return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H9N (Cyclobutylamine) 1A' CS

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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.3558 0.9845 0.0000   0.9782 0.9387 0.9845
H2 -1.5909 1.5864 0.7869   0.6030 1.6693 1.5864
H3 -1.5909 1.5864 -0.7869   1.6927 0.5337 1.5864
C4 0.4589 -0.2674 -1.0910   0.4242 -1.1049 -0.2674
H5 -0.3041 -0.3609 -1.8646   1.5104 -1.1347 -0.3609
H6 1.4551 -0.0977 -1.4988   -0.0121 -2.0889 -0.0977
C7 0.4589 -0.2674 1.0910   -1.0865 0.4694 -0.2674
H8 -0.3041 -0.3609 1.8646   -1.0716 1.5559 -0.3609
H9 1.4551 -0.0977 1.4988   -2.0876 0.0739 -0.0977
C10 0.0932 0.7609 0.0000   -0.0672 -0.0645 0.7609
H11 0.6853 1.6887 0.0000   -0.4945 -0.4745 1.6887
C12 0.4589 -1.3724 0.0000   -0.3311 -0.3178 -1.3724
H13 1.3362 -2.0214 0.0000   -0.9641 -0.9252 -2.0214
H14 -0.4709 -1.9365 0.0000   0.3398 0.3261 -1.9365
Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14
N1 1.0182 1.0182 2.4598 2.5284 3.3643 2.4598 2.5284 3.3643 1.4661 2.1592 2.9746 4.0351 3.0521
H2 1.0182 1.5738 3.3414 3.5324 4.1640 2.7804 2.5708 3.5526 2.0339 2.4106 3.6845 4.7120 3.7795
H3 1.0182 1.5738 2.7804 2.5708 3.5526 3.3414 3.5324 4.1640 2.0339 2.4106 3.6845 4.7120 3.7795
C4 2.4598 3.3414 2.7804 1.0906 1.0897 2.1819 3.0539 2.7799 1.5432 2.2512 1.5528 2.2442 2.2002
H5 2.5284 3.5324 2.5708 1.0906 1.8160 3.0539 3.7291 3.8048 2.2120 2.9422 2.2543 2.9874 2.4468
H6 3.3643 4.1640 3.5526 1.0897 1.8160 2.7799 3.8048 2.9976 2.1997 2.4557 2.2053 2.4416 3.0557
C7 2.4598 2.7804 3.3414 2.1819 3.0539 2.7799 1.0906 1.0897 1.5432 2.2512 1.5528 2.2442 2.2002
H8 2.5284 2.5708 3.5324 3.0539 3.7291 3.8048 1.0906 1.8160 2.2120 2.9422 2.2543 2.9874 2.4468
H9 3.3643 3.5526 4.1640 2.7799 3.8048 2.9976 1.0897 1.8160 2.1997 2.4557 2.2053 2.4416 3.0557
C10 1.4661 2.0339 2.0339 1.5432 2.2120 2.1997 1.5432 2.2120 2.1997 1.1007 2.1644 3.0474 2.7558
H11 2.1592 2.4106 2.4106 2.2512 2.9422 2.4557 2.2512 2.9422 2.4557 1.1007 3.0694 3.7668 3.8052
C12 2.9746 3.6845 3.6845 1.5528 2.2543 2.2053 1.5528 2.2543 2.2053 2.1644 3.0694 1.0913 1.0876
H13 4.0351 4.7120 4.7120 2.2442 2.9874 2.4416 2.2442 2.9874 2.4416 3.0474 3.7668 1.0913 1.8091
H14 3.0521 3.7795 3.7795 2.2002 2.4468 3.0557 2.2002 2.4468 3.0557 2.7558 3.8052 1.0876 1.8091
Maximum atom distance is 4.7120Å 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 109.625 N1 C10 C7 109.625
C4 C10 C7 89.974 C4 C12 C7 89.271
C10 C4 C12 88.710 C10 C7 C12 88.710
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C10 H11 113.779 H2 N1 H3 101.215
H2 N1 C10 108.561 H3 N1 C10 108.561
C4 C10 H11 115.733 C4 C12 H13 115.040
C4 C12 H14 111.661 H5 C4 H6 112.798
H5 C4 C10 113.124 H5 C4 C12 115.936
H6 C4 C10 112.178 H6 C4 C12 111.948
C7 C10 H11 115.733 C7 C12 H13 115.040
C7 C12 H14 111.661 H8 C7 H9 112.798
H8 C7 C10 113.124 H8 C7 C12 115.936
H9 C7 C10 112.178 H9 C7 C12 111.948
H13 C12 H14 112.256

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