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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=
PBEPBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2172 |
1.2217 |
0.0000 |
|
1.7187 |
0.1419 |
0.0000 |
| C2 |
0.0000 |
0.6535 |
0.0000 |
|
0.4994 |
-0.4216 |
0.0000 |
| N3 |
-0.0445 |
-0.7795 |
0.0000 |
|
-0.6243 |
0.4689 |
0.0000 |
| O4 |
-1.1863 |
-1.2327 |
0.0000 |
|
-1.7071 |
-0.1112 |
0.0000 |
| H5 |
2.0991 |
0.5760 |
0.0000 |
|
1.7943 |
1.2324 |
0.0000 |
| H6 |
1.3584 |
2.3032 |
0.0000 |
|
2.6361 |
-0.4479 |
0.0000 |
| H7 |
-0.9588 |
1.1873 |
0.0000 |
|
0.2886 |
-1.4985 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3433 |
2.3658 |
3.4352 |
1.0931 |
1.0907 |
2.1763 |
| C2 |
1.3433 |
|
1.4337 |
2.2282 |
2.1006 |
2.1370 |
1.0974 |
| N3 |
2.3658 |
1.4337 |
|
1.2284 |
2.5363 |
3.3869 |
2.1689 |
| O4 |
3.4352 |
2.2282 |
1.2284 |
| 3.7504 |
4.3563 |
2.4306 |
| H5 |
1.0931 |
2.1006 |
2.5363 |
3.7504 |
| 1.8794 |
3.1185 |
| H6 |
1.0907 |
2.1370 |
3.3869 |
4.3563 |
1.8794 |
| 2.5719 |
| H7 |
2.1763 |
1.0974 |
2.1689 |
2.4306 |
3.1185 |
2.5719 |
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Maximum atom distance is 4.3563Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
116.803 |
|
C2 |
N3 |
O4 |
113.426 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
125.873 |
|
C2 |
C1 |
H5 |
118.765 |
|
C2 |
C1 |
H6 |
122.460 |
|
N3 |
C2 |
H7 |
117.324 |
|
H5 |
C1 |
H6 |
118.775 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.