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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5649 |
-1.0769 |
0.0000 |
|
0.1066 |
0.5547 |
-1.0769 |
| H2 |
0.4558 |
-2.0859 |
0.0000 |
|
0.0860 |
0.4476 |
-2.0859 |
| C3 |
-0.1091 |
-0.4715 |
1.1471 |
|
1.1059 |
-0.3236 |
-0.4715 |
| C4 |
-0.1091 |
-0.4715 |
-1.1471 |
|
-1.1470 |
0.1093 |
-0.4715 |
| C5 |
-0.1091 |
1.0183 |
0.7751 |
|
0.7406 |
-0.2534 |
1.0183 |
| C6 |
-0.1091 |
1.0183 |
-0.7751 |
|
-0.7817 |
0.0391 |
1.0183 |
| H7 |
-1.1463 |
-0.8243 |
1.2638 |
|
1.0248 |
-1.3642 |
-0.8243 |
| H8 |
-1.1463 |
-0.8243 |
-1.2638 |
|
-1.4575 |
-0.8872 |
-0.8243 |
| H9 |
0.4280 |
-0.6835 |
2.0733 |
|
2.1168 |
0.0291 |
-0.6835 |
| H10 |
0.4280 |
-0.6835 |
-2.0733 |
|
-1.9553 |
0.8116 |
-0.6835 |
| H11 |
0.7913 |
1.4998 |
1.1561 |
|
1.2847 |
0.5589 |
1.4998 |
| H12 |
0.7913 |
1.4998 |
-1.1561 |
|
-0.9860 |
0.9953 |
1.4998 |
| H13 |
-0.9691 |
1.5396 |
1.1959 |
|
0.9915 |
-1.1773 |
1.5396 |
| H14 |
-0.9691 |
1.5396 |
-1.1959 |
|
-1.3573 |
-0.7260 |
1.5396 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0148 |
1.4617 |
1.4617 |
2.3334 |
2.3334 |
2.1423 |
2.1423 |
2.1147 |
2.1147 |
2.8332 |
2.8332 |
3.2603 |
3.2603 |
| H2 |
1.0148 |
| 2.0594 |
2.0594 |
3.2489 |
3.2489 |
2.3991 |
2.3991 |
2.5032 |
2.5032 |
3.7823 |
3.7823 |
4.0749 |
4.0749 |
| C3 |
1.4617 |
2.0594 |
| 2.2941 |
1.5355 |
2.4319 |
1.1018 |
2.6482 |
1.0915 |
3.2717 |
2.1672 |
3.1625 |
2.1878 |
3.2053 |
| C4 |
1.4617 |
2.0594 |
2.2941 |
| 2.4319 |
1.5355 |
2.6482 |
1.1018 |
3.2717 |
1.0915 |
3.1625 |
2.1672 |
3.2053 |
2.1878 |
| C5 |
2.3334 |
3.2489 |
1.5355 |
2.4319 |
|
1.5502 |
2.1702 |
2.9374 |
2.2068 |
3.3612 |
1.0898 |
2.1845 |
1.0902 |
2.2127 |
| C6 |
2.3334 |
3.2489 |
2.4319 |
1.5355 |
1.5502 |
| 2.9374 |
2.1702 |
3.3612 |
2.2068 |
2.1845 |
1.0898 |
2.2127 |
1.0902 |
| H7 |
2.1423 |
2.3991 |
1.1018 |
2.6482 |
2.1702 |
2.9374 |
| 2.5277 |
1.7758 |
3.6925 |
3.0277 |
3.8745 |
2.3715 |
3.4161 |
| H8 |
2.1423 |
2.3991 |
2.6482 |
1.1018 |
2.9374 |
2.1702 |
2.5277 |
| 3.6925 |
1.7758 |
3.8745 |
3.0277 |
3.4161 |
2.3715 |
| H9 |
2.1147 |
2.5032 |
1.0915 |
3.2717 |
2.2068 |
3.3612 |
1.7758 |
3.6925 |
| 4.1466 |
2.3958 |
3.9151 |
2.7684 |
4.1930 |
| H10 |
2.1147 |
2.5032 |
3.2717 |
1.0915 |
3.3612 |
2.2068 |
3.6925 |
1.7758 |
4.1466 |
| 3.9151 |
2.3958 |
4.1930 |
2.7684 |
| H11 |
2.8332 |
3.7823 |
2.1672 |
3.1625 |
1.0898 |
2.1845 |
3.0277 |
3.8745 |
2.3958 |
3.9151 |
| 2.3122 |
1.7613 |
2.9381 |
| H12 |
2.8332 |
3.7823 |
3.1625 |
2.1672 |
2.1845 |
1.0898 |
3.8745 |
3.0277 |
3.9151 |
2.3958 |
2.3122 |
| 2.9381 |
1.7613 |
| H13 |
3.2603 |
4.0749 |
2.1878 |
3.2053 |
1.0902 |
2.2127 |
2.3715 |
3.4161 |
2.7684 |
4.1930 |
1.7613 |
2.9381 |
| 2.3918 |
| H14 |
3.2603 |
4.0749 |
3.2053 |
2.1878 |
2.2127 |
1.0902 |
3.4161 |
2.3715 |
4.1930 |
2.7684 |
2.9381 |
1.7613 |
2.3918 |
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Maximum atom distance is 4.1930Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.225 |
|
N1 |
C4 |
C6 |
102.225 |
|
C3 |
N1 |
C4 |
103.396 |
|
C3 |
C5 |
C6 |
104.019 |
|
C4 |
C6 |
C5 |
104.019 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.622 |
|
N1 |
C3 |
H9 |
111.014 |
|
N1 |
C4 |
H8 |
112.622 |
|
N1 |
C4 |
H10 |
111.014 |
|
H2 |
N1 |
C3 |
111.238 |
|
H2 |
N1 |
C4 |
111.238 |
|
C3 |
C5 |
H11 |
110.118 |
|
C3 |
C5 |
H13 |
111.747 |
|
C4 |
C6 |
H12 |
110.118 |
|
C4 |
C6 |
H14 |
111.747 |
|
C5 |
C3 |
H7 |
109.652 |
|
C5 |
C3 |
H9 |
113.204 |
|
C5 |
C6 |
H12 |
110.464 |
|
C5 |
C6 |
H14 |
112.706 |
|
C6 |
C4 |
H8 |
109.652 |
|
C6 |
C4 |
H10 |
113.204 |
|
C6 |
C5 |
H11 |
110.464 |
|
C6 |
C5 |
H13 |
112.706 |
|
H7 |
C3 |
H9 |
108.128 |
|
H8 |
C4 |
H10 |
108.128 |
|
H11 |
C5 |
H13 |
107.787 |
|
H12 |
C6 |
H14 |
107.787 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.