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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 C5H7N (Cyclobutanecarbonitrile)
1A' CS
1910171554
InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2 INChIKey=GFBLFDSCAKHHGX-UHFFFAOYSA-N
CISD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.6334 |
2.1302 |
0.0000 |
|
-0.8830 |
1.3741 |
2.1302 |
| C2 |
0.7380 |
1.3805 |
0.0000 |
|
-0.3990 |
0.6208 |
1.3805 |
| C3 |
-0.3524 |
0.4034 |
0.0000 |
|
0.1905 |
-0.2965 |
0.4034 |
| C4 |
-0.8652 |
-1.7161 |
0.0000 |
|
0.4677 |
-0.7279 |
-1.7161 |
| C5 |
-0.3524 |
-0.7246 |
1.0924 |
|
1.1095 |
0.2941 |
-0.7246 |
| C6 |
-0.3524 |
-0.7246 |
-1.0924 |
|
-0.7285 |
-0.8870 |
-0.7246 |
| H7 |
-1.3109 |
0.9286 |
0.0000 |
|
0.7087 |
-1.1028 |
0.9286 |
| H8 |
-1.9552 |
-1.7925 |
0.0000 |
|
1.0570 |
-1.6448 |
-1.7925 |
| H9 |
-0.4435 |
-2.7213 |
0.0000 |
|
0.2398 |
-0.3731 |
-2.7213 |
| H10 |
0.6645 |
-0.9628 |
1.4115 |
|
0.8282 |
1.3221 |
-0.9628 |
| H11 |
-0.9733 |
-0.5563 |
1.9723 |
|
2.1854 |
0.2474 |
-0.5563 |
| H12 |
0.6645 |
-0.9628 |
-1.4115 |
|
-1.5467 |
-0.2041 |
-0.9628 |
| H13 |
-0.9733 |
-0.5563 |
-1.9723 |
|
-1.1330 |
-1.8851 |
-0.5563 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.1678 |
2.6316 |
4.5866 |
3.6450 |
3.6450 |
3.1800 |
5.3165 |
5.2773 |
3.5352 |
4.2311 |
3.5352 |
4.2311 |
| C2 |
1.1678 |
|
1.4642 |
3.4870 |
2.6103 |
2.6103 |
2.0981 |
4.1619 |
4.2686 |
2.7366 |
3.2511 |
2.7366 |
3.2511 |
| C3 |
2.6316 |
1.4642 |
| 2.1806 |
1.5702 |
1.5702 |
1.0930 |
2.7186 |
3.1259 |
2.2119 |
2.2796 |
2.2119 |
2.2796 |
| C4 |
4.5866 |
3.4870 |
2.1806 |
|
1.5618 |
1.5618 |
2.6820 |
1.0927 |
1.0901 |
2.2135 |
2.2905 |
2.2135 |
2.2905 |
| C5 |
3.6450 |
2.6103 |
1.5702 |
1.5618 |
| 2.1847 |
2.2012 |
2.2142 |
2.2778 |
1.0921 |
1.0900 |
2.7129 |
3.1314 |
| C6 |
3.6450 |
2.6103 |
1.5702 |
1.5618 |
2.1847 |
| 2.2012 |
2.2142 |
2.2778 |
2.7129 |
3.1314 |
1.0921 |
1.0900 |
| H7 |
3.1800 |
2.0981 |
1.0930 |
2.6820 |
2.2012 |
2.2012 |
| 2.7964 |
3.7516 |
3.0776 |
2.4918 |
3.0776 |
2.4918 |
| H8 |
5.3165 |
4.1619 |
2.7186 |
1.0927 |
2.2142 |
2.2142 |
2.7964 |
| 1.7742 |
3.0892 |
2.5262 |
3.0892 |
2.5262 |
| H9 |
5.2773 |
4.2686 |
3.1259 |
1.0901 |
2.2778 |
2.2778 |
3.7516 |
1.7742 |
| 2.5124 |
2.9761 |
2.5124 |
2.9761 |
| H10 |
3.5352 |
2.7366 |
2.2119 |
2.2135 |
1.0921 |
2.7129 |
3.0776 |
3.0892 |
2.5124 |
| 1.7783 |
2.8230 |
3.7812 |
| H11 |
4.2311 |
3.2511 |
2.2796 |
2.2905 |
1.0900 |
3.1314 |
2.4918 |
2.5262 |
2.9761 |
1.7783 |
| 3.7812 |
3.9445 |
| H12 |
3.5352 |
2.7366 |
2.2119 |
2.2135 |
2.7129 |
1.0921 |
3.0776 |
3.0892 |
2.5124 |
2.8230 |
3.7812 |
| 1.7783 |
| H13 |
4.2311 |
3.2511 |
2.2796 |
2.2905 |
3.1314 |
1.0900 |
2.4918 |
2.5262 |
2.9761 |
3.7812 |
3.9445 |
1.7783 |
|
Maximum atom distance is 5.3165Å
between atoms N1 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
178.072 |
|
C2 |
C3 |
C5 |
118.648 |
|
C2 |
C3 |
C6 |
118.648 |
|
C3 |
C5 |
C4 |
88.249 |
|
C3 |
C6 |
C4 |
88.249 |
|
C5 |
C3 |
C6 |
88.163 |
|
C5 |
C4 |
C6 |
88.761 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
109.409 |
|
C3 |
C5 |
H10 |
111.098 |
|
C3 |
C5 |
H11 |
116.788 |
|
C3 |
C6 |
H12 |
111.098 |
|
C3 |
C6 |
H13 |
116.788 |
|
C4 |
C5 |
H10 |
111.818 |
|
C4 |
C5 |
H11 |
118.395 |
|
C4 |
C6 |
H12 |
111.818 |
|
C4 |
C6 |
H13 |
118.395 |
|
C5 |
C3 |
H7 |
110.196 |
|
C5 |
C4 |
H8 |
111.835 |
|
C5 |
C4 |
H9 |
117.283 |
|
C6 |
C3 |
H7 |
110.196 |
|
C6 |
C4 |
H8 |
111.835 |
|
C6 |
C4 |
H9 |
117.283 |
|
H8 |
C4 |
H9 |
108.747 |
|
H10 |
C5 |
H11 |
109.162 |
|
H12 |
C6 |
H13 |
109.162 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.