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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5387 |
-1.0995 |
0.0000 |
|
0.0972 |
0.5299 |
-1.0995 |
| H2 |
0.4368 |
-2.1185 |
0.0000 |
|
0.0788 |
0.4296 |
-2.1185 |
| C3 |
-0.1033 |
-0.4709 |
1.1627 |
|
1.1250 |
-0.3115 |
-0.4709 |
| C4 |
-0.1033 |
-0.4709 |
-1.1627 |
|
-1.1623 |
0.1082 |
-0.4709 |
| C5 |
-0.1033 |
1.0270 |
0.7800 |
|
0.7486 |
-0.2424 |
1.0270 |
| C6 |
-0.1033 |
1.0270 |
-0.7800 |
|
-0.7859 |
0.0391 |
1.0270 |
| H7 |
-1.1533 |
-0.8183 |
1.3143 |
|
1.0845 |
-1.3716 |
-0.8183 |
| H8 |
-1.1533 |
-0.8183 |
-1.3143 |
|
-1.5009 |
-0.8972 |
-0.8183 |
| H9 |
0.4614 |
-0.6848 |
2.0856 |
|
2.1347 |
0.0773 |
-0.6848 |
| H10 |
0.4614 |
-0.6848 |
-2.0856 |
|
-1.9681 |
0.8302 |
-0.6848 |
| H11 |
0.8024 |
1.5212 |
1.1662 |
|
1.2919 |
0.5788 |
1.5212 |
| H12 |
0.8024 |
1.5212 |
-1.1662 |
|
-1.0022 |
0.9998 |
1.5212 |
| H13 |
-0.9744 |
1.5523 |
1.2037 |
|
1.0081 |
-1.1757 |
1.5523 |
| H14 |
-0.9744 |
1.5523 |
-1.2037 |
|
-1.3598 |
-0.7411 |
1.5523 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0241 |
1.4695 |
1.4695 |
2.3543 |
2.3543 |
2.1609 |
2.1609 |
2.1279 |
2.1279 |
2.8805 |
2.8805 |
3.2818 |
3.2818 |
| H2 |
1.0241 |
| 2.0876 |
2.0876 |
3.2855 |
3.2855 |
2.4385 |
2.4385 |
2.5310 |
2.5310 |
3.8394 |
3.8394 |
4.1127 |
4.1127 |
| C3 |
1.4695 |
2.0876 |
| 2.3254 |
1.5460 |
2.4531 |
1.1163 |
2.7127 |
1.1029 |
3.3040 |
2.1883 |
3.1957 |
2.2031 |
3.2329 |
| C4 |
1.4695 |
2.0876 |
2.3254 |
| 2.4531 |
1.5460 |
2.7127 |
1.1163 |
3.3040 |
1.1029 |
3.1957 |
2.1883 |
3.2329 |
2.2031 |
| C5 |
2.3543 |
3.2855 |
1.5460 |
2.4531 |
|
1.5600 |
2.1893 |
2.9822 |
2.2258 |
3.3855 |
1.1017 |
2.2028 |
1.1019 |
2.2293 |
| C6 |
2.3543 |
3.2855 |
2.4531 |
1.5460 |
1.5600 |
| 2.9822 |
2.1893 |
3.3855 |
2.2258 |
2.2028 |
1.1017 |
2.2293 |
1.1019 |
| H7 |
2.1609 |
2.4385 |
1.1163 |
2.7127 |
2.1893 |
2.9822 |
| 2.6286 |
1.7945 |
3.7662 |
3.0529 |
3.9308 |
2.3799 |
3.4629 |
| H8 |
2.1609 |
2.4385 |
2.7127 |
1.1163 |
2.9822 |
2.1893 |
2.6286 |
| 3.7662 |
1.7945 |
3.9308 |
3.0529 |
3.4629 |
2.3799 |
| H9 |
2.1279 |
2.5310 |
1.1029 |
3.3040 |
2.2258 |
3.3855 |
1.7945 |
3.7662 |
| 4.1713 |
2.4142 |
3.9443 |
2.8007 |
4.2292 |
| H10 |
2.1279 |
2.5310 |
3.3040 |
1.1029 |
3.3855 |
2.2258 |
3.7662 |
1.7945 |
4.1713 |
| 3.9443 |
2.4142 |
4.2292 |
2.8007 |
| H11 |
2.8805 |
3.8394 |
2.1883 |
3.1957 |
1.1017 |
2.2028 |
3.0529 |
3.9308 |
2.4142 |
3.9443 |
| 2.3324 |
1.7775 |
2.9622 |
| H12 |
2.8805 |
3.8394 |
3.1957 |
2.1883 |
2.2028 |
1.1017 |
3.9308 |
3.0529 |
3.9443 |
2.4142 |
2.3324 |
| 2.9622 |
1.7775 |
| H13 |
3.2818 |
4.1127 |
2.2031 |
3.2329 |
1.1019 |
2.2293 |
2.3799 |
3.4629 |
2.8007 |
4.2292 |
1.7775 |
2.9622 |
| 2.4074 |
| H14 |
3.2818 |
4.1127 |
3.2329 |
2.2031 |
2.2293 |
1.1019 |
3.4629 |
2.3799 |
4.2292 |
2.8007 |
2.9622 |
1.7775 |
2.4074 |
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Maximum atom distance is 4.2292Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.626 |
|
N1 |
C4 |
C6 |
102.626 |
|
C3 |
N1 |
C4 |
104.606 |
|
C3 |
C5 |
C6 |
104.332 |
|
C4 |
C6 |
C5 |
104.332 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.662 |
|
N1 |
C3 |
H9 |
110.819 |
|
N1 |
C4 |
H8 |
112.662 |
|
N1 |
C4 |
H10 |
110.819 |
|
H2 |
N1 |
C3 |
112.466 |
|
H2 |
N1 |
C4 |
112.466 |
|
C3 |
C5 |
H11 |
110.354 |
|
C3 |
C5 |
H13 |
111.509 |
|
C4 |
C6 |
H12 |
110.354 |
|
C4 |
C6 |
H14 |
111.509 |
|
C5 |
C3 |
H7 |
109.581 |
|
C5 |
C3 |
H9 |
113.271 |
|
C5 |
C6 |
H12 |
110.519 |
|
C5 |
C6 |
H14 |
112.614 |
|
C6 |
C4 |
H8 |
109.581 |
|
C6 |
C4 |
H10 |
113.271 |
|
C6 |
C5 |
H11 |
110.519 |
|
C6 |
C5 |
H13 |
112.614 |
|
H7 |
C3 |
H9 |
107.915 |
|
H8 |
C4 |
H10 |
107.915 |
|
H11 |
C5 |
H13 |
107.539 |
|
H12 |
C6 |
H14 |
107.539 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.