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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.6508 |
2.1057 |
0.0000 |
|
-0.9010 |
1.3832 |
2.1057 |
| C2 |
0.7472 |
1.3549 |
0.0000 |
|
-0.4078 |
0.6261 |
1.3549 |
| C3 |
-0.3396 |
0.3945 |
0.0000 |
|
0.1853 |
-0.2845 |
0.3945 |
| C4 |
-0.9278 |
-1.6680 |
0.0000 |
|
0.5064 |
-0.7775 |
-1.6680 |
| C5 |
-0.3396 |
-0.7260 |
1.0754 |
|
1.0864 |
0.3024 |
-0.7260 |
| C6 |
-0.3396 |
-0.7260 |
-1.0754 |
|
-0.7157 |
-0.8715 |
-0.7260 |
| H7 |
-1.2974 |
0.9188 |
0.0000 |
|
0.7081 |
-1.0872 |
0.9188 |
| H8 |
-2.0182 |
-1.6294 |
0.0000 |
|
1.1015 |
-1.6911 |
-1.6294 |
| H9 |
-0.6059 |
-2.7079 |
0.0000 |
|
0.3307 |
-0.5077 |
-2.7079 |
| H10 |
0.6849 |
-1.0040 |
1.3263 |
|
0.7375 |
1.2977 |
-1.0040 |
| H11 |
-0.9035 |
-0.5451 |
1.9892 |
|
2.1599 |
0.3286 |
-0.5451 |
| H12 |
0.6849 |
-1.0040 |
-1.3263 |
|
-1.4851 |
-0.1500 |
-1.0040 |
| H13 |
-0.9035 |
-0.5451 |
-1.9892 |
|
-1.1737 |
-1.8427 |
-0.5451 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.1748 |
2.6248 |
4.5706 |
3.6244 |
3.6244 |
3.1782 |
5.2357 |
5.3163 |
3.5160 |
4.1842 |
3.5160 |
4.1842 |
| C2 |
1.1748 |
|
1.4503 |
3.4560 |
2.5822 |
2.5822 |
2.0906 |
4.0686 |
4.2823 |
2.7070 |
3.2081 |
2.7070 |
3.2081 |
| C3 |
2.6248 |
1.4503 |
| 2.1448 |
1.5530 |
1.5530 |
1.0920 |
2.6295 |
3.1139 |
2.1828 |
2.2711 |
2.1828 |
2.2711 |
| C4 |
4.5706 |
3.4560 |
2.1448 |
|
1.5459 |
1.5459 |
2.6131 |
1.0911 |
1.0886 |
2.1911 |
2.2844 |
2.1911 |
2.2844 |
| C5 |
3.6244 |
2.5822 |
1.5530 |
1.5459 |
| 2.1507 |
2.1861 |
2.1887 |
2.2706 |
1.0908 |
1.0889 |
2.6258 |
3.1212 |
| C6 |
3.6244 |
2.5822 |
1.5530 |
1.5459 |
2.1507 |
| 2.1861 |
2.1887 |
2.2706 |
2.6258 |
3.1212 |
1.0908 |
1.0889 |
| H7 |
3.1782 |
2.0906 |
1.0920 |
2.6131 |
2.1861 |
2.1861 |
| 2.6482 |
3.6921 |
3.0636 |
2.5010 |
3.0636 |
2.5010 |
| H8 |
5.2357 |
4.0686 |
2.6295 |
1.0911 |
2.1887 |
2.1887 |
2.6482 |
| 1.7771 |
3.0752 |
2.5249 |
3.0752 |
2.5249 |
| H9 |
5.3163 |
4.2823 |
3.1139 |
1.0886 |
2.2706 |
2.2706 |
3.6921 |
1.7771 |
| 2.5156 |
2.9535 |
2.5156 |
2.9535 |
| H10 |
3.5160 |
2.7070 |
2.1828 |
2.1911 |
1.0908 |
2.6258 |
3.0636 |
3.0752 |
2.5156 |
| 1.7813 |
2.6526 |
3.7049 |
| H11 |
4.1842 |
3.2081 |
2.2711 |
2.2844 |
1.0889 |
3.1212 |
2.5010 |
2.5249 |
2.9535 |
1.7813 |
| 3.7049 |
3.9784 |
| H12 |
3.5160 |
2.7070 |
2.1828 |
2.1911 |
2.6258 |
1.0908 |
3.0636 |
3.0752 |
2.5156 |
2.6526 |
3.7049 |
| 1.7813 |
| H13 |
4.1842 |
3.2081 |
2.2711 |
2.2844 |
3.1212 |
1.0889 |
2.5010 |
2.5249 |
2.9535 |
3.7049 |
3.9784 |
1.7813 |
|
Maximum atom distance is 5.3163Å
between atoms N1 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
178.252 |
|
C2 |
C3 |
C5 |
118.541 |
|
C2 |
C3 |
C6 |
118.541 |
|
C3 |
C5 |
C4 |
87.593 |
|
C3 |
C6 |
C4 |
87.593 |
|
C5 |
C3 |
C6 |
87.645 |
|
C5 |
C4 |
C6 |
88.151 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
109.838 |
|
C3 |
C5 |
H10 |
110.072 |
|
C3 |
C5 |
H11 |
117.466 |
|
C3 |
C6 |
H12 |
110.072 |
|
C3 |
C6 |
H13 |
117.466 |
|
C4 |
C5 |
H10 |
111.228 |
|
C4 |
C5 |
H11 |
119.202 |
|
C4 |
C6 |
H12 |
111.228 |
|
C4 |
C6 |
H13 |
119.202 |
|
C5 |
C3 |
H7 |
110.267 |
|
C5 |
C4 |
H8 |
111.021 |
|
C5 |
C4 |
H9 |
118.006 |
|
C6 |
C3 |
H7 |
110.267 |
|
C6 |
C4 |
H8 |
111.021 |
|
C6 |
C4 |
H9 |
118.006 |
|
H8 |
C4 |
H9 |
109.234 |
|
H10 |
C5 |
H11 |
109.614 |
|
H12 |
C6 |
H13 |
109.614 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.