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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 C5H7N (Cyclobutanecarbonitrile)
1A' CS
1910171554
InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2 INChIKey=GFBLFDSCAKHHGX-UHFFFAOYSA-N
PBEPBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.6210 |
2.1271 |
0.0000 |
|
-0.8516 |
1.3793 |
2.1271 |
| C2 |
0.7314 |
1.3717 |
0.0000 |
|
-0.3842 |
0.6223 |
1.3717 |
| C3 |
-0.3480 |
0.4013 |
0.0000 |
|
0.1828 |
-0.2961 |
0.4013 |
| C4 |
-0.8625 |
-1.7068 |
0.0000 |
|
0.4531 |
-0.7339 |
-1.7068 |
| C5 |
-0.3480 |
-0.7249 |
1.0867 |
|
1.1075 |
0.2748 |
-0.7249 |
| C6 |
-0.3480 |
-0.7249 |
-1.0867 |
|
-0.7419 |
-0.8670 |
-0.7249 |
| H7 |
-1.3121 |
0.9349 |
0.0000 |
|
0.6893 |
-1.1164 |
0.9349 |
| H8 |
-1.9611 |
-1.7716 |
0.0000 |
|
1.0302 |
-1.6687 |
-1.7716 |
| H9 |
-0.4496 |
-2.7242 |
0.0000 |
|
0.2362 |
-0.3826 |
-2.7242 |
| H10 |
0.6790 |
-0.9610 |
1.3998 |
|
0.8344 |
1.3132 |
-0.9610 |
| H11 |
-0.9660 |
-0.5523 |
1.9780 |
|
2.1905 |
0.2172 |
-0.5523 |
| H12 |
0.6790 |
-0.9610 |
-1.3998 |
|
-1.5478 |
-0.1576 |
-0.9610 |
| H13 |
-0.9660 |
-0.5523 |
-1.9780 |
|
-1.1755 |
-1.8611 |
-0.5523 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.1671 |
2.6182 |
4.5680 |
3.6320 |
3.6320 |
3.1661 |
5.2944 |
5.2747 |
3.5190 |
4.2171 |
3.5190 |
4.2171 |
| C2 |
1.1671 |
|
1.4514 |
3.4666 |
2.5965 |
2.5965 |
2.0896 |
4.1388 |
4.2628 |
2.7210 |
3.2396 |
2.7210 |
3.2396 |
| C3 |
2.6182 |
1.4514 |
| 2.1700 |
1.5651 |
1.5651 |
1.1019 |
2.7063 |
3.1272 |
2.2069 |
2.2812 |
2.2069 |
2.2812 |
| C4 |
4.5680 |
3.4666 |
2.1700 |
|
1.5523 |
1.5523 |
2.6797 |
1.1005 |
1.0980 |
2.2118 |
2.2926 |
2.2118 |
2.2926 |
| C5 |
3.6320 |
2.5965 |
1.5651 |
1.5523 |
| 2.1735 |
2.2058 |
2.2088 |
2.2778 |
1.0993 |
1.0982 |
2.7006 |
3.1312 |
| C6 |
3.6320 |
2.5965 |
1.5651 |
1.5523 |
2.1735 |
| 2.2058 |
2.2088 |
2.2778 |
2.7006 |
3.1312 |
1.0993 |
1.0982 |
| H7 |
3.1661 |
2.0896 |
1.1019 |
2.6797 |
2.2058 |
2.2058 |
| 2.7833 |
3.7594 |
3.0852 |
2.4988 |
3.0852 |
2.4988 |
| H8 |
5.2944 |
4.1388 |
2.7063 |
1.1005 |
2.2088 |
2.2088 |
2.7833 |
| 1.7866 |
3.0963 |
2.5277 |
3.0963 |
2.5277 |
| H9 |
5.2747 |
4.2628 |
3.1272 |
1.0980 |
2.2778 |
2.2778 |
3.7594 |
1.7866 |
| 2.5184 |
2.9827 |
2.5184 |
2.9827 |
| H10 |
3.5190 |
2.7210 |
2.2069 |
2.2118 |
1.0993 |
2.7006 |
3.0852 |
3.0963 |
2.5184 |
| 1.7909 |
2.7997 |
3.7792 |
| H11 |
4.2171 |
3.2396 |
2.2812 |
2.2926 |
1.0982 |
3.1312 |
2.4988 |
2.5277 |
2.9827 |
1.7909 |
| 3.7792 |
3.9559 |
| H12 |
3.5190 |
2.7210 |
2.2069 |
2.2118 |
2.7006 |
1.0993 |
3.0852 |
3.0963 |
2.5184 |
2.7997 |
3.7792 |
| 1.7909 |
| H13 |
4.2171 |
3.2396 |
2.2812 |
2.2926 |
3.1312 |
1.0982 |
2.4988 |
2.5277 |
2.9827 |
3.7792 |
3.9559 |
1.7909 |
|
Maximum atom distance is 5.2944Å
between atoms N1 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
178.377 |
|
C2 |
C3 |
C5 |
118.759 |
|
C2 |
C3 |
C6 |
118.759 |
|
C3 |
C5 |
C4 |
88.226 |
|
C3 |
C6 |
C4 |
88.226 |
|
C5 |
C3 |
C6 |
87.954 |
|
C5 |
C4 |
C6 |
88.865 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
109.079 |
|
C3 |
C5 |
H10 |
110.628 |
|
C3 |
C5 |
H11 |
116.767 |
|
C3 |
C6 |
H12 |
110.628 |
|
C3 |
C6 |
H13 |
116.767 |
|
C4 |
C5 |
H10 |
111.916 |
|
C4 |
C5 |
H11 |
118.750 |
|
C4 |
C6 |
H12 |
111.916 |
|
C4 |
C6 |
H13 |
118.750 |
|
C5 |
C3 |
H7 |
110.394 |
|
C5 |
C4 |
H8 |
111.603 |
|
C5 |
C4 |
H9 |
117.478 |
|
C6 |
C3 |
H7 |
110.394 |
|
C6 |
C4 |
H8 |
111.603 |
|
C6 |
C4 |
H9 |
117.478 |
|
H8 |
C4 |
H9 |
108.710 |
|
H10 |
C5 |
H11 |
109.171 |
|
H12 |
C6 |
H13 |
109.171 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.