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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2154 |
1.2221 |
0.0000 |
|
0.1539 |
1.7167 |
0.0000 |
| C2 |
0.0000 |
0.6534 |
0.0000 |
|
0.5003 |
0.4203 |
0.0000 |
| N3 |
-0.0445 |
-0.7778 |
0.0000 |
|
-0.5669 |
-0.5344 |
0.0000 |
| O4 |
-1.1847 |
-1.2360 |
0.0000 |
|
-0.1844 |
-1.7021 |
0.0000 |
| H5 |
2.1029 |
0.5851 |
0.0000 |
|
-0.9047 |
1.9865 |
0.0000 |
| H6 |
1.3496 |
2.3039 |
0.0000 |
|
0.8959 |
2.5153 |
0.0000 |
| H7 |
-0.9562 |
1.1905 |
0.0000 |
|
1.5266 |
0.0336 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3419 |
2.3636 |
3.4355 |
1.0924 |
1.0901 |
2.1719 |
| C2 |
1.3419 |
|
1.4319 |
2.2301 |
2.1040 |
2.1320 |
1.0967 |
| N3 |
2.3636 |
1.4319 |
|
1.2288 |
2.5434 |
3.3823 |
2.1691 |
| O4 |
3.4355 |
2.2301 |
1.2288 |
| 3.7583 |
4.3535 |
2.4372 |
| H5 |
1.0924 |
2.1040 |
2.5434 |
3.7583 |
| 1.8766 |
3.1185 |
| H6 |
1.0901 |
2.1320 |
3.3823 |
4.3535 |
1.8766 |
| 2.5605 |
| H7 |
2.1719 |
1.0967 |
2.1691 |
2.4372 |
3.1185 |
2.5605 |
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Maximum atom distance is 4.3535Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
116.853 |
|
C2 |
N3 |
O4 |
113.678 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
125.609 |
|
C2 |
C1 |
H5 |
119.263 |
|
C2 |
C1 |
H6 |
122.142 |
|
N3 |
C2 |
H7 |
117.539 |
|
H5 |
C1 |
H6 |
118.595 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.