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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 (Pyrrolidine)
1A' CS
1910171554
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 INChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5099 |
-1.1012 |
0.0000 |
|
0.0858 |
0.5027 |
-1.1012 |
| H2 |
0.3895 |
-2.0919 |
0.0000 |
|
0.0655 |
0.3840 |
-2.0919 |
| C3 |
-0.0975 |
-0.4665 |
1.1564 |
|
1.1235 |
-0.2907 |
-0.4665 |
| C4 |
-0.0975 |
-0.4665 |
-1.1564 |
|
-1.1563 |
0.0984 |
-0.4665 |
| C5 |
-0.0975 |
1.0214 |
0.7748 |
|
0.7473 |
-0.2265 |
1.0214 |
| C6 |
-0.0975 |
1.0214 |
-0.7748 |
|
-0.7802 |
0.0342 |
1.0214 |
| H7 |
-1.1230 |
-0.8069 |
1.3272 |
|
1.1193 |
-1.3303 |
-0.8069 |
| H8 |
-1.1230 |
-0.8069 |
-1.3272 |
|
-1.4972 |
-0.8837 |
-0.8069 |
| H9 |
0.4713 |
-0.6715 |
2.0569 |
|
2.1069 |
0.1185 |
-0.6715 |
| H10 |
0.4713 |
-0.6715 |
-2.0569 |
|
-1.9483 |
0.8106 |
-0.6715 |
| H11 |
0.7945 |
1.5069 |
1.1531 |
|
1.2704 |
0.5891 |
1.5069 |
| H12 |
0.7945 |
1.5069 |
-1.1531 |
|
-1.0030 |
0.9772 |
1.5069 |
| H13 |
-0.9522 |
1.5421 |
1.1913 |
|
1.0141 |
-1.1391 |
1.5421 |
| H14 |
-0.9522 |
1.5421 |
-1.1913 |
|
-1.3345 |
-0.7382 |
1.5421 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
0.9980 |
1.4523 |
1.4523 |
2.3399 |
2.3399 |
2.1247 |
2.1247 |
2.1017 |
2.1017 |
2.8658 |
2.8658 |
3.2472 |
3.2472 |
| H2 |
0.9980 |
| 2.0534 |
2.0534 |
3.2451 |
3.2451 |
2.3875 |
2.3875 |
2.5011 |
2.5011 |
3.8006 |
3.8006 |
4.0528 |
4.0528 |
| C3 |
1.4523 |
2.0534 |
| 2.3128 |
1.5361 |
2.4379 |
1.0939 |
2.7084 |
1.0847 |
3.2697 |
2.1656 |
3.1660 |
2.1831 |
3.2057 |
| C4 |
1.4523 |
2.0534 |
2.3128 |
| 2.4379 |
1.5361 |
2.7084 |
1.0939 |
3.2697 |
1.0847 |
3.1660 |
2.1656 |
3.2057 |
2.1831 |
| C5 |
2.3399 |
3.2451 |
1.5361 |
2.4379 |
|
1.5496 |
2.1678 |
2.9686 |
2.1985 |
3.3479 |
1.0837 |
2.1790 |
1.0840 |
2.2062 |
| C6 |
2.3399 |
3.2451 |
2.4379 |
1.5361 |
1.5496 |
| 2.9686 |
2.1678 |
3.3479 |
2.1985 |
2.1790 |
1.0837 |
2.2062 |
1.0840 |
| H7 |
2.1247 |
2.3875 |
1.0939 |
2.7084 |
2.1678 |
2.9686 |
| 2.6543 |
1.7585 |
3.7433 |
3.0100 |
3.8964 |
2.3591 |
3.4481 |
| H8 |
2.1247 |
2.3875 |
2.7084 |
1.0939 |
2.9686 |
2.1678 |
2.6543 |
| 3.7433 |
1.7585 |
3.8964 |
3.0100 |
3.4481 |
2.3591 |
| H9 |
2.1017 |
2.5011 |
1.0847 |
3.2697 |
2.1985 |
3.3479 |
1.7585 |
3.7433 |
| 4.1139 |
2.3804 |
3.8928 |
2.7705 |
4.1806 |
| H10 |
2.1017 |
2.5011 |
3.2697 |
1.0847 |
3.3479 |
2.1985 |
3.7433 |
1.7585 |
4.1139 |
| 3.8928 |
2.3804 |
4.1806 |
2.7705 |
| H11 |
2.8658 |
3.8006 |
2.1656 |
3.1660 |
1.0837 |
2.1790 |
3.0100 |
3.8964 |
2.3804 |
3.8928 |
| 2.3063 |
1.7474 |
2.9238 |
| H12 |
2.8658 |
3.8006 |
3.1660 |
2.1656 |
2.1790 |
1.0837 |
3.8964 |
3.0100 |
3.8928 |
2.3804 |
2.3063 |
| 2.9238 |
1.7474 |
| H13 |
3.2472 |
4.0528 |
2.1831 |
3.2057 |
1.0840 |
2.2062 |
2.3591 |
3.4481 |
2.7705 |
4.1806 |
1.7474 |
2.9238 |
| 2.3826 |
| H14 |
3.2472 |
4.0528 |
3.2057 |
2.1831 |
2.2062 |
1.0840 |
3.4481 |
2.3591 |
4.1806 |
2.7705 |
2.9238 |
1.7474 |
2.3826 |
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Maximum atom distance is 4.1806Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
103.036 |
|
N1 |
C4 |
C6 |
103.036 |
|
C3 |
N1 |
C4 |
105.548 |
|
C3 |
C5 |
C6 |
104.384 |
|
C4 |
C6 |
C5 |
104.384 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.357 |
|
N1 |
C3 |
H9 |
111.049 |
|
N1 |
C4 |
H8 |
112.357 |
|
N1 |
C4 |
H10 |
111.049 |
|
H2 |
N1 |
C3 |
112.546 |
|
H2 |
N1 |
C4 |
112.546 |
|
C3 |
C5 |
H11 |
110.314 |
|
C3 |
C5 |
H13 |
111.703 |
|
C4 |
C6 |
H12 |
110.314 |
|
C4 |
C6 |
H14 |
111.703 |
|
C5 |
C3 |
H7 |
109.891 |
|
C5 |
C3 |
H9 |
112.913 |
|
C5 |
C6 |
H12 |
110.434 |
|
C5 |
C6 |
H14 |
112.597 |
|
C6 |
C4 |
H8 |
109.891 |
|
C6 |
C4 |
H10 |
112.913 |
|
C6 |
C5 |
H11 |
110.434 |
|
C6 |
C5 |
H13 |
112.597 |
|
H7 |
C3 |
H9 |
107.646 |
|
H8 |
C4 |
H10 |
107.646 |
|
H11 |
C5 |
H13 |
107.437 |
|
H12 |
C6 |
H14 |
107.437 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.