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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.
picture of Cyclobutanecarbonitrile
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.