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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
MP3=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3252 |
2.0311 |
1.2697 |
|
1.2702 |
0.3232 |
2.0311 |
| H2 |
0.3252 |
2.0311 |
-1.2697 |
|
-1.2692 |
0.3272 |
2.0311 |
| H3 |
-1.1203 |
0.9134 |
-1.2617 |
|
-1.2634 |
-1.1184 |
0.9134 |
| H4 |
-1.1203 |
0.9134 |
1.2617 |
|
1.2599 |
-1.1223 |
0.9134 |
| H5 |
1.6605 |
0.3375 |
0.0000 |
|
0.0026 |
1.6605 |
0.3375 |
| C6 |
0.5812 |
0.2254 |
0.0000 |
|
0.0009 |
0.5812 |
0.2254 |
| N7 |
-0.2297 |
-2.2527 |
0.0000 |
|
-0.0004 |
-0.2297 |
-2.2527 |
| C8 |
0.1344 |
-1.1521 |
0.0000 |
|
0.0002 |
0.1344 |
-1.1521 |
| C9 |
-0.2297 |
1.2586 |
0.7480 |
|
0.7476 |
-0.2308 |
1.2586 |
| C10 |
-0.2297 |
1.2586 |
-0.7480 |
|
-0.7484 |
-0.2285 |
1.2586 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
C6 |
N7 |
C8 |
C9 |
C10 |
| H1 |
| 2.5394 |
3.1219 |
1.8272 |
2.5027 |
2.2222 |
4.5023 |
3.4324 |
1.0848 |
2.2306 |
| H2 |
2.5394 |
| 1.8272 |
3.1219 |
2.5027 |
2.2222 |
4.5023 |
3.4324 |
2.2306 |
1.0848 |
| H3 |
3.1219 |
1.8272 |
| 2.5233 |
3.1076 |
2.2272 |
3.5227 |
2.7263 |
2.2251 |
1.0846 |
| H4 |
1.8272 |
3.1219 |
2.5233 |
| 3.1076 |
2.2272 |
3.5227 |
2.7263 |
1.0846 |
2.2251 |
| H5 |
2.5027 |
2.5027 |
3.1076 |
3.1076 |
|
1.0851 |
3.2065 |
2.1326 |
2.2318 |
2.2318 |
| C6 |
2.2222 |
2.2222 |
2.2272 |
2.2272 |
1.0851 |
| 2.6074 |
1.4482 |
1.5114 |
1.5114 |
| N7 |
4.5023 |
4.5023 |
3.5227 |
3.5227 |
3.2065 |
2.6074 |
|
1.1592 |
3.5901 |
3.5901 |
| C8 |
3.4324 |
3.4324 |
2.7263 |
2.7263 |
2.1326 |
1.4482 |
1.1592 |
| 2.5502 |
2.5502 |
| C9 |
1.0848 |
2.2306 |
2.2251 |
1.0846 |
2.2318 |
1.5114 |
3.5901 |
2.5502 |
|
1.4960 |
| C10 |
2.2306 |
1.0848 |
1.0846 |
2.2251 |
2.2318 |
1.5114 |
3.5901 |
2.5502 |
1.4960 |
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Maximum atom distance is 4.5023Å
between atoms H1 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C6 |
C8 |
N7 |
179.671 |
|
C6 |
C9 |
C10 |
60.337 |
|
C6 |
C10 |
C9 |
60.337 |
|
C8 |
C6 |
C9 |
118.990 |
|
C8 |
C6 |
C10 |
118.990 |
|
C9 |
C6 |
C10 |
59.326 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C9 |
H4 |
114.767 |
|
H1 |
C9 |
C6 |
116.764 |
|
H1 |
C9 |
C10 |
118.744 |
|
H2 |
C10 |
H3 |
114.767 |
|
H2 |
C10 |
C6 |
116.764 |
|
H2 |
C10 |
C9 |
118.744 |
|
H3 |
C10 |
C6 |
117.224 |
|
H3 |
C10 |
C9 |
118.269 |
|
H4 |
C9 |
C6 |
117.224 |
|
H4 |
C9 |
C10 |
118.269 |
|
H5 |
C6 |
C8 |
113.899 |
|
H5 |
C6 |
C9 |
117.584 |
|
H5 |
C6 |
C10 |
117.584 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.