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Geometry for C4H9N (Cyclobutylamine) 1A' CS

1910171554
InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2 INChIKey=KZZKOVLJUKWSKX-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.3799 1.0152 0.0000   0.9136 1.0342 1.0152
H2 -1.7373 1.4542 0.8458   1.7840 0.7421 1.4542
H3 -1.7373 1.4542 -0.8458   0.5163 1.8620 1.4542
C4 0.4803 -0.2637 -1.0961   -1.1394 0.3657 -0.2637
H5 -0.2255 -0.3830 -1.9248   -1.2933 1.4433 -0.3830
H6 1.4822 -0.0696 -1.4980   -2.1040 -0.1191 -0.0696
C7 0.4803 -0.2637 1.0961   0.5035 -1.0856 -0.2637
H8 -0.2255 -0.3830 1.9248   1.5918 -1.1053 -0.3830
H9 1.4822 -0.0696 1.4980   0.1414 -2.1026 -0.0696
C10 0.0720 0.7793 0.0000   -0.0477 -0.0540 0.7793
H11 0.6672 1.7091 0.0000   -0.4417 -0.5000 1.7091
C12 0.4803 -1.3832 0.0000   -0.3180 -0.3599 -1.3832
H13 1.3286 -2.0756 0.0000   -0.8796 -0.9957 -2.0756
H14 -0.4524 -1.9549 0.0000   0.2995 0.3391 -1.9549
Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14
N1 1.0177 1.0177 2.5094 2.6443 3.4077 2.5094 2.6443 3.4077 1.4710 2.1615 3.0352 4.1096 3.1116
H2 1.0177 1.6915 3.4117 3.6520 4.2638 2.8163 2.6125 3.6211 2.1082 2.5616 3.6992 4.7512 3.7401
H3 1.0177 1.6915 2.8163 2.6125 3.6211 3.4117 3.6520 4.2638 2.1082 2.5616 3.6992 4.7512 3.7401
C4 2.5094 3.4117 2.8163 1.0950 1.0968 2.1922 3.1045 2.7876 1.5671 2.2646 1.5668 2.2813 2.2207
H5 2.6443 3.6520 2.6125 1.0950 1.7879 3.1045 3.8496 3.8379 2.2681 2.9797 2.2811 2.9975 2.4955
H6 3.4077 4.2638 3.6211 1.0968 1.7879 2.7876 3.8379 2.9960 2.2256 2.4642 2.2301 2.5083 3.0888
C7 2.5094 2.8163 3.4117 2.1922 3.1045 2.7876 1.0950 1.0968 1.5671 2.2646 1.5668 2.2813 2.2207
H8 2.6443 2.6125 3.6520 3.1045 3.8496 3.8379 1.0950 1.7879 2.2681 2.9797 2.2811 2.9975 2.4955
H9 3.4077 3.6211 4.2638 2.7876 3.8379 2.9960 1.0968 1.7879 2.2256 2.4642 2.2301 2.5083 3.0888
C10 1.4710 2.1082 2.1082 1.5671 2.2681 2.2256 1.5671 2.2681 2.2256 1.1040 2.2007 3.1192 2.7841
H11 2.1615 2.5616 2.5616 2.2646 2.9797 2.4642 2.2646 2.9797 2.4642 1.1040 3.0980 3.8421 3.8313
C12 3.0352 3.6992 3.6992 1.5668 2.2811 2.2301 1.5668 2.2811 2.2301 2.2007 3.0980 1.0950 1.0940
H13 4.1096 4.7512 4.7512 2.2813 2.9975 2.5083 2.2813 2.9975 2.5083 3.1192 3.8421 1.0950 1.7850
H14 3.1116 3.7401 3.7401 2.2207 2.4955 3.0888 2.2207 2.4955 3.0888 2.7841 3.8313 1.0940 1.7850
Maximum atom distance is 4.7512Å between atoms H2 and H13.
picture of Cyclobutylamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C10 C4 111.338 N1 C10 C7 111.338
C4 C10 C7 88.764 C4 C12 C7 88.788
C10 C4 C12 89.211 C10 C7 C12 89.211
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C10 H11 113.393 H2 N1 H3 112.408
H2 N1 C10 114.571 H3 N1 C10 114.571
C4 C10 H11 114.841 C4 C12 H13 116.862
C4 C12 H14 111.928 H5 C4 H6 109.312
H5 C4 C10 115.719 H5 C4 C12 116.845
H6 C4 C10 112.118 H6 C4 C12 112.504
C7 C10 H11 114.841 C7 C12 H13 116.862
C7 C12 H14 111.928 H8 C7 H9 109.312
H8 C7 C10 115.719 H8 C7 C12 116.845
H9 C7 C10 112.118 H9 C7 C12 112.504
H13 C12 H14 109.268

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.