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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 C5H11N (Cyclopentanamine)
1A' CS
1910171554
InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2 INChIKey=NISGSNTVMOOSJQ-UHFFFAOYSA-N
B1B95/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.1798 |
2.1355 |
0.0000 |
|
2.1394 |
0.0000 |
-0.1255 |
C2 |
0.4608 |
0.7090 |
0.0000 |
|
0.7673 |
0.0000 |
0.3554 |
H3 |
1.5411 |
0.4736 |
0.0000 |
|
0.6878 |
0.0000 |
1.4582 |
H4 |
0.6129 |
2.5685 |
0.8103 |
|
2.6296 |
0.8103 |
0.2417 |
H5 |
0.6129 |
2.5685 |
-0.8103 |
|
2.6296 |
-0.8103 |
0.2417 |
C6 |
-0.1826 |
-1.4850 |
0.7742 |
|
-1.4959 |
0.7742 |
0.0303 |
C7 |
-0.1826 |
-1.4850 |
-0.7742 |
|
-1.4959 |
-0.7742 |
0.0303 |
C8 |
-0.1826 |
-0.0069 |
-1.1822 |
|
-0.0328 |
-1.1822 |
-0.1797 |
C9 |
-0.1826 |
-0.0069 |
1.1822 |
|
-0.0328 |
1.1822 |
-0.1797 |
H10 |
-1.0400 |
-2.0184 |
-1.1899 |
|
-2.1457 |
-1.1899 |
-0.7427 |
H11 |
-1.0400 |
-2.0184 |
1.1899 |
|
-2.1457 |
1.1899 |
-0.7427 |
H12 |
0.7105 |
-1.9879 |
1.1548 |
|
-1.8668 |
1.1548 |
0.9858 |
H13 |
0.7105 |
-1.9879 |
-1.1548 |
|
-1.8668 |
-1.1548 |
0.9858 |
H14 |
-1.2043 |
0.3751 |
-1.2787 |
|
0.2001 |
-1.2787 |
-1.2453 |
H15 |
-1.2043 |
0.3751 |
1.2787 |
|
0.2001 |
1.2787 |
-1.2453 |
H16 |
0.3292 |
0.1762 |
-2.1315 |
|
0.2212 |
-2.1315 |
0.3009 |
H17 |
0.3292 |
0.1762 |
2.1315 |
|
0.2212 |
2.1315 |
0.3009 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
H3 |
H4 |
H5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
N1 |
|
1.4539 |
2.1482 |
1.0157 |
1.0157 |
3.7200 |
3.7200 |
2.4736 |
2.4736 |
4.4898 |
4.4898 |
4.3148 |
4.3148 |
2.5787 |
2.5787 |
2.8990 |
2.8990 |
C2 |
1.4539 |
|
1.1056 |
2.0341 |
2.0341 |
2.4139 |
2.4139 |
1.5245 |
1.5245 |
3.3327 |
3.3327 |
2.9443 |
2.9443 |
2.1258 |
2.1258 |
2.2010 |
2.2010 |
H3 |
2.1482 |
1.1056 |
| 2.4304 |
2.4304 |
2.7215 |
2.7215 |
2.1447 |
2.1447 |
3.7800 |
3.7800 |
2.8430 |
2.8430 |
3.0302 |
3.0302 |
2.4699 |
2.4699 |
H4 |
1.0157 |
2.0341 |
2.4304 |
| 1.6206 |
4.1310 |
4.4243 |
3.3520 |
2.7211 |
5.2700 |
4.8904 |
4.5705 |
4.9631 |
3.5323 |
2.8867 |
3.8023 |
2.7476 |
H5 |
1.0157 |
2.0341 |
2.4304 |
1.6206 |
| 4.4243 |
4.1310 |
2.7211 |
3.3520 |
4.8904 |
5.2700 |
4.9631 |
4.5705 |
2.8867 |
3.5323 |
2.7476 |
3.8023 |
C6 |
3.7200 |
2.4139 |
2.7215 |
4.1310 |
4.4243 |
|
1.5485 |
2.4520 |
1.5333 |
2.2085 |
1.0921 |
1.0933 |
2.1844 |
2.9526 |
2.1813 |
3.3859 |
2.2054 |
C7 |
3.7200 |
2.4139 |
2.7215 |
4.4243 |
4.1310 |
1.5485 |
|
1.5333 |
2.4520 |
1.0921 |
2.2085 |
2.1844 |
1.0933 |
2.1813 |
2.9526 |
2.2054 |
3.3859 |
C8 |
2.4736 |
