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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5218 |
-1.1037 |
0.0000 |
|
-1.1773 |
0.0000 |
0.3232 |
| H2 |
0.4007 |
-2.1085 |
0.0000 |
|
-2.1460 |
0.0000 |
0.0302 |
| C3 |
-0.0997 |
-0.4664 |
1.1616 |
|
-0.4422 |
1.1616 |
-0.1789 |
| C4 |
-0.0997 |
-0.4664 |
-1.1616 |
|
-0.4422 |
-1.1616 |
-0.1789 |
| C5 |
-0.0997 |
1.0231 |
0.7766 |
|
1.0249 |
0.7766 |
0.0787 |
| C6 |
-0.0997 |
1.0231 |
-0.7766 |
|
1.0249 |
-0.7766 |
0.0787 |
| H7 |
-1.1339 |
-0.8078 |
1.3285 |
|
-0.5996 |
1.3285 |
-1.2565 |
| H8 |
-1.1339 |
-0.8078 |
-1.3285 |
|
-0.5996 |
-1.3285 |
-1.2565 |
| H9 |
0.4689 |
-0.6722 |
2.0689 |
|
-0.7431 |
2.0689 |
0.3456 |
| H10 |
0.4689 |
-0.6722 |
-2.0689 |
|
-0.7431 |
-2.0689 |
0.3456 |
| H11 |
0.7952 |
1.5132 |
1.1571 |
|
1.3529 |
1.1571 |
1.0449 |
| H12 |
0.7952 |
1.5132 |
-1.1571 |
|
1.3529 |
-1.1571 |
1.0449 |
| H13 |
-0.9603 |
1.5443 |
1.1938 |
|
1.6870 |
1.1938 |
-0.6789 |
| H14 |
-0.9603 |
1.5443 |
-1.1938 |
|
1.6870 |
-1.1938 |
-0.6789 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0120 |
1.4635 |
1.4635 |
2.3479 |
2.3479 |
2.1434 |
2.1434 |
2.1141 |
2.1141 |
2.8744 |
2.8744 |
3.2609 |
3.2609 |
| H2 |
1.0120 |
| 2.0727 |
2.0727 |
3.2650 |
3.2650 |
2.4107 |
2.4107 |
2.5195 |
2.5195 |
3.8224 |
3.8224 |
4.0767 |
4.0767 |
| C3 |
1.4635 |
2.0727 |
| 2.3232 |
1.5385 |
2.4444 |
1.1018 |
2.7179 |
1.0903 |
3.2866 |
2.1726 |
3.1775 |
2.1874 |
3.2143 |
| C4 |
1.4635 |
2.0727 |
2.3232 |
| 2.4444 |
1.5385 |
2.7179 |
1.1018 |
3.2866 |
1.0903 |
3.1775 |
2.1726 |
3.2143 |
2.1874 |
| C5 |
2.3479 |
3.2650 |
1.5385 |
2.4444 |
|
1.5531 |
2.1740 |
2.9754 |
2.2062 |
3.3606 |
1.0890 |
2.1864 |
1.0892 |
2.2124 |
| C6 |
2.3479 |
3.2650 |
2.4444 |
1.5385 |
1.5531 |
| 2.9754 |
2.1740 |
3.3606 |
2.2062 |
2.1864 |
1.0890 |
2.2124 |
1.0892 |
| H7 |
2.1434 |
2.4107 |
1.1018 |
2.7179 |
2.1740 |
2.9754 |
| 2.6570 |
1.7708 |
3.7590 |
3.0229 |
3.9098 |
2.3623 |
3.4532 |
| H8 |
2.1434 |
2.4107 |
2.7179 |
1.1018 |
2.9754 |
2.1740 |
2.6570 |
| 3.7590 |
1.7708 |
3.9098 |
3.0229 |
3.4532 |
2.3623 |
| H9 |
2.1141 |
2.5195 |
1.0903 |
3.2866 |
2.2062 |
3.3606 |
1.7708 |
3.7590 |
| 4.1378 |
2.3903 |
3.9101 |
2.7787 |
4.1953 |
| H10 |
2.1141 |
2.5195 |
3.2866 |
1.0903 |
3.3606 |
2.2062 |
3.7590 |
1.7708 |
4.1378 |
| 3.9101 |
2.3903 |
4.1953 |
2.7787 |
| H11 |
2.8744 |
3.8224 |
2.1726 |
3.1775 |
1.0890 |
2.1864 |
3.0229 |
3.9098 |
2.3903 |
3.9101 |
| 2.3141 |
1.7562 |
2.9342 |
| H12 |
2.8744 |
3.8224 |
3.1775 |
2.1726 |
2.1864 |
1.0890 |
3.9098 |
3.0229 |
3.9101 |
2.3903 |
2.3141 |
| 2.9342 |
1.7562 |
| H13 |
3.2609 |
4.0767 |
2.1874 |
3.2143 |
1.0892 |
2.2124 |
2.3623 |
3.4532 |
2.7787 |
4.1953 |
1.7562 |
2.9342 |
| 2.3876 |
| H14 |
3.2609 |
4.0767 |
3.2143 |
2.1874 |
2.2124 |
1.0892 |
3.4532 |
2.3623 |
4.1953 |
2.7787 |
2.9342 |
1.7562 |
2.3876 |
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Maximum atom distance is 4.1953Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.883 |
|
N1 |
C4 |
C6 |
102.883 |
|
C3 |
N1 |
C4 |
105.070 |
|
C3 |
C5 |
C6 |
104.494 |
|
C4 |
C6 |
C5 |
104.494 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.580 |
|
N1 |
C3 |
H9 |
110.906 |
|
N1 |
C4 |
H8 |
112.580 |
|
N1 |
C4 |
H10 |
110.906 |
|
H2 |
N1 |
C3 |
112.427 |
|
H2 |
N1 |
C4 |
112.427 |
|
C3 |
C5 |
H11 |
110.383 |
|
C3 |
C5 |
H13 |
111.555 |
|
C4 |
C6 |
H12 |
110.383 |
|
C4 |
C6 |
H14 |
111.555 |
|
C5 |
C3 |
H7 |
109.748 |
|
C5 |
C3 |
H9 |
113.012 |
|
C5 |
C6 |
H12 |
110.451 |
|
C5 |
C6 |
H14 |
112.525 |
|
C6 |
C4 |
H8 |
109.748 |
|
C6 |
C4 |
H10 |
113.012 |
|
C6 |
C5 |
H11 |
110.451 |
|
C6 |
C5 |
H13 |
112.525 |
|
H7 |
C3 |
H9 |
107.759 |
|
H8 |
C4 |
H10 |
107.759 |
|
H11 |
C5 |
H13 |
107.465 |
|
H12 |
C6 |
H14 |
107.465 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.