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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
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5510 |
-1.0921 |
0.0000 |
|
0.0986 |
0.5421 |
-1.0921 |
| H2 |
0.4282 |
-2.1135 |
0.0000 |
|
0.0766 |
0.4213 |
-2.1135 |
| C3 |
-0.1050 |
-0.4725 |
1.1563 |
|
1.1189 |
-0.3102 |
-0.4725 |
| C4 |
-0.1050 |
-0.4725 |
-1.1563 |
|
-1.1565 |
0.1035 |
-0.4725 |
| C5 |
-0.1050 |
1.0249 |
0.7787 |
|
0.7474 |
-0.2426 |
1.0249 |
| C6 |
-0.1050 |
1.0249 |
-0.7787 |
|
-0.7849 |
0.0360 |
1.0249 |
| H7 |
-1.1624 |
-0.8215 |
1.3053 |
|
1.0763 |
-1.3771 |
-0.8215 |
| H8 |
-1.1624 |
-0.8215 |
-1.3053 |
|
-1.4921 |
-0.9101 |
-0.8215 |
| H9 |
0.4525 |
-0.6883 |
2.0908 |
|
2.1380 |
0.0712 |
-0.6883 |
| H10 |
0.4525 |
-0.6883 |
-2.0908 |
|
-1.9761 |
0.8192 |
-0.6883 |
| H11 |
0.8061 |
1.5212 |
1.1666 |
|
1.2919 |
0.5844 |
1.5212 |
| H12 |
0.8061 |
1.5212 |
-1.1666 |
|
-1.0036 |
1.0017 |
1.5212 |
| H13 |
-0.9786 |
1.5532 |
1.2081 |
|
1.0136 |
-1.1789 |
1.5532 |
| H14 |
-0.9786 |
1.5532 |
-1.2081 |
|
-1.3637 |
-0.7468 |
1.5532 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0287 |
1.4668 |
1.4668 |
2.3492 |
2.3492 |
2.1709 |
2.1709 |
2.1317 |
2.1317 |
2.8732 |
2.8732 |
3.2859 |
3.2859 |
| H2 |
1.0287 |
| 2.0771 |
2.0771 |
3.2773 |
3.2773 |
2.4296 |
2.4296 |
2.5305 |
2.5305 |
3.8360 |
3.8360 |
4.1089 |
4.1089 |
| C3 |
1.4668 |
2.0771 |
| 2.3127 |
1.5443 |
2.4467 |
1.1233 |
2.7017 |
1.1093 |
3.3017 |
2.1920 |
3.1939 |
2.2066 |
3.2338 |
| C4 |
1.4668 |
2.0771 |
2.3127 |
| 2.4467 |
1.5443 |
2.7017 |
1.1233 |
3.3017 |
1.1093 |
3.1939 |
2.1920 |
3.2338 |
2.2066 |
| C5 |
2.3492 |
3.2773 |
1.5443 |
2.4467 |
|
1.5574 |
2.1919 |
2.9782 |
2.2287 |
3.3882 |
1.1076 |
2.2047 |
1.1075 |
2.2338 |
| C6 |
2.3492 |
3.2773 |
2.4467 |
1.5443 |
1.5574 |
| 2.9782 |
2.1919 |
3.3882 |
2.2287 |
2.2047 |
1.1076 |
2.2338 |
1.1075 |
| H7 |
2.1709 |
2.4296 |
1.1233 |
2.7017 |
2.1919 |
2.9782 |
| 2.6105 |
1.8007 |
3.7628 |
3.0630 |
3.9335 |
2.3837 |
3.4626 |
| H8 |
2.1709 |
2.4296 |
2.7017 |
1.1233 |
2.9782 |
2.1919 |
2.6105 |
| 3.7628 |
1.8007 |
3.9335 |
3.0630 |
3.4626 |
2.3837 |
| H9 |
2.1317 |
2.5305 |
1.1093 |
3.3017 |
2.2287 |
3.3882 |
1.8007 |
3.7628 |
| 4.1815 |
2.4209 |
3.9518 |
2.8020 |
4.2373 |
| H10 |
2.1317 |
2.5305 |
3.3017 |
1.1093 |
3.3882 |
2.2287 |
3.7628 |
1.8007 |
4.1815 |
| 3.9518 |
2.4209 |
4.2373 |
2.8020 |
| H11 |
2.8732 |
3.8360 |
2.1920 |
3.1939 |
1.1076 |
2.2047 |
3.0630 |
3.9335 |
2.4209 |
3.9518 |
| 2.3331 |
1.7855 |
2.9707 |
| H12 |
2.8732 |
3.8360 |
3.1939 |
2.1920 |
2.2047 |
1.1076 |
3.9335 |
3.0630 |
3.9518 |
2.4209 |
2.3331 |
| 2.9707 |
1.7855 |
| H13 |
3.2859 |
4.1089 |
2.2066 |
3.2338 |
1.1075 |
2.2338 |
2.3837 |
3.4626 |
2.8020 |
4.2373 |
1.7855 |
2.9707 |
| 2.4162 |
| H14 |
3.2859 |
4.1089 |
3.2338 |
2.2066 |
2.2338 |
1.1075 |
3.4626 |
2.3837 |
4.2373 |
2.8020 |
2.9707 |
1.7855 |
2.4162 |
|
Maximum atom distance is 4.2373Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.524 |
|
N1 |
C4 |
C6 |
102.524 |
|
C3 |
N1 |
C4 |
104.061 |
|
C3 |
C5 |
C6 |
104.154 |
|
C4 |
C6 |
C5 |
104.154 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
113.219 |
|
N1 |
C3 |
H9 |
110.922 |
|
N1 |
C4 |
H8 |
113.219 |
|
N1 |
C4 |
H10 |
110.922 |
|
H2 |
N1 |
C3 |
111.471 |
|
H2 |
N1 |
C4 |
111.471 |
|
C3 |
C5 |
H11 |
110.415 |
|
C3 |
C5 |
H13 |
111.574 |
|
C4 |
C6 |
H12 |
110.415 |
|
C4 |
C6 |
H14 |
111.574 |
|
C5 |
C3 |
H7 |
109.491 |
|
C5 |
C3 |
H9 |
113.242 |
|
C5 |
C6 |
H12 |
110.498 |
|
C5 |
C6 |
H14 |
112.812 |
|
C6 |
C4 |
H8 |
109.491 |
|
C6 |
C4 |
H10 |
113.242 |
|
C6 |
C5 |
H11 |
110.498 |
|
C6 |
C5 |
H13 |
112.812 |
|
H7 |
C3 |
H9 |
107.515 |
|
H8 |
C4 |
H10 |
107.515 |
|
H11 |
C5 |
H13 |
107.417 |
|
H12 |
C6 |
H14 |
107.417 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.