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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C3H3N (acrylonitrile)
1A' CS
1910171554
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 INChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N
B2PLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5755 |
-0.5345 |
0.0000 |
|
-0.0372 |
-0.7845 |
0.0000 |
| N2 |
-1.0718 |
-1.5838 |
0.0000 |
|
-0.5189 |
-1.8407 |
0.0000 |
| C3 |
0.0000 |
0.7768 |
0.0000 |
|
0.5936 |
0.5011 |
0.0000 |
| H4 |
-0.7062 |
1.5980 |
0.0000 |
|
1.6767 |
0.4912 |
0.0000 |
| C5 |
1.3190 |
0.9815 |
0.0000 |
|
-0.1009 |
1.6410 |
0.0000 |
| H6 |
2.0239 |
0.1605 |
0.0000 |
|
-1.1829 |
1.6500 |
0.0000 |
| H7 |
1.7236 |
1.9853 |
0.0000 |
|
0.4052 |
2.5977 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
H7 |
| C1 |
|
1.1608 |
1.4320 |
2.1365 |
2.4264 |
2.6906 |
3.4110 |
| N2 |
1.1608 |
| 2.5926 |
3.2028 |
3.5067 |
3.5533 |
4.5335 |
| C3 |
1.4320 |
2.5926 |
|
1.0831 |
1.3348 |
2.1157 |
2.1050 |
| H4 |
2.1365 |
3.2028 |
1.0831 |
| 2.1170 |
3.0855 |
2.4605 |
| C5 |
2.4264 |
3.5067 |
1.3348 |
2.1170 |
|
1.0821 |
1.0823 |
| H6 |
2.6906 |
3.5533 |
2.1157 |
3.0855 |
1.0821 |
| 1.8494 |
| H7 |
3.4110 |
4.5335 |
2.1050 |
2.4605 |
1.0823 |
1.8494 |
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Maximum atom distance is 4.5335Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
122.514 |
|
N2 |
C1 |
C3 |
178.379 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
115.612 |
|
C3 |
C5 |
H6 |
121.827 |
|
C3 |
C5 |
H7 |
120.770 |
|
H4 |
C3 |
C5 |
121.874 |
|
H6 |
C5 |
H7 |
117.403 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.