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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5803 |
-0.5318 |
0.0000 |
|
-0.0326 |
-0.7864 |
0.0000 |
| N2 |
-1.0825 |
-1.5961 |
0.0000 |
|
-0.5227 |
-1.8563 |
0.0000 |
| C3 |
0.0000 |
0.7742 |
0.0000 |
|
0.5919 |
0.4989 |
0.0000 |
| H4 |
-0.7070 |
1.6122 |
0.0000 |
|
1.6883 |
0.4985 |
0.0000 |
| C5 |
1.3313 |
0.9893 |
0.0000 |
|
-0.1016 |
1.6555 |
0.0000 |
| H6 |
2.0480 |
0.1633 |
0.0000 |
|
-1.1950 |
1.6712 |
0.0000 |
| H7 |
1.7306 |
2.0070 |
0.0000 |
|
0.4192 |
2.6168 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
H7 |
| C1 |
|
1.1768 |
1.4291 |
2.1477 |
2.4429 |
2.7186 |
3.4331 |
| N2 |
1.1768 |
| 2.6057 |
3.2302 |
3.5370 |
3.5910 |
4.5712 |
| C3 |
1.4291 |
2.6057 |
|
1.0964 |
1.3485 |
2.1371 |
2.1249 |
| H4 |
2.1477 |
3.2302 |
1.0964 |
| 2.1313 |
3.1127 |
2.4694 |
| C5 |
2.4429 |
3.5370 |
1.3485 |
2.1313 |
|
1.0935 |
1.0933 |
| H6 |
2.7186 |
3.5910 |
2.1371 |
3.1127 |
1.0935 |
| 1.8708 |
| H7 |
3.4331 |
4.5712 |
2.1249 |
2.4694 |
1.0933 |
1.8708 |
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Maximum atom distance is 4.5712Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
123.136 |
|
N2 |
C1 |
C3 |
178.696 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
115.892 |
|
C3 |
C5 |
H6 |
121.770 |
|
C3 |
C5 |
H7 |
120.602 |
|
H4 |
C3 |
C5 |
120.972 |
|
H6 |
C5 |
H7 |
117.628 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.