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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
MP2/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5642 |
-1.0821 |
0.0000 |
|
0.1067 |
0.5540 |
-1.0821 |
| H2 |
0.4444 |
-2.0916 |
0.0000 |
|
0.0840 |
0.4364 |
-2.0916 |
| C3 |
-0.1082 |
-0.4717 |
1.1485 |
|
1.1073 |
-0.3235 |
-0.4717 |
| C4 |
-0.1082 |
-0.4717 |
-1.1485 |
|
-1.1483 |
0.1109 |
-0.4717 |
| C5 |
-0.1082 |
1.0205 |
0.7762 |
|
0.7417 |
-0.2530 |
1.0205 |
| C6 |
-0.1082 |
1.0205 |
-0.7762 |
|
-0.7827 |
0.0405 |
1.0205 |
| H7 |
-1.1497 |
-0.8229 |
1.2616 |
|
1.0215 |
-1.3675 |
-0.8229 |
| H8 |
-1.1497 |
-0.8229 |
-1.2616 |
|
-1.4562 |
-0.8904 |
-0.8229 |
| H9 |
0.4298 |
-0.6799 |
2.0777 |
|
2.1215 |
0.0292 |
-0.6799 |
| H10 |
0.4298 |
-0.6799 |
-2.0777 |
|
-1.9589 |
0.8149 |
-0.6799 |
| H11 |
0.7948 |
1.5025 |
1.1583 |
|
1.2876 |
0.5614 |
1.5025 |
| H12 |
0.7948 |
1.5025 |
-1.1583 |
|
-0.9871 |
0.9995 |
1.5025 |
| H13 |
-0.9731 |
1.5403 |
1.1963 |
|
0.9907 |
-1.1818 |
1.5403 |
| H14 |
-0.9731 |
1.5403 |
-1.1963 |
|
-1.3587 |
-0.7294 |
1.5403 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0166 |
1.4642 |
1.4642 |
2.3400 |
2.3400 |
2.1439 |
2.1439 |
2.1205 |
2.1205 |
2.8416 |
2.8416 |
3.2667 |
3.2667 |
| H2 |
1.0166 |
| 2.0612 |
2.0612 |
3.2547 |
3.2547 |
2.3963 |
2.3963 |
2.5119 |
2.5119 |
3.7924 |
3.7924 |
4.0781 |
4.0781 |
| C3 |
1.4642 |
2.0612 |
| 2.2970 |
1.5379 |
2.4354 |
1.1049 |
2.6489 |
1.0937 |
3.2774 |
2.1710 |
3.1677 |
2.1905 |
3.2084 |
| C4 |
1.4642 |
2.0612 |
2.2970 |
| 2.4354 |
1.5379 |
2.6489 |
1.1049 |
3.2774 |
1.0937 |
3.1677 |
2.1710 |
3.2084 |
2.1905 |
| C5 |
2.3400 |
3.2547 |
1.5379 |
2.4354 |
|
1.5524 |
2.1722 |
2.9386 |
2.2079 |
3.3654 |
1.0926 |
2.1886 |
1.0930 |
2.2156 |
| C6 |
2.3400 |
3.2547 |
2.4354 |
1.5379 |
1.5524 |
| 2.9386 |
2.1722 |
3.3654 |
2.2079 |
2.1886 |
1.0926 |
2.2156 |
1.0930 |
| H7 |
2.1439 |
2.3963 |
1.1049 |
2.6489 |
2.1722 |
2.9386 |
| 2.5232 |
1.7836 |
3.6968 |
3.0330 |
3.8787 |
2.3706 |
3.4142 |
| H8 |
2.1439 |
2.3963 |
2.6489 |
1.1049 |
2.9386 |
2.1722 |
2.5232 |
| 3.6968 |
1.7836 |
3.8787 |
3.0330 |
3.4142 |
2.3706 |
| H9 |
2.1205 |
2.5119 |
1.0937 |
3.2774 |
2.2079 |
3.3654 |
1.7836 |
3.6968 |
| 4.1554 |
2.3962 |
3.9202 |
2.7703 |
4.1972 |
| H10 |
2.1205 |
2.5119 |
3.2774 |
1.0937 |
3.3654 |
2.2079 |
3.6968 |
1.7836 |
4.1554 |
| 3.9202 |
2.3962 |
4.1972 |
2.7703 |
| H11 |
2.8416 |
3.7924 |
2.1710 |
3.1677 |
1.0926 |
2.1886 |
3.0330 |
3.8787 |
2.3962 |
3.9202 |
| 2.3165 |
1.7688 |
2.9447 |
| H12 |
2.8416 |
3.7924 |
3.1677 |
2.1710 |
2.1886 |
1.0926 |
3.8787 |
3.0330 |
3.9202 |
2.3962 |
2.3165 |
| 2.9447 |
1.7688 |
| H13 |
3.2667 |
4.0781 |
2.1905 |
3.2084 |
1.0930 |
2.2156 |
2.3706 |
3.4142 |
2.7703 |
4.1972 |
1.7688 |
2.9447 |
| 2.3926 |
| H14 |
3.2667 |
4.0781 |
3.2084 |
2.1905 |
2.2156 |
1.0930 |
3.4142 |
2.3706 |
4.1972 |
2.7703 |
2.9447 |
1.7688 |
2.3926 |
|
Maximum atom distance is 4.1972Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.392 |
|
N1 |
C4 |
C6 |
102.392 |
|
C3 |
N1 |
C4 |
103.331 |
|
C3 |
C5 |
C6 |
104.010 |
|
C4 |
C6 |
C5 |
104.010 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.375 |
|
N1 |
C3 |
H9 |
111.166 |
|
N1 |
C4 |
H8 |
112.375 |
|
N1 |
C4 |
H10 |
111.166 |
|
H2 |
N1 |
C3 |
111.091 |
|
H2 |
N1 |
C4 |
111.091 |
|
C3 |
C5 |
H11 |
110.085 |
|
C3 |
C5 |
H13 |
111.613 |
|
C4 |
C6 |
H12 |
110.085 |
|
C4 |
C6 |
H14 |
111.613 |
|
C5 |
C3 |
H7 |
109.463 |
|
C5 |
C3 |
H9 |
112.982 |
|
C5 |
C6 |
H12 |
110.467 |
|
C5 |
C6 |
H14 |
112.603 |
|
C6 |
C4 |
H8 |
109.463 |
|
C6 |
C4 |
H10 |
112.982 |
|
C6 |
C5 |
H11 |
110.467 |
|
C6 |
C5 |
H13 |
112.603 |
|
H7 |
C3 |
H9 |
108.433 |
|
H8 |
C4 |
H10 |
108.433 |
|
H11 |
C5 |
H13 |
108.047 |
|
H12 |
C6 |
H14 |
108.047 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.