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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

MP2/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.4721 0.7990 0.0000   1.1210 0.9542 0.7990
H2 -1.8843 1.1985 0.8409   1.9800 0.5810 1.1985
H3 -1.8843 1.1985 -0.8409   0.8898 1.8617 1.1985
C4 0.5384 -0.1908 -1.0912   -1.1173 0.4819 -0.1908
H5 -0.0876 -0.3292 -1.9815   -1.2176 1.5657 -0.3292
H6 1.5596 0.0757 -1.3990   -2.0944 0.0544 0.0757
C7 0.5384 -0.1908 1.0912   0.2973 -1.1799 -0.1908
H8 -0.0876 -0.3292 1.9815   1.3511 -1.4520 -0.3292
H9 1.5596 0.0757 1.3990   -0.2808 -2.0762 0.0757
C10 0.0036 0.8021 0.0000   -0.0028 -0.0023 0.8021
H11 0.4524 1.8117 0.0000   -0.3445 -0.2932 1.8117
C12 0.5384 -1.3201 0.0000   -0.4100 -0.3490 -1.3201
H13 1.3742 -2.0304 0.0000   -1.0465 -0.8908 -2.0304
H14 -0.4105 -1.8668 0.0000   0.3126 0.2660 -1.8668
Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14
N1 1.0182 1.0182 2.4926 2.6675 3.4164 2.4926 2.6675 3.4164 1.4757 2.1747 2.9212 4.0134 2.8694
H2 1.0182 1.6818 3.3960 3.6780 4.2589 2.8041 2.6197 3.6651 2.1044 2.5580 3.5945 4.6638 3.5036
H3 1.0182 1.6818 2.8041 2.6197 3.6651 3.3960 3.6780 4.2589 2.1044 2.5580 3.5945 4.6638 3.5036
C4 2.4926 3.3960 2.8041 1.0971 1.0993 2.1824 3.1388 2.7046 1.5693 2.2822 1.5704 2.2964 2.2136
H5 2.6675 3.6780 2.6197 1.0971 1.7935 3.1388 3.9629 3.7821 2.2835 2.9667 2.3022 2.9929 2.5288
H6 3.4164 4.2589 3.6651 1.0993 1.7935 2.7046 3.7821 2.7980 2.2149 2.4893 2.2245 2.5352 3.1002
C7 2.4926 2.8041 3.3960 2.1824 3.1388 2.7046 1.0971 1.0993 1.5693 2.2822 1.5704 2.2964 2.2136
H8 2.6675 2.6197 3.6780 3.1388 3.9629 3.7821 1.0971 1.7935 2.2835 2.9667 2.3022 2.9929 2.5288
H9 3.4164 3.6651 4.2589 2.7046 3.7821 2.7980 1.0993 1.7935 2.2149 2.4893 2.2245 2.5352 3.1002
C10 1.4757 2.1044 2.1044 1.5693 2.2835 2.2149 1.5693 2.2835 2.2149 1.1048 2.1886 3.1467 2.7008
H11 2.1747 2.5580 2.5580 2.2822 2.9667 2.4893 2.2822 2.9667 2.4893 1.1048 3.1330 3.9512 3.7783
C12 2.9212 3.5945 3.5945 1.5704 2.3022 2.2245 1.5704 2.3022 2.2245 2.1886 3.1330 1.0968 1.0951
H13 4.0134 4.6638 4.6638 2.2964 2.9929 2.5352 2.2964 2.9929 2.5352 3.1467 3.9512 1.0968 1.7922
H14 2.8694 3.5036 3.5036 2.2136 2.5288 3.1002 2.2136 2.5288 3.1002 2.7008 3.7783 1.0951 1.7922
Maximum atom distance is 4.6638Å 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 109.845 N1 C10 C7 109.845
C4 C10 C7 88.108 C4 C12 C7 88.032
C10 C4 C12 88.388 C10 C7 C12 88.388
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C10 H11 114.085 H2 N1 H3 111.364
H2 N1 C10 113.831 H3 N1 C10 113.831
C4 C10 H11 116.089 C4 C12 H13 117.755
C4 C12 H14 111.038 H5 C4 H6 109.478
H5 C4 C10 116.715 H5 C4 C12 118.239
H6 C4 C10 110.968 H6 C4 C12 111.648
C7 C10 H11 116.089 C7 C12 H13 117.755
C7 C12 H14 111.038 H8 C7 H9 109.478
H8 C7 C10 116.715 H8 C7 C12 118.239
H9 C7 C10 110.968 H9 C7 C12 111.648
H13 C12 H14 109.695

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