' CS
1910171554
InChI=1S/C2H3NO/c1-2-3-4/h2H,1H2 INChIKey=
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2182 |
1.2271 |
0.0000 |
|
0.1640 |
1.7213 |
0.0000 |
| C2 |
0.0000 |
0.6504 |
0.0000 |
|
0.4999 |
0.4160 |
0.0000 |
| N3 |
-0.0393 |
-0.7837 |
0.0000 |
|
-0.5773 |
-0.5315 |
0.0000 |
| O4 |
-1.1920 |
-1.2335 |
0.0000 |
|
-0.1857 |
-1.7052 |
0.0000 |
| H5 |
2.1103 |
0.5919 |
0.0000 |
|
-0.8949 |
2.0007 |
0.0000 |
| H6 |
1.3517 |
2.3121 |
0.0000 |
|
0.9126 |
2.5180 |
0.0000 |
| H7 |
-0.9607 |
1.1848 |
0.0000 |
|
1.5252 |
0.0194 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3478 |
2.3716 |
3.4444 |
1.0951 |
1.0932 |
2.1794 |
| C2 |
1.3478 |
|
1.4346 |
2.2293 |
2.1111 |
2.1421 |
1.0993 |
| N3 |
2.3716 |
1.4346 |
|
1.2373 |
2.5521 |
3.3940 |
2.1735 |
| O4 |
3.4444 |
2.2293 |
1.2373 |
| 3.7732 |
4.3637 |
2.4293 |
| H5 |
1.0951 |
2.1111 |
2.5521 |
3.7732 |
| 1.8800 |
3.1277 |
| H6 |
1.0932 |
2.1421 |
3.3940 |
4.3637 |
1.8800 |
| 2.5726 |
| H7 |
2.1794 |
1.0993 |
2.1735 |
2.4293 |
3.1277 |
2.5726 |
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Maximum atom distance is 4.3637Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
116.902 |
|
C2 |
N3 |
O4 |
112.886 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
125.584 |
|
C2 |
C1 |
H5 |
119.214 |
|
C2 |
C1 |
H6 |
122.348 |
|
N3 |
C2 |
H7 |
117.514 |
|
H5 |
C1 |
H6 |
118.437 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.