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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 C3H3N (acrylonitrile)
1A' CS
1910171554
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 INChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N
B3PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5780 |
-0.5329 |
0.0000 |
|
-0.0343 |
-0.7854 |
0.0000 |
| N2 |
-1.0674 |
-1.5800 |
0.0000 |
|
-0.5187 |
-1.8348 |
0.0000 |
| C3 |
0.0000 |
0.7694 |
0.0000 |
|
0.5879 |
0.4963 |
0.0000 |
| H4 |
-0.7029 |
1.5982 |
0.0000 |
|
1.6746 |
0.4939 |
0.0000 |
| C5 |
1.3166 |
0.9815 |
0.0000 |
|
-0.0995 |
1.6392 |
0.0000 |
| H6 |
2.0289 |
0.1635 |
0.0000 |
|
-1.1840 |
1.6557 |
0.0000 |
| H7 |
1.7138 |
1.9905 |
0.0000 |
|
0.4153 |
2.5936 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
H7 |
| C1 |
|
1.1558 |
1.4248 |
2.1347 |
2.4255 |
2.6983 |
3.4089 |
| N2 |
1.1558 |
| 2.5804 |
3.1989 |
3.4992 |
3.5533 |
4.5259 |
| C3 |
1.4248 |
2.5804 |
|
1.0867 |
1.3336 |
2.1174 |
2.1044 |
| H4 |
2.1347 |
3.1989 |
1.0867 |
| 2.1116 |
3.0856 |
2.4484 |
| C5 |
2.4255 |
3.4992 |
1.3336 |
2.1116 |
|
1.0846 |
1.0844 |
| H6 |
2.6983 |
3.5533 |
2.1174 |
3.0856 |
1.0846 |
| 1.8540 |
| H7 |
3.4089 |
4.5259 |
2.1044 |
2.4484 |
1.0844 |
1.8540 |
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Maximum atom distance is 4.5259Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
123.084 |
|
N2 |
C1 |
C3 |
178.885 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
115.764 |
|
C3 |
C5 |
H6 |
121.896 |
|
C3 |
C5 |
H7 |
120.637 |
|
H4 |
C3 |
C5 |
121.151 |
|
H6 |
C5 |
H7 |
117.467 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.