|
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 C5H11N (Cyclopentanamine)
1A' CS
1910171554
InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2 INChIKey=NISGSNTVMOOSJQ-UHFFFAOYSA-N
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.1400 |
2.1559 |
0.0000 |
|
-0.0184 |
0.1388 |
2.1559 |
| C2 |
0.4573 |
0.7231 |
0.0000 |
|
-0.0603 |
0.4533 |
0.7231 |
| H3 |
1.5527 |
0.5096 |
0.0000 |
|
-0.2046 |
1.5391 |
0.5096 |
| H4 |
0.5831 |
2.5957 |
0.8131 |
|
0.7292 |
0.6851 |
2.5957 |
| H5 |
0.5831 |
2.5957 |
-0.8131 |
|
-0.8828 |
0.4709 |
2.5957 |
| C6 |
-0.1721 |
-1.4993 |
0.7809 |
|
0.7968 |
-0.0677 |
-1.4993 |
| C7 |
-0.1721 |
-1.4993 |
-0.7809 |
|
-0.7514 |
-0.2735 |
-1.4993 |
| C8 |
-0.1721 |
-0.0108 |
-1.1958 |
|
-1.1627 |
-0.3282 |
-0.0108 |
| C9 |
-0.1721 |
-0.0108 |
1.1958 |
|
1.2081 |
-0.0131 |
-0.0108 |
| H10 |
-1.0365 |
-2.0378 |
-1.1998 |
|
-1.0528 |
-1.1855 |
-2.0378 |
| H11 |
-1.0365 |
-2.0378 |
1.1998 |
|
1.3259 |
-0.8694 |
-2.0378 |
| H12 |
0.7269 |
-2.0097 |
1.1641 |
|
1.0581 |
0.8739 |
-2.0097 |
| H13 |
0.7269 |
-2.0097 |
-1.1641 |
|
-1.2497 |
0.5672 |
-2.0097 |
| H14 |
-1.2025 |
0.3700 |
-1.3130 |
|
-1.1431 |
-1.3650 |
0.3700 |
| H15 |
-1.2025 |
0.3700 |
1.3130 |
|
1.4599 |
-1.0191 |
0.3700 |
| H16 |
0.3563 |
0.1728 |
-2.1461 |
|
-2.1744 |
0.0704 |
0.1728 |
| H17 |
0.3563 |
0.1728 |
2.1461 |
|
2.0805 |
0.6359 |
0.1728 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
H3 |
H4 |
H5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| N1 |
|
1.4675 |
2.1693 |
1.0251 |
1.0251 |
3.7507 |
3.7507 |
2.4943 |
2.4943 |
4.5178 |
4.5178 |
4.3647 |
4.3647 |
2.5914 |
2.5914 |
2.9301 |
2.9301 |
| C2 |
1.4675 |
|
1.1160 |
2.0454 |
2.0454 |
2.4382 |
2.4382 |
1.5378 |
1.5378 |
3.3606 |
3.3606 |
2.9825 |
2.9825 |
2.1456 |
2.1456 |
2.2179 |
2.2179 |
| H3 |
2.1693 |
1.1160 |
| 2.4399 |
2.4399 |
2.7605 |
2.7605 |
2.1623 |
2.1623 |
3.8252 |
3.8252 |
2.8954 |
2.8954 |
3.0552 |
3.0552 |
2.4801 |
2.4801 |
| H4 |
1.0251 |
2.0454 |
2.4399 |
| 1.6261 |
4.1642 |
4.4587 |
3.3763 |
2.7405 |
5.3051 |
4.9236 |
4.6209 |
5.0139 |
3.5583 |
2.8969 |
3.8313 |
2.7747 |
| H5 |
1.0251 |
2.0454 |
2.4399 |
1.6261 |
| 4.4587 |
4.1642 |
2.7405 |
3.3763 |
4.9236 |
5.3051 |
5.0139 |
4.6209 |
2.8969 |
3.5583 |
2.7747 |
3.8313 |
| C6 |
3.7507 |
2.4382 |
2.7605 |
4.1642 |
4.4587 |
|
1.5618 |
2.4745 |
1.5453 |
2.2272 |
1.1011 |
1.1025 |
2.2026 |
2.9901 |
2.1998 |
3.4121 |
2.2224 |
| C7 |
3.7507 |
2.4382 |
2.7605 |
4.4587 |
4.1642 |
1.5618 |
|
1.5453 |
2.4745 |
1.1011 |
2.2272 |
2.2026 |
1.1025 |
2.1998 |
2.9901 |
2.2224 |
3.4121 |
| C8 |
2.4943 |
1.5378 |
2.1623 |
3.3763 |
