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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
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5587 |
-1.0799 |
0.0000 |
|
-1.1654 |
0.0000 |
0.3468 |
| H2 |
0.4516 |
-2.0945 |
0.0000 |
|
-2.1420 |
0.0000 |
0.0519 |
| C3 |
-0.1079 |
-0.4693 |
1.1501 |
|
-0.4408 |
1.1501 |
-0.1938 |
| C4 |
-0.1079 |
-0.4693 |
-1.1501 |
|
-0.4408 |
-1.1501 |
-0.1938 |
| C5 |
-0.1079 |
1.0173 |
0.7739 |
|
1.0195 |
0.7739 |
0.0843 |
| C6 |
-0.1079 |
1.0173 |
-0.7739 |
|
1.0195 |
-0.7739 |
0.0843 |
| H7 |
-1.1467 |
-0.8228 |
1.2774 |
|
-0.5938 |
1.2774 |
-1.2803 |
| H8 |
-1.1467 |
-0.8228 |
-1.2774 |
|
-0.5938 |
-1.2774 |
-1.2803 |
| H9 |
0.4368 |
-0.6807 |
2.0750 |
|
-0.7504 |
2.0750 |
0.3018 |
| H10 |
0.4368 |
-0.6807 |
-2.0750 |
|
-0.7504 |
-2.0750 |
0.3018 |
| H11 |
0.7932 |
1.5017 |
1.1571 |
|
1.3268 |
1.1571 |
1.0601 |
| H12 |
0.7932 |
1.5017 |
-1.1571 |
|
1.3268 |
-1.1571 |
1.0601 |
| H13 |
-0.9699 |
1.5408 |
1.1959 |
|
1.6950 |
1.1959 |
-0.6646 |
| H14 |
-0.9699 |
1.5408 |
-1.1959 |
|
1.6950 |
-1.1959 |
-0.6646 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0202 |
1.4628 |
1.4628 |
2.3327 |
2.3327 |
2.1462 |
2.1462 |
2.1165 |
2.1165 |
2.8387 |
2.8387 |
3.2611 |
3.2611 |
| H2 |
1.0202 |
| 2.0681 |
2.0681 |
3.2550 |
3.2550 |
2.4091 |
2.4091 |
2.5109 |
2.5109 |
3.7931 |
3.7931 |
4.0824 |
4.0824 |
| C3 |
1.4628 |
2.0681 |
| 2.3002 |
1.5334 |
2.4314 |
1.1047 |
2.6640 |
1.0940 |
3.2776 |
2.1672 |
3.1654 |
2.1876 |
3.2073 |
| C4 |
1.4628 |
2.0681 |
2.3002 |
| 2.4314 |
1.5334 |
2.6640 |
1.1047 |
3.2776 |
1.0940 |
3.1654 |
2.1672 |
3.2073 |
2.1876 |
| C5 |
2.3327 |
3.2550 |
1.5334 |
2.4314 |
|
1.5478 |
2.1722 |
2.9450 |
2.2074 |
3.3609 |
1.0924 |
2.1852 |
1.0932 |
2.2129 |
| C6 |
2.3327 |
3.2550 |
2.4314 |
1.5334 |
1.5478 |
| 2.9450 |
2.1722 |
3.3609 |
2.2074 |
2.1852 |
1.0924 |
2.2129 |
1.0932 |
| H7 |
2.1462 |
2.4091 |
1.1047 |
2.6640 |
2.1722 |
2.9450 |
| 2.5549 |
1.7787 |
3.7103 |
3.0300 |
3.8850 |
2.3716 |
3.4257 |
| H8 |
2.1462 |
2.4091 |
2.6640 |
1.1047 |
2.9450 |
2.1722 |
2.5549 |
| 3.7103 |
1.7787 |
3.8850 |
3.0300 |
3.4257 |
2.3716 |
| H9 |
2.1165 |
2.5109 |
1.0940 |
3.2776 |
2.2074 |
3.3609 |
1.7787 |
3.7103 |
| 4.1500 |
2.3942 |
3.9161 |
2.7725 |
4.1967 |
| H10 |
2.1165 |
2.5109 |
3.2776 |
1.0940 |
3.3609 |
2.2074 |
3.7103 |
1.7787 |
4.1500 |
| 3.9161 |
2.3942 |
4.1967 |
2.7725 |
| H11 |
2.8387 |
3.7931 |
2.1672 |
3.1654 |
1.0924 |
2.1852 |
3.0300 |
3.8850 |
2.3942 |
3.9161 |
| 2.3142 |
1.7639 |
2.9405 |
| H12 |
2.8387 |
3.7931 |
3.1654 |
2.1672 |
2.1852 |
1.0924 |
3.8850 |
3.0300 |
3.9161 |
2.3942 |
2.3142 |
| 2.9405 |
1.7639 |
| H13 |
3.2611 |
4.0824 |
2.1876 |
3.2073 |
1.0932 |
2.2129 |
2.3716 |
3.4257 |
2.7725 |
4.1967 |
1.7639 |
2.9405 |
| 2.3918 |
| H14 |
3.2611 |
4.0824 |
3.2073 |
2.1876 |
2.2129 |
1.0932 |
3.4257 |
2.3716 |
4.1967 |
2.7725 |
2.9405 |
1.7639 |
2.3918 |
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Maximum atom distance is 4.1967Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.229 |
|
N1 |
C4 |
C6 |
102.229 |
|
C3 |
N1 |
C4 |
103.664 |
|
C3 |
C5 |
C6 |
104.201 |
|
C4 |
C6 |
C5 |
104.201 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.677 |
|
N1 |
C3 |
H9 |
110.924 |
|
N1 |
C4 |
H8 |
112.677 |
|
N1 |
C4 |
H10 |
110.924 |
|
H2 |
N1 |
C3 |
111.551 |
|
H2 |
N1 |
C4 |
111.551 |
|
C3 |
C5 |
H11 |
110.109 |
|
C3 |
C5 |
H13 |
111.687 |
|
C4 |
C6 |
H12 |
110.109 |
|
C4 |
C6 |
H14 |
111.687 |
|
C5 |
C3 |
H7 |
109.788 |
|
C5 |
C3 |
H9 |
113.250 |
|
C5 |
C6 |
H12 |
110.534 |
|
C5 |
C6 |
H14 |
112.705 |
|
C6 |
C4 |
H8 |
109.788 |
|
C6 |
C4 |
H10 |
113.250 |
|
C6 |
C5 |
H11 |
110.534 |
|
C6 |
C5 |
H13 |
112.705 |
|
H7 |
C3 |
H9 |
107.992 |
|
H8 |
C4 |
H10 |
107.992 |
|
H11 |
C5 |
H13 |
107.618 |
|
H12 |
C6 |
H14 |
107.618 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.