|
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 C4H5N (Cyclopropanecarbonitrile)
1A' CS
1910171554
InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2 INChIKey=AUQDITHEDVOTCU-UHFFFAOYSA-N
B3PW91/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
-1.7777 |
1.0224 |
1.2694 |
|
1.2666 |
-1.7797 |
1.0224 |
H2 |
-1.7777 |
1.0224 |
-1.2694 |
|
-1.2722 |
-1.7757 |
1.0224 |
H3 |
-1.2550 |
-0.7290 |
-1.2581 |
|
-1.2601 |
-1.2530 |
-0.7290 |
H4 |
-1.2550 |
-0.7290 |
1.2581 |
|
1.2561 |
-1.2570 |
-0.7290 |
H5 |
0.2702 |
1.6664 |
0.0000 |
|
0.0004 |
0.2702 |
1.6664 |
C6 |
0.0000 |
0.6157 |
0.0000 |
|
0.0000 |
0.0000 |
0.6157 |
N7 |
2.0266 |
-0.9998 |
0.0000 |
|
0.0032 |
2.0266 |
-0.9998 |
C8 |
1.1223 |
-0.2771 |
0.0000 |
|
0.0018 |
1.1223 |
-0.2771 |
C9 |
-1.2604 |
0.2261 |
0.7466 |
|
0.7446 |
-1.2616 |
0.2261 |
C10 |
-1.2604 |
0.2261 |
-0.7466 |
|
-0.7485 |
-1.2592 |
0.2261 |
Atom - Atom Distances (Å)
|
H1 |
H2 |
H3 |
H4 |
H5 |
C6 |
N7 |
C8 |
C9 |
C10 |
H1 |
| 2.5388 |
3.1191 |
1.8277 |
2.4941 |
2.2220 |
4.4915 |
3.4220 |
1.0840 |
2.2284 |
H2 |
2.5388 |
| 1.8277 |
3.1191 |
2.4941 |
2.2220 |
4.4915 |
3.4220 |
2.2284 |
1.0840 |
H3 |
3.1191 |
1.8277 |
| 2.5162 |
3.1060 |
2.2285 |
3.5249 |
2.7274 |
2.2206 |
1.0835 |
H4 |
1.8277 |
3.1191 |
2.5162 |
| 3.1060 |
2.2285 |
3.5249 |
2.7274 |
1.0835 |
2.2206 |
H5 |
2.4941 |
2.4941 |
3.1060 |
3.1060 |
|
1.0849 |
3.1927 |
2.1221 |
2.2303 |
2.2303 |
C6 |
2.2220 |
2.2220 |
2.2285 |
2.2285 |
1.0849 |
| 2.5917 |
1.4341 |
1.5158 |
1.5158 |
N7 |
4.4915 |
4.4915 |
3.5249 |
3.5249 |
3.1927 |
2.5917 |
|
1.1576 |
3.5867 |
3.5867 |
C8 |
3.4220 |
3.4220 |
2.7274 |
2.7274 |
2.1221 |
1.4341 |
1.1576 |
| 2.5471 |
2.5471 |
C9 |
1.0840 |
2.2284 |
2.2206 |
1.0835 |
2.2303 |
1.5158 |
3.5867 |
2.5471 |
|
1.4931 |
C10 |
2.2284 |
1.0840 |
1.0835 |
2.2206 |
2.2303 |
1.5158 |
3.5867 |
2.5471 |
1.4931 |
|
Maximum atom distance is 4.4915Å
between atoms H1 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C6 |
C8 |
N7 |
179.874 |
|
C6 |
C9 |
C10 |
60.494 |
C6 |
C10 |
C9 |
60.494 |
|
C8 |
C6 |
C9 |
119.387 |
C8 |
C6 |
C10 |
119.387 |
|
C9 |
C6 |
C10 |
59.011 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
C9 |
H4 |
114.970 |
|
H1 |
C9 |
C6 |
116.464 |
H1 |
C9 |
C10 |
118.840 |
|
H2 |
C10 |
H3 |
114.970 |
H2 |
C10 |
C6 |
116.464 |
|
H2 |
C10 |
C9 |
118.840 |
H3 |
C10 |
C6 |
117.062 |
|
H3 |
C10 |
C9 |
118.172 |
H4 |
C9 |
C6 |
117.062 |
|
H4 |
C9 |
C10 |
118.172 |
H5 |
C6 |
C8 |
114.081 |
|
H5 |
C6 |
C9 |
117.129 |
H5 |
C6 |
C10 |
117.129 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.