|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for (acrylonitrile)
1A' CS
1910171554
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 INChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N
MP2/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-0.7862 |
0.0000 |
|
-0.7790 |
-0.1066 |
0.0000 |
| N2 |
0.4540 |
-1.8714 |
0.0000 |
|
-1.9157 |
0.1961 |
0.0000 |
| C3 |
-0.5816 |
0.5292 |
0.0000 |
|
0.6032 |
-0.5044 |
0.0000 |
| H4 |
-1.6672 |
0.5709 |
0.0000 |
|
0.7916 |
-1.5744 |
0.0000 |
| C5 |
0.1696 |
1.6412 |
0.0000 |
|
1.6030 |
0.3906 |
0.0000 |
| H6 |
1.2540 |
1.6016 |
0.0000 |
|
1.4168 |
1.4596 |
0.0000 |
| H7 |
-0.2933 |
2.6221 |
0.0000 |
|
2.6377 |
0.0649 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
H7 |
| C1 |
|
1.1763 |
1.4383 |
2.1497 |
2.4334 |
2.6971 |
3.4210 |
| N2 |
1.1763 |
| 2.6144 |
3.2348 |
3.5241 |
3.5639 |
4.5552 |
| C3 |
1.4383 |
2.6144 |
|
1.0864 |
1.3419 |
2.1259 |
2.1127 |
| H4 |
2.1497 |
3.2348 |
1.0864 |
| 2.1259 |
3.0977 |
2.4688 |
| C5 |
2.4334 |
3.5241 |
1.3419 |
2.1259 |
|
1.0851 |
1.0847 |
| H6 |
2.6971 |
3.5639 |
2.1259 |
3.0977 |
1.0851 |
| 1.8536 |
| H7 |
3.4210 |
4.5552 |
2.1127 |
2.4688 |
1.0847 |
1.8536 |
|
Maximum atom distance is 4.5552Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
122.110 |
|
N2 |
C1 |
C3 |
178.853 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
116.047 |
|
C3 |
C5 |
H6 |
121.949 |
|
C3 |
C5 |
H7 |
120.696 |
|
H4 |
C3 |
C5 |
121.843 |
|
H6 |
C5 |
H7 |
117.355 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.