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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=
SVWN/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.2112 |
1.1934 |
0.0000 |
|
0.1110 |
1.6967 |
0.0000 |
C2 |
0.0000 |
0.6445 |
0.0000 |
|
0.4876 |
0.4214 |
0.0000 |
N3 |
-0.0501 |
-0.7579 |
0.0000 |
|
-0.5406 |
-0.5334 |
0.0000 |
O4 |
-1.1752 |
-1.2132 |
0.0000 |
|
-0.1495 |
-1.6825 |
0.0000 |
H5 |
2.0812 |
0.5314 |
0.0000 |
|
-0.9587 |
1.9222 |
0.0000 |
H6 |
1.3627 |
2.2728 |
0.0000 |
|
0.8286 |
2.5171 |
0.0000 |
H7 |
-0.9585 |
1.1792 |
0.0000 |
|
1.5189 |
0.0458 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
C1 |
|
1.3298 |
2.3234 |
3.3892 |
1.0932 |
1.0899 |
2.1697 |
C2 |
1.3298 |
|
1.4032 |
2.1983 |
2.0843 |
2.1233 |
1.0975 |
N3 |
2.3234 |
1.4032 |
|
1.2138 |
2.4909 |
3.3438 |
2.1395 |
O4 |
3.3892 |
2.1983 |
1.2138 |
| 3.6944 |
4.3120 |
2.4023 |
H5 |
1.0932 |
2.0843 |
2.4909 |
3.6944 |
| 1.8837 |
3.1079 |
H6 |
1.0899 |
2.1233 |
3.3438 |
4.3120 |
1.8837 |
| 2.5659 |
H7 |
2.1697 |
1.0975 |
2.1395 |
2.4023 |
3.1079 |
2.5659 |
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Maximum atom distance is 4.3120Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
116.427 |
|
C2 |
N3 |
O4 |
114.082 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
126.462 |
|
C2 |
C1 |
H5 |
118.353 |
C2 |
C1 |
H6 |
122.372 |
|
N3 |
C2 |
H7 |
117.111 |
H5 |
C1 |
H6 |
119.276 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.