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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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Geometry for C4H5N (Cyclopropanecarbonitrile)
1A' CS
1910171554
InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2 INChIKey=AUQDITHEDVOTCU-UHFFFAOYSA-N
wB97X-D/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3269 |
2.0168 |
1.2654 |
|
2.0162 |
1.2654 |
0.3309 |
| H2 |
0.3269 |
2.0168 |
-1.2654 |
|
2.0162 |
-1.2654 |
0.3309 |
| H3 |
-1.1195 |
0.9082 |
-1.2516 |
|
0.9104 |
-1.2516 |
-1.1178 |
| H4 |
-1.1195 |
0.9082 |
1.2516 |
|
0.9104 |
1.2516 |
-1.1178 |
| H5 |
1.6544 |
0.3359 |
0.0000 |
|
0.3327 |
0.0000 |
1.6551 |
| C6 |
0.5808 |
0.2177 |
0.0000 |
|
0.2166 |
0.0000 |
0.5812 |
| N7 |
-0.2306 |
-2.2346 |
0.0000 |
|
-2.2341 |
0.0000 |
-0.2350 |
| C8 |
0.1381 |
-1.1470 |
0.0000 |
|
-1.1473 |
0.0000 |
0.1358 |
| C9 |
-0.2306 |
1.2527 |
0.7452 |
|
1.2531 |
0.7452 |
-0.2282 |
| C10 |
-0.2306 |
1.2527 |
-0.7452 |
|
1.2531 |
-0.7452 |
-0.2282 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
C6 |
N7 |
C8 |
C9 |
C10 |
| H1 |
| 2.5309 |
3.1075 |
1.8225 |
2.4878 |
2.2142 |
4.4707 |
3.4128 |
1.0796 |
2.2221 |
| H2 |
2.5309 |
| 1.8225 |
3.1075 |
2.4878 |
2.2142 |
4.4707 |
3.4128 |
2.2221 |
1.0796 |
| H3 |
3.1075 |
1.8225 |
| 2.5031 |
3.0966 |
2.2213 |
3.4977 |
2.7152 |
2.2127 |
1.0794 |
| H4 |
1.8225 |
3.1075 |
2.5031 |
| 3.0966 |
2.2213 |
3.4977 |
2.7152 |
1.0794 |
2.2127 |
| H5 |
2.4878 |
2.4878 |
3.0966 |
3.0966 |
|
1.0802 |
3.1877 |
2.1210 |
2.2247 |
2.2247 |
| C6 |
2.2142 |
2.2142 |
2.2213 |
2.2213 |
1.0802 |
| 2.5830 |
1.4348 |
1.5116 |
1.5116 |
| N7 |
4.4707 |
4.4707 |
3.4977 |
3.4977 |
3.1877 |
2.5830 |
|
1.1483 |
3.5660 |
3.5660 |
| C8 |
3.4128 |
3.4128 |
2.7152 |
2.7152 |
2.1210 |
1.4348 |
1.1483 |
| 2.5397 |
2.5397 |
| C9 |
1.0796 |
2.2221 |
2.2127 |
1.0794 |
2.2247 |
1.5116 |
3.5660 |
2.5397 |
|
1.4904 |
| C10 |
2.2221 |
1.0796 |
1.0794 |
2.2127 |
2.2247 |
1.5116 |
3.5660 |
2.5397 |
1.4904 |
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Maximum atom distance is 4.4707Å
between atoms H1 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C6 |
C8 |
N7 |
179.245 |
|
C6 |
C9 |
C10 |
60.461 |
|
C6 |
C10 |
C9 |
60.461 |
|
C8 |
C6 |
C9 |
119.055 |
|
C8 |
C6 |
C10 |
119.055 |
|
C9 |
C6 |
C10 |
59.077 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C9 |
H4 |
115.159 |
|
H1 |
C9 |
C6 |
116.423 |
|
H1 |
C9 |
C10 |
118.807 |
|
H2 |
C10 |
H3 |
115.159 |
|
H2 |
C10 |
C6 |
116.423 |
|
H2 |
C10 |
C9 |
118.807 |
|
H3 |
C10 |
C6 |
117.054 |
|
H3 |
C10 |
C9 |
117.975 |
|
H4 |
C9 |
C6 |
117.054 |
|
H4 |
C9 |
C10 |
117.975 |
|
H5 |
C6 |
C8 |
114.257 |
|
H5 |
C6 |
C9 |
117.298 |
|
H5 |
C6 |
C10 |
117.298 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.