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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3299 |
2.0056 |
1.2601 |
|
2.0051 |
1.2601 |
0.3330 |
| H2 |
0.3299 |
2.0056 |
-1.2601 |
|
2.0051 |
-1.2601 |
0.3330 |
| H3 |
-1.1111 |
0.9158 |
-1.2467 |
|
0.9175 |
-1.2467 |
-1.1097 |
| H4 |
-1.1111 |
0.9158 |
1.2467 |
|
0.9175 |
1.2467 |
-1.1097 |
| H5 |
1.6429 |
0.3238 |
0.0000 |
|
0.3213 |
0.0000 |
1.6434 |
| C6 |
0.5773 |
0.2154 |
0.0000 |
|
0.2146 |
0.0000 |
0.5777 |
| N7 |
-0.2271 |
-2.2194 |
0.0000 |
|
-2.2191 |
0.0000 |
-0.2305 |
| C8 |
0.1283 |
-1.1548 |
0.0000 |
|
-1.1550 |
0.0000 |
0.1265 |
| C9 |
-0.2271 |
1.2505 |
0.7427 |
|
1.2508 |
0.7427 |
-0.2252 |
| C10 |
-0.2271 |
1.2505 |
-0.7427 |
|
1.2508 |
-0.7427 |
-0.2252 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
C6 |
N7 |
C8 |
C9 |
C10 |
| H1 |
| 2.5202 |
3.0900 |
1.8067 |
2.4780 |
2.2031 |
4.4440 |
3.4083 |
1.0715 |
2.2117 |
| H2 |
2.5202 |
| 1.8067 |
3.0900 |
2.4780 |
2.2031 |
4.4440 |
3.4083 |
2.2117 |
1.0715 |
| H3 |
3.0900 |
1.8067 |
| 2.4934 |
3.0805 |
2.2126 |
3.4879 |
2.7162 |
2.2026 |
1.0712 |
| H4 |
1.8067 |
3.0900 |
2.4934 |
| 3.0805 |
2.2126 |
3.4879 |
2.7162 |
1.0712 |
2.2026 |
| H5 |
2.4780 |
2.4780 |
3.0805 |
3.0805 |
|
1.0711 |
3.1568 |
2.1167 |
2.2152 |
2.2152 |
| C6 |
2.2031 |
2.2031 |
2.2126 |
2.2126 |
1.0711 |
| 2.5643 |
1.4419 |
1.5067 |
1.5067 |
| N7 |
4.4440 |
4.4440 |
3.4879 |
3.4879 |
3.1568 |
2.5643 |
|
1.1224 |
3.5485 |
3.5485 |
| C8 |
3.4083 |
3.4083 |
2.7162 |
2.7162 |
2.1167 |
1.4419 |
1.1224 |
| 2.5423 |
2.5423 |
| C9 |
1.0715 |
2.2117 |
2.2026 |
1.0712 |
2.2152 |
1.5067 |
3.5485 |
2.5423 |
|
1.4855 |
| C10 |
2.2117 |
1.0715 |
1.0712 |
2.2026 |
2.2152 |
1.5067 |
3.5485 |
2.5423 |
1.4855 |
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Maximum atom distance is 4.4440Å
between atoms H1 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C6 |
C8 |
N7 |
179.685 |
|
C6 |
C9 |
C10 |
60.464 |
|
C6 |
C10 |
C9 |
60.464 |
|
C8 |
C6 |
C9 |
119.113 |
|
C8 |
C6 |
C10 |
119.113 |
|
C9 |
C6 |
C10 |
59.072 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C9 |
H4 |
114.961 |
|
H1 |
C9 |
C6 |
116.400 |
|
H1 |
C9 |
C10 |
118.871 |
|
H2 |
C10 |
H3 |
114.961 |
|
H2 |
C10 |
C6 |
116.400 |
|
H2 |
C10 |
C9 |
118.871 |
|
H3 |
C10 |
C6 |
117.252 |
|
H3 |
C10 |
C9 |
118.064 |
|
H4 |
C9 |
C6 |
117.252 |
|
H4 |
C9 |
C10 |
118.064 |
|
H5 |
C6 |
C8 |
113.951 |
|
H5 |
C6 |
C9 |
117.495 |
|
H5 |
C6 |
C10 |
117.495 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.