2.7405 |
2.4745 |
1.5453 |
| 2.3916 |
2.2036 |
3.2550 |
3.2207 |
2.1920 |
1.1048 |
2.7387 |
1.1027 |
3.3884 |
| C9 |
2.4943 |
1.5378 |
2.1623 |
2.7405 |
3.3763 |
1.5453 |
2.4745 |
2.3916 |
| 3.2550 |
2.2036 |
2.1920 |
3.2207 |
2.7387 |
1.1048 |
3.3884 |
1.1027 |
| H10 |
4.5178 |
3.3606 |
3.8252 |
5.3051 |
4.9236 |
2.2272 |
1.1011 |
2.2036 |
3.2550 |
| 2.3995 |
2.9492 |
1.7639 |
2.4162 |
3.4841 |
2.7788 |
4.2452 |
| H11 |
4.5178 |
3.3606 |
3.8252 |
4.9236 |
5.3051 |
1.1011 |
2.2272 |
3.2550 |
2.2036 |
2.3995 |
| 1.7639 |
2.9492 |
3.4841 |
2.4162 |
4.2452 |
2.7788 |
| H12 |
4.3647 |
2.9825 |
2.8954 |
4.6209 |
5.0139 |
1.1025 |
2.2026 |
3.2207 |
2.1920 |
2.9492 |
1.7639 |
| 2.3281 |
3.9397 |
3.0672 |
3.9822 |
2.4218 |
| H13 |
4.3647 |
2.9825 |
2.8954 |
5.0139 |
4.6209 |
2.2026 |
1.1025 |
2.1920 |
3.2207 |
1.7639 |
2.9492 |
2.3281 |
| 3.0672 |
3.9397 |
2.4218 |
3.9822 |
| H14 |
2.5914 |
2.1456 |
3.0552 |
3.5583 |
2.8969 |
2.9901 |
2.1998 |
1.1048 |
2.7387 |
2.4162 |
3.4841 |
3.9397 |
3.0672 |
| 2.6259 |
1.7785 |
3.7992 |
| H15 |
2.5914 |
2.1456 |
3.0552 |
2.8969 |
3.5583 |
2.1998 |
2.9901 |
2.7387 |
1.1048 |
3.4841 |
2.4162 |
3.0672 |
3.9397 |
2.6259 |
| 3.7992 |
1.7785 |
| H16 |
2.9301 |
2.2179 |
2.4801 |
3.8313 |
2.7747 |
3.4121 |
2.2224 |
1.1027 |
3.3884 |
2.7788 |
4.2452 |
3.9822 |
2.4218 |
1.7785 |
3.7992 |
| 4.2923 |
| H17 |
2.9301 |
2.2179 |
2.4801 |
2.7747 |
3.8313 |
2.2224 |
3.4121 |
3.3884 |
1.1027 |
4.2452 |
2.7788 |
2.4218 |
3.9822 |
3.7992 |
1.7785 |
4.2923 |
|
Maximum atom distance is 5.3051Å
between atoms H4 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C8 |
112.174 |
|
N1 |
C2 |
C9 |
112.174 |
|
C2 |
C8 |
C7 |
104.531 |
|
C2 |
C9 |
C6 |
104.531 |
|
C6 |
C7 |
C8 |
105.575 |
|
C7 |
C6 |
C9 |
105.575 |
|
C8 |
C2 |
C9 |
102.088 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H3 |
113.519 |
|
C2 |
N1 |
H4 |
108.991 |
|
C2 |
N1 |
H5 |
108.991 |
|
C2 |
C8 |
H14 |
107.441 |
|
C2 |
C8 |
H16 |
113.241 |
|
C2 |
C9 |
H15 |
107.441 |
|
C2 |
C9 |
H17 |
113.241 |
|
H3 |
C2 |
C8 |
108.087 |
|
H3 |
C2 |
C9 |
108.087 |
|
H4 |
N1 |
H5 |
104.962 |
|
C6 |
C7 |
H10 |
112.358 |
|
C6 |
C7 |
H13 |
110.336 |
|
C6 |
C9 |
H15 |
111.132 |
|
C6 |
C9 |
H17 |
113.062 |
|
C7 |
C6 |
H11 |
112.358 |
|
C7 |
C6 |
H12 |
110.336 |
|
C7 |
C8 |
H14 |
111.132 |
|
C7 |
C8 |
H16 |
113.062 |
|
C8 |
C7 |
H10 |
111.651 |
|
C8 |
C7 |
H13 |
110.646 |
|
C9 |
C6 |
H11 |
111.651 |
|
C9 |
C6 |
H12 |
110.646 |
|
H10 |
C7 |
H13 |
106.351 |
|
H11 |
C6 |
H12 |
106.351 |
|
H14 |
C8 |
H16 |
107.347 |
|
H15 |
C9 |
H17 |
107.347 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.