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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
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 |
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Maximum atom distance is 4.6638Å
between atoms H2 and H13.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.