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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/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5468 |
-1.1100 |
0.0000 |
|
-0.1862 |
-1.0943 |
0.5468 |
| H2 |
0.3962 |
-2.1235 |
0.0000 |
|
-0.3562 |
-2.0934 |
0.3962 |
| C3 |
-0.1044 |
-0.4742 |
1.1691 |
|
1.0730 |
-0.6636 |
-0.1044 |
| C4 |
-0.1044 |
-0.4742 |
-1.1691 |
|
-1.2321 |
-0.2714 |
-0.1044 |
| C5 |
-0.1044 |
1.0353 |
0.7853 |
|
0.9478 |
0.8889 |
-0.1044 |
| C6 |
-0.1044 |
1.0353 |
-0.7853 |
|
-0.6005 |
1.1523 |
-0.1044 |
| H7 |
-1.1508 |
-0.8243 |
1.3212 |
|
1.1642 |
-1.0343 |
-1.1508 |
| H8 |
-1.1508 |
-0.8243 |
-1.3212 |
|
-1.4407 |
-0.5910 |
-1.1508 |
| H9 |
0.4621 |
-0.6819 |
2.0926 |
|
1.9486 |
-1.0233 |
0.4621 |
| H10 |
0.4621 |
-0.6819 |
-2.0926 |
|
-2.1774 |
-0.3213 |
0.4621 |
| H11 |
0.8047 |
1.5255 |
1.1683 |
|
1.4076 |
1.3079 |
0.8047 |
| H12 |
0.8047 |
1.5255 |
-1.1683 |
|
-0.8959 |
1.6999 |
0.8047 |
| H13 |
-0.9750 |
1.5610 |
1.2103 |
|
1.4550 |
1.3359 |
-0.9750 |
| H14 |
-0.9750 |
1.5610 |
-1.2103 |
|
-0.9313 |
1.7419 |
-0.9750 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0246 |
1.4816 |
1.4816 |
2.3755 |
2.3755 |
2.1700 |
2.1700 |
2.1376 |
2.1376 |
2.8944 |
2.8944 |
3.3038 |
3.3038 |
| H2 |
1.0246 |
| 2.0827 |
2.0827 |
3.2932 |
3.2932 |
2.4138 |
2.4138 |
2.5419 |
2.5419 |
3.8532 |
3.8532 |
4.1134 |
4.1134 |
| C3 |
1.4816 |
2.0827 |
| 2.3383 |
1.5575 |
2.4695 |
1.1138 |
2.7238 |
1.1031 |
3.3171 |
2.1967 |
3.2077 |
2.2140 |
3.2499 |
| C4 |
1.4816 |
2.0827 |
2.3383 |
| 2.4695 |
1.5575 |
2.7238 |
1.1138 |
3.3171 |
1.1031 |
3.2077 |
2.1967 |
3.2499 |
2.2140 |
| C5 |
2.3755 |
3.2932 |
1.5575 |
2.4695 |
|
1.5706 |
2.2000 |
2.9984 |
2.2313 |
3.3989 |
1.1016 |
2.2099 |
1.1023 |
2.2398 |
| C6 |
2.3755 |
3.2932 |
2.4695 |
1.5575 |
1.5706 |
| 2.9984 |
2.2000 |
3.3989 |
2.2313 |
2.2099 |
1.1016 |
2.2398 |
1.1023 |
| H7 |
2.1700 |
2.4138 |
1.1138 |
2.7238 |
2.2000 |
2.9984 |
| 2.6423 |
1.7936 |
3.7783 |
3.0609 |
3.9425 |
2.3944 |
3.4827 |
| H8 |
2.1700 |
2.4138 |
2.7238 |
1.1138 |
2.9984 |
2.2000 |
2.6423 |
| 3.7783 |
1.7936 |
3.9425 |
3.0609 |
3.4827 |
2.3944 |
| H9 |
2.1376 |
2.5419 |
1.1031 |
3.3171 |
2.2313 |
3.3989 |
1.7936 |
3.7783 |
| 4.1853 |
2.4176 |
3.9527 |
2.8062 |
4.2433 |
| H10 |
2.1376 |
2.5419 |
3.3171 |
1.1031 |
3.3989 |
2.2313 |
3.7783 |
1.7936 |
4.1853 |
| 3.9527 |
2.4176 |
4.2433 |
2.8062 |
| H11 |
2.8944 |
3.8532 |
2.1967 |
3.2077 |
1.1016 |
2.2099 |
3.0609 |
3.9425 |
2.4176 |
3.9527 |
| 2.3366 |
1.7806 |
2.9709 |
| H12 |
2.8944 |
3.8532 |
3.2077 |
2.1967 |
2.2099 |
1.1016 |
3.9425 |
3.0609 |
3.9527 |
2.4176 |
2.3366 |
| 2.9709 |
1.7806 |
| H13 |
3.3038 |
4.1134 |
2.2140 |
3.2499 |
1.1023 |
2.2398 |
2.3944 |
3.4827 |
2.8062 |
4.2433 |
1.7806 |
2.9709 |
| 2.4206 |
| H14 |
3.3038 |
4.1134 |
3.2499 |
2.2140 |
2.2398 |
1.1023 |
3.4827 |
2.3944 |
4.2433 |
2.8062 |
2.9709 |
1.7806 |
2.4206 |
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Maximum atom distance is 4.2433Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.792 |
|
N1 |
C4 |
C6 |
102.792 |
|
C3 |
N1 |
C4 |
104.202 |
|
C3 |
C5 |
C6 |
104.267 |
|
C4 |
C6 |
C5 |
104.267 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.687 |
|
N1 |
C3 |
H9 |
110.734 |
|
N1 |
C4 |
H8 |
112.687 |
|
N1 |
C4 |
H10 |
110.734 |
|
H2 |
N1 |
C3 |
111.090 |
|
H2 |
N1 |
C4 |
111.090 |
|
C3 |
C5 |
H11 |
110.221 |
|
C3 |
C5 |
H13 |
111.546 |
|
C4 |
C6 |
H12 |
110.221 |
|
C4 |
C6 |
H14 |
111.546 |
|
C5 |
C3 |
H7 |
109.773 |
|
C5 |
C3 |
H9 |
112.881 |
|
C5 |
C6 |
H12 |
110.345 |
|
C5 |
C6 |
H14 |
112.678 |
|
C6 |
C4 |
H8 |
109.773 |
|
C6 |
C4 |
H10 |
112.881 |
|
C6 |
C5 |
H11 |
110.345 |
|
C6 |
C5 |
H13 |
112.678 |
|
H7 |
C3 |
H9 |
108.000 |
|
H8 |
C4 |
H10 |
108.000 |
|
H11 |
C5 |
H13 |
107.789 |
|
H12 |
C6 |
H14 |
107.789 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.