1.5245 |
2.1447 |
3.3520 |
2.7211 |
2.4520 |
1.5333 |
| 2.3644 |
2.1866 |
3.2262 |
3.1911 |
2.1731 |
1.0950 |
2.6918 |
1.0939 |
3.3579 |
C9 |
2.4736 |
1.5245 |
2.1447 |
2.7211 |
3.3520 |
1.5333 |
2.4520 |
2.3644 |
| 3.2262 |
2.1866 |
2.1731 |
3.1911 |
2.6918 |
1.0950 |
3.3579 |
1.0939 |
H10 |
4.4898 |
3.3327 |
3.7800 |
5.2700 |
4.8904 |
2.2085 |
1.0921 |
2.1866 |
3.2262 |
| 2.3799 |
2.9262 |
1.7511 |
2.4007 |
3.4423 |
2.7528 |
4.2098 |
H11 |
4.4898 |
3.3327 |
3.7800 |
4.8904 |
5.2700 |
1.0921 |
2.2085 |
3.2262 |
2.1866 |
2.3799 |
| 1.7511 |
2.9262 |
3.4423 |
2.4007 |
4.2098 |
2.7528 |
H12 |
4.3148 |
2.9443 |
2.8430 |
4.5705 |
4.9631 |
1.0933 |
2.1844 |
3.1911 |
2.1731 |
2.9262 |
1.7511 |
| 2.3095 |
3.8951 |
3.0439 |
3.9532 |
2.4047 |
H13 |
4.3148 |
2.9443 |
2.8430 |
4.9631 |
4.5705 |
2.1844 |
1.0933 |
2.1731 |
3.1911 |
1.7511 |
2.9262 |
2.3095 |
| 3.0439 |
3.8951 |
2.4047 |
3.9532 |
H14 |
2.5787 |
2.1258 |
3.0302 |
3.5323 |
2.8867 |
2.9526 |
2.1813 |
1.0950 |
2.6918 |
2.4007 |
3.4423 |
3.8951 |
3.0439 |
| 2.5573 |
1.7659 |
3.7443 |
H15 |
2.5787 |
2.1258 |
3.0302 |
2.8867 |
3.5323 |
2.1813 |
2.9526 |
2.6918 |
1.0950 |
3.4423 |
2.4007 |
3.0439 |
3.8951 |
2.5573 |
| 3.7443 |
1.7659 |
H16 |
2.8990 |
2.2010 |
2.4699 |
3.8023 |
2.7476 |
3.3859 |
2.2054 |
1.0939 |
3.3579 |
2.7528 |
4.2098 |
3.9532 |
2.4047 |
1.7659 |
3.7443 |
| 4.2629 |
H17 |
2.8990 |
2.2010 |
2.4699 |
2.7476 |
3.8023 |
2.2054 |
3.3859 |
3.3579 |
1.0939 |
4.2098 |
2.7528 |
2.4047 |
3.9532 |
3.7443 |
1.7659 |
4.2629 |
|
Maximum atom distance is 5.2700Å
between atoms H4 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C8 |
112.283 |
|
N1 |
C2 |
C9 |
112.283 |
C2 |
C8 |
C7 |
104.261 |
|
C2 |
C9 |
C6 |
104.261 |
C6 |
C7 |
C8 |
105.430 |
|
C7 |
C6 |
C9 |
105.430 |
C8 |
C2 |
C9 |
101.697 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H3 |
113.434 |
|
C2 |
N1 |
H4 |
109.628 |
C2 |
N1 |
H5 |
109.628 |
|
C2 |
C8 |
H14 |
107.354 |
C2 |
C8 |
H16 |
113.382 |
|
C2 |
C9 |
H15 |
107.354 |
C2 |
C9 |
H17 |
113.382 |
|
H3 |
C2 |
C8 |
108.204 |
H3 |
C2 |
C9 |
108.204 |
|
H4 |
N1 |
H5 |
105.834 |
C6 |
C7 |
H10 |
112.374 |
|
C6 |
C7 |
H13 |
110.370 |
C6 |
C9 |
H15 |
111.082 |
|
C6 |
C9 |
H17 |
113.097 |
C7 |
C6 |
H11 |
112.374 |
|
C7 |
C6 |
H12 |
110.370 |
C7 |
C8 |
H14 |
111.082 |
|
C7 |
C8 |
H16 |
113.097 |
C8 |
C7 |
H10 |
111.687 |
|
C8 |
C7 |
H13 |
110.537 |
C9 |
C6 |
H11 |
111.687 |
|
C9 |
C6 |
H12 |
110.537 |
H10 |
C7 |
H13 |
106.512 |
|
H11 |
C6 |
H12 |
106.512 |
H14 |
C8 |
H16 |
107.559 |
|
H15 |
C9 |
H17 |
107.559 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.