|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H9N (Pyrrolidine)
1A' CS
1910171554
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 INChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N
mPW1PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5413 |
-1.0967 |
0.0000 |
|
0.0959 |
0.5328 |
-1.0967 |
| H2 |
0.5002 |
-2.1176 |
0.0000 |
|
0.0886 |
0.4923 |
-2.1176 |
| C3 |
-0.1071 |
-0.4726 |
1.1720 |
|
1.1344 |
-0.3131 |
-0.4726 |
| C4 |
-0.1071 |
-0.4726 |
-1.1720 |
|
-1.1724 |
0.1023 |
-0.4726 |
| C5 |
-0.1071 |
1.0266 |
0.7818 |
|
0.7504 |
-0.2439 |
1.0266 |
| C6 |
-0.1071 |
1.0266 |
-0.7818 |
|
-0.7884 |
0.0332 |
1.0266 |
| H7 |
-1.1489 |
-0.8092 |
1.3222 |
|
1.0977 |
-1.3651 |
-0.8092 |
| H8 |
-1.1489 |
-0.8092 |
-1.3222 |
|
-1.5049 |
-0.8964 |
-0.8092 |
| H9 |
0.4646 |
-0.6682 |
2.0826 |
|
2.1319 |
0.0881 |
-0.6682 |
| H10 |
0.4646 |
-0.6682 |
-2.0826 |
|
-1.9673 |
0.8263 |
-0.6682 |
| H11 |
0.8007 |
1.5064 |
1.1536 |
|
1.2773 |
0.5835 |
1.5064 |
| H12 |
0.8007 |
1.5064 |
-1.1536 |
|
-0.9935 |
0.9924 |
1.5064 |
| H13 |
-0.9763 |
1.5444 |
1.1934 |
|
1.0015 |
-1.1724 |
1.5444 |
| H14 |
-0.9763 |
1.5444 |
-1.1934 |
|
-1.3476 |
-0.7494 |
1.5444 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0217 |
1.4777 |
1.4777 |
2.3537 |
2.3537 |
2.1652 |
2.1652 |
2.1276 |
2.1276 |
2.8591 |
2.8591 |
3.2716 |
3.2716 |
| H2 |
1.0217 |
| 2.1091 |
2.1091 |
3.2963 |
3.2963 |
2.4859 |
2.4859 |
2.5375 |
2.5375 |
3.8150 |
3.8150 |
4.1249 |
4.1249 |
| C3 |
1.4777 |
2.1091 |
| 2.3439 |
1.5491 |
2.4626 |
1.1051 |
2.7239 |
1.0928 |
3.3101 |
2.1773 |
3.1857 |
2.1965 |
3.2278 |
| C4 |
1.4777 |
2.1091 |
2.3439 |
| 2.4626 |
1.5491 |
2.7239 |
1.1051 |
3.3101 |
1.0928 |
3.1857 |
2.1773 |
3.2278 |
2.1965 |
| C5 |
2.3537 |
3.2963 |
1.5491 |
2.4626 |
|
1.5636 |
2.1788 |
2.9803 |
2.2115 |
3.3769 |
1.0920 |
2.1909 |
1.0924 |
2.2193 |
| C6 |
2.3537 |
3.2963 |
2.4626 |
1.5491 |
1.5636 |
| 2.9803 |
2.1788 |
3.3769 |
2.2115 |
2.1909 |
1.0920 |
2.2193 |
1.0924 |
| H7 |
2.1652 |
2.4859 |
1.1051 |
2.7239 |
2.1788 |
2.9803 |
| 2.6444 |
1.7892 |
3.7704 |
3.0317 |
3.9105 |
2.3634 |
3.4493 |
| H8 |
2.1652 |
2.4859 |
2.7239 |
1.1051 |
2.9803 |
2.1788 |
2.6444 |
| 3.7704 |
1.7892 |
3.9105 |
3.0317 |
3.4493 |
2.3634 |
| H9 |
2.1276 |
2.5375 |
1.0928 |
3.3101 |
2.2115 |
3.3769 |
1.7892 |
3.7704 |
| 4.1651 |
2.3884 |
3.9134 |
2.7861 |
4.2076 |
| H10 |
2.1276 |
2.5375 |
3.3101 |
1.0928 |
3.3769 |
2.2115 |
3.7704 |
1.7892 |
4.1651 |
| 3.9134 |
2.3884 |
4.2076 |
2.7861 |
| H11 |
2.8591 |
3.8150 |
2.1773 |
3.1857 |
1.0920 |
2.1909 |
3.0317 |
3.9105 |
2.3884 |
3.9134 |
| 2.3073 |
1.7778 |
2.9441 |
| H12 |
2.8591 |
3.8150 |
3.1857 |
2.1773 |
2.1909 |
1.0920 |
3.9105 |
3.0317 |
3.9134 |
2.3884 |
2.3073 |
| 2.9441 |
1.7778 |
| H13 |
3.2716 |
4.1249 |
2.1965 |
3.2278 |
1.0924 |
2.2193 |
2.3634 |
3.4493 |
2.7861 |
4.2076 |
1.7778 |
2.9441 |
| 2.3868 |
| H14 |
3.2716 |
4.1249 |
3.2278 |
2.1965 |
2.2193 |
1.0924 |
3.4493 |
2.3634 |
4.2076 |
2.7861 |
2.9441 |
1.7778 |
2.3868 |
|
Maximum atom distance is 4.2076Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.065 |
|
N1 |
C4 |
C6 |
102.065 |
|
C3 |
N1 |
C4 |
104.955 |
|
C3 |
C5 |
C6 |
104.589 |
|
C4 |
C6 |
C5 |
104.589 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
113.132 |
|
N1 |
C3 |
H9 |
110.839 |
|
N1 |
C4 |
H8 |
113.132 |
|
N1 |
C4 |
H10 |
110.839 |
|
H2 |
N1 |
C3 |
113.854 |
|
H2 |
N1 |
C4 |
113.854 |
|
C3 |
C5 |
H11 |
109.844 |
|
C3 |
C5 |
H13 |
111.339 |
|
C4 |
C6 |
H12 |
109.844 |
|
C4 |
C6 |
H14 |
111.339 |
|
C5 |
C3 |
H7 |
109.207 |
|
C5 |
C3 |
H9 |
112.526 |
|
C5 |
C6 |
H12 |
109.909 |
|
C5 |
C6 |
H14 |
112.138 |
|
C6 |
C4 |
H8 |
109.207 |
|
C6 |
C4 |
H10 |
112.526 |
|
C6 |
C5 |
H11 |
109.909 |
|
C6 |
C5 |
H13 |
112.138 |
|
H7 |
C3 |
H9 |
108.986 |
|
H8 |
C4 |
H10 |
108.986 |
|
H11 |
C5 |
H13 |
108.956 |
|
H12 |
C6 |
H14 |
108.956 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.