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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
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 |
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Maximum atom distance is 4.7512Å
between atoms H2 and H13.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.