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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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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 |
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Maximum atom distance is 4.7120Å
between atoms H2 and H13.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.