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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
B3LYP/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5365 |
-1.0973 |
0.0000 |
|
0.0933 |
0.5283 |
-1.0973 |
| H2 |
0.4128 |
-2.1105 |
0.0000 |
|
0.0718 |
0.4066 |
-2.1105 |
| C3 |
-0.1023 |
-0.4705 |
1.1588 |
|
1.1233 |
-0.3022 |
-0.4705 |
| C4 |
-0.1023 |
-0.4705 |
-1.1588 |
|
-1.1589 |
0.1007 |
-0.4705 |
| C5 |
-0.1023 |
1.0248 |
0.7783 |
|
0.7486 |
-0.2360 |
1.0248 |
| C6 |
-0.1023 |
1.0248 |
-0.7783 |
|
-0.7842 |
0.0345 |
1.0248 |
| H7 |
-1.1496 |
-0.8166 |
1.3172 |
|
1.0973 |
-1.3611 |
-0.8166 |
| H8 |
-1.1496 |
-0.8166 |
-1.3172 |
|
-1.4969 |
-0.9032 |
-0.8166 |
| H9 |
0.4609 |
-0.6825 |
2.0817 |
|
2.1301 |
0.0920 |
-0.6825 |
| H10 |
0.4609 |
-0.6825 |
-2.0817 |
|
-1.9699 |
0.8157 |
-0.6825 |
| H11 |
0.8029 |
1.5181 |
1.1630 |
|
1.2849 |
0.5885 |
1.5181 |
| H12 |
0.8029 |
1.5181 |
-1.1630 |
|
-1.0058 |
0.9929 |
1.5181 |
| H13 |
-0.9705 |
1.5507 |
1.2033 |
|
1.0163 |
-1.1649 |
1.5507 |
| H14 |
-0.9705 |
1.5507 |
-1.2033 |
|
-1.3537 |
-0.7466 |
1.5507 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0207 |
1.4641 |
1.4641 |
2.3488 |
2.3488 |
2.1580 |
2.1580 |
2.1239 |
2.1239 |
2.8747 |
2.8747 |
3.2758 |
3.2758 |
| H2 |
1.0207 |
| 2.0731 |
2.0731 |
3.2712 |
3.2712 |
2.4188 |
2.4188 |
2.5248 |
2.5248 |
3.8303 |
3.8303 |
4.0946 |
4.0946 |
| C3 |
1.4641 |
2.0731 |
| 2.3175 |
1.5429 |
2.4470 |
1.1143 |
2.7105 |
1.1018 |
3.2959 |
2.1849 |
3.1882 |
2.2002 |
3.2277 |
| C4 |
1.4641 |
2.0731 |
2.3175 |
| 2.4470 |
1.5429 |
2.7105 |
1.1143 |
3.2959 |
1.1018 |
3.1882 |
2.1849 |
3.2277 |
2.2002 |
| C5 |
2.3488 |
3.2712 |
1.5429 |
2.4470 |
|
1.5565 |
2.1858 |
2.9796 |
2.2205 |
3.3780 |
1.1004 |
2.1981 |
1.1005 |
2.2264 |
| C6 |
2.3488 |
3.2712 |
2.4470 |
1.5429 |
1.5565 |
| 2.9796 |
2.1858 |
3.3780 |
2.2205 |
2.1981 |
1.1004 |
2.2264 |
1.1005 |
| H7 |
2.1580 |
2.4188 |
1.1143 |
2.7105 |
2.1858 |
2.9796 |
| 2.6343 |
1.7878 |
3.7635 |
3.0475 |
3.9262 |
2.3768 |
3.4625 |
| H8 |
2.1580 |
2.4188 |
2.7105 |
1.1143 |
2.9796 |
2.1858 |
2.6343 |
| 3.7635 |
1.7878 |
3.9262 |
3.0475 |
3.4625 |
2.3768 |
| H9 |
2.1239 |
2.5248 |
1.1018 |
3.2959 |
2.2205 |
3.3780 |
1.7878 |
3.7635 |
| 4.1633 |
2.4090 |
3.9354 |
2.7942 |
4.2222 |
| H10 |
2.1239 |
2.5248 |
3.2959 |
1.1018 |
3.3780 |
2.2205 |
3.7635 |
1.7878 |
4.1633 |
| 3.9354 |
2.4090 |
4.2222 |
2.7942 |
| H11 |
2.8747 |
3.8303 |
2.1849 |
3.1882 |
1.1004 |
2.1981 |
3.0475 |
3.9262 |
2.4090 |
3.9354 |
| 2.3261 |
1.7742 |
2.9573 |
| H12 |
2.8747 |
3.8303 |
3.1882 |
2.1849 |
2.1981 |
1.1004 |
3.9262 |
3.0475 |
3.9354 |
2.4090 |
2.3261 |
| 2.9573 |
1.7742 |
| H13 |
3.2758 |
4.0946 |
2.2002 |
3.2277 |
1.1005 |
2.2264 |
2.3768 |
3.4625 |
2.7942 |
4.2222 |
1.7742 |
2.9573 |
| 2.4066 |
| H14 |
3.2758 |
4.0946 |
3.2277 |
2.2002 |
2.2264 |
1.1005 |
3.4625 |
2.3768 |
4.2222 |
2.7942 |
2.9573 |
1.7742 |
2.4066 |
|
Maximum atom distance is 4.2222Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.691 |
|
N1 |
C4 |
C6 |
102.691 |
|
C3 |
N1 |
C4 |
104.639 |
|
C3 |
C5 |
C6 |
104.278 |
|
C4 |
C6 |
C5 |
104.278 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.929 |
|
N1 |
C3 |
H9 |
110.949 |
|
N1 |
C4 |
H8 |
112.929 |
|
N1 |
C4 |
H10 |
110.949 |
|
H2 |
N1 |
C3 |
111.845 |
|
H2 |
N1 |
C4 |
111.845 |
|
C3 |
C5 |
H11 |
110.380 |
|
C3 |
C5 |
H13 |
111.588 |
|
C4 |
C6 |
H12 |
110.380 |
|
C4 |
C6 |
H14 |
111.588 |
|
C5 |
C3 |
H7 |
109.637 |
|
C5 |
C3 |
H9 |
113.146 |
|
C5 |
C6 |
H12 |
110.467 |
|
C5 |
C6 |
H14 |
112.719 |
|
C6 |
C4 |
H8 |
109.637 |
|
C6 |
C4 |
H10 |
113.146 |
|
C6 |
C5 |
H11 |
110.467 |
|
C6 |
C5 |
H13 |
112.719 |
|
H7 |
C3 |
H9 |
107.554 |
|
H8 |
C4 |
H10 |
107.554 |
|
H11 |
C5 |
H13 |
107.439 |
|
H12 |
C6 |
H14 |
107.439 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.