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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 C4H5N (Cyclopropanecarbonitrile)
1A' CS
1910171554
InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2 INChIKey=AUQDITHEDVOTCU-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3438 |
2.0377 |
1.2814 |
|
1.2821 |
0.3410 |
2.0377 |
| H2 |
0.3438 |
2.0377 |
-1.2814 |
|
-1.2806 |
0.3466 |
2.0377 |
| H3 |
-1.1300 |
0.9400 |
-1.2693 |
|
-1.2718 |
-1.1272 |
0.9400 |
| H4 |
-1.1300 |
0.9400 |
1.2693 |
|
1.2669 |
-1.1328 |
0.9400 |
| H5 |
1.6648 |
0.3274 |
0.0000 |
|
0.0036 |
1.6648 |
0.3274 |
| C6 |
0.5797 |
0.2103 |
0.0000 |
|
0.0013 |
0.5797 |
0.2103 |
| N7 |
-0.2302 |
-2.2708 |
0.0000 |
|
-0.0005 |
-0.2302 |
-2.2708 |
| C8 |
0.1339 |
-1.1588 |
0.0000 |
|
0.0003 |
0.1339 |
-1.1588 |
| C9 |
-0.2302 |
1.2753 |
0.7543 |
|
0.7538 |
-0.2318 |
1.2753 |
| C10 |
-0.2302 |
1.2753 |
-0.7543 |
|
-0.7548 |
-0.2285 |
1.2753 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
C6 |
N7 |
C8 |
C9 |
C10 |
| H1 |
| 2.5628 |
3.1438 |
1.8377 |
2.5124 |
2.2443 |
4.5316 |
3.4502 |
1.0902 |
2.2483 |
| H2 |
2.5628 |
| 1.8377 |
3.1438 |
2.5124 |
2.2443 |
4.5316 |
3.4502 |
2.2483 |
1.0902 |
| H3 |
3.1438 |
1.8377 |
| 2.5387 |
3.1301 |
2.2509 |
3.5680 |
2.7593 |
2.2399 |
1.0896 |
| H4 |
1.8377 |
3.1438 |
2.5387 |
| 3.1301 |
2.2509 |
3.5680 |
2.7593 |
1.0896 |
2.2399 |
| H5 |
2.5124 |
2.5124 |
3.1301 |
3.1301 |
|
1.0914 |
3.2158 |
2.1336 |
2.2491 |
2.2491 |
| C6 |
2.2443 |
2.2443 |
2.2509 |
2.2509 |
1.0914 |
| 2.6100 |
1.4398 |
1.5359 |
1.5359 |
| N7 |
4.5316 |
4.5316 |
3.5680 |
3.5680 |
3.2158 |
2.6100 |
|
1.1701 |
3.6255 |
3.6255 |
| C8 |
3.4502 |
3.4502 |
2.7593 |
2.7593 |
2.1336 |
1.4398 |
1.1701 |
| 2.5741 |
2.5741 |
| C9 |
1.0902 |
2.2483 |
2.2399 |
1.0896 |
2.2491 |
1.5359 |
3.6255 |
2.5741 |
|
1.5085 |
| C10 |
2.2483 |
1.0902 |
1.0896 |
2.2399 |
2.2491 |
1.5359 |
3.6255 |
2.5741 |
1.5085 |
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Maximum atom distance is 4.5316Å
between atoms H1 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C6 |
C8 |
N7 |
179.906 |
|
C6 |
C9 |
C10 |
60.588 |
|
C6 |
C10 |
C9 |
60.588 |
|
C8 |
C6 |
C9 |
119.742 |
|
C8 |
C6 |
C10 |
119.742 |
|
C9 |
C6 |
C10 |
58.824 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C9 |
H4 |
114.920 |
|
H1 |
C9 |
C6 |
116.407 |
|
H1 |
C9 |
C10 |
118.914 |
|
H2 |
C10 |
H3 |
114.920 |
|
H2 |
C10 |
C6 |
116.407 |
|
H2 |
C10 |
C9 |
118.914 |
|
H3 |
C10 |
C6 |
117.014 |
|
H3 |
C10 |
C9 |
118.210 |
|
H4 |
C9 |
C6 |
117.014 |
|
H4 |
C9 |
C10 |
118.210 |
|
H5 |
C6 |
C8 |
114.192 |
|
H5 |
C6 |
C9 |
116.735 |
|
H5 |
C6 |
C10 |
116.735 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.