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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
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5263 |
-1.0999 |
0.0000 |
|
-1.1748 |
0.0000 |
0.3266 |
| H2 |
0.4002 |
-2.1028 |
0.0000 |
|
-2.1404 |
0.0000 |
0.0276 |
| C3 |
-0.1002 |
-0.4646 |
1.1550 |
|
-0.4400 |
1.1550 |
-0.1796 |
| C4 |
-0.1002 |
-0.4646 |
-1.1550 |
|
-0.4400 |
-1.1550 |
-0.1796 |
| C5 |
-0.1002 |
1.0206 |
0.7735 |
|
1.0224 |
0.7735 |
0.0792 |
| C6 |
-0.1002 |
1.0206 |
-0.7735 |
|
1.0224 |
-0.7735 |
0.0792 |
| H7 |
-1.1344 |
-0.8094 |
1.3026 |
|
-0.5993 |
1.3026 |
-1.2582 |
| H8 |
-1.1344 |
-0.8094 |
-1.3026 |
|
-0.5993 |
-1.3026 |
-1.2582 |
| H9 |
0.4572 |
-0.6730 |
2.0676 |
|
-0.7424 |
2.0676 |
0.3329 |
| H10 |
0.4572 |
-0.6730 |
-2.0676 |
|
-0.7424 |
-2.0676 |
0.3329 |
| H11 |
0.7968 |
1.5050 |
1.1545 |
|
1.3431 |
1.1545 |
1.0469 |
| H12 |
0.7968 |
1.5050 |
-1.1545 |
|
1.3431 |
-1.1545 |
1.0469 |
| H13 |
-0.9595 |
1.5421 |
1.1916 |
|
1.6858 |
1.1916 |
-0.6760 |
| H14 |
-0.9595 |
1.5421 |
-1.1916 |
|
1.6858 |
-1.1916 |
-0.6760 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0109 |
1.4595 |
1.4595 |
2.3425 |
2.3425 |
2.1306 |
2.1306 |
2.1123 |
2.1123 |
2.8621 |
2.8621 |
3.2569 |
3.2569 |
| H2 |
1.0109 |
| 2.0660 |
2.0660 |
3.2565 |
3.2565 |
2.3926 |
2.3926 |
2.5144 |
2.5144 |
3.8088 |
3.8088 |
4.0687 |
4.0687 |
| C3 |
1.4595 |
2.0660 |
| 2.3100 |
1.5333 |
2.4341 |
1.1002 |
2.6886 |
1.0895 |
3.2770 |
2.1642 |
3.1651 |
2.1832 |
3.2049 |
| C4 |
1.4595 |
2.0660 |
2.3100 |
| 2.4341 |
1.5333 |
2.6886 |
1.1002 |
3.2770 |
1.0895 |
3.1651 |
2.1642 |
3.2049 |
2.1832 |
| C5 |
2.3425 |
3.2565 |
1.5333 |
2.4341 |
|
1.5471 |
2.1676 |
2.9545 |
2.2031 |
3.3542 |
1.0883 |
2.1810 |
1.0886 |
2.2073 |
| C6 |
2.3425 |
3.2565 |
2.4341 |
1.5333 |
1.5471 |
| 2.9545 |
2.1676 |
3.3542 |
2.2031 |
2.1810 |
1.0883 |
2.2073 |
1.0886 |
| H7 |
2.1306 |
2.3926 |
1.1002 |
2.6886 |
2.1676 |
2.9545 |
| 2.6053 |
1.7712 |
3.7296 |
3.0180 |
3.8890 |
2.3607 |
3.4324 |
| H8 |
2.1306 |
2.3926 |
2.6886 |
1.1002 |
2.9545 |
2.1676 |
2.6053 |
| 3.7296 |
1.7712 |
3.8890 |
3.0180 |
3.4324 |
2.3607 |
| H9 |
2.1123 |
2.5144 |
1.0895 |
3.2770 |
2.2031 |
3.3542 |
1.7712 |
3.7296 |
| 4.1351 |
2.3860 |
3.9040 |
2.7715 |
4.1876 |
| H10 |
2.1123 |
2.5144 |
3.2770 |
1.0895 |
3.3542 |
2.2031 |
3.7296 |
1.7712 |
4.1351 |
| 3.9040 |
2.3860 |
4.1876 |
2.7715 |
| H11 |
2.8621 |
3.8088 |
2.1642 |
3.1651 |
1.0883 |
2.1810 |
3.0180 |
3.8890 |
2.3860 |
3.9040 |
| 2.3090 |
1.7571 |
2.9309 |
| H12 |
2.8621 |
3.8088 |
3.1651 |
2.1642 |
2.1810 |
1.0883 |
3.8890 |
3.0180 |
3.9040 |
2.3860 |
2.3090 |
| 2.9309 |
1.7571 |
| H13 |
3.2569 |
4.0687 |
2.1832 |
3.2049 |
1.0886 |
2.2073 |
2.3607 |
3.4324 |
2.7715 |
4.1876 |
1.7571 |
2.9309 |
| 2.3831 |
| H14 |
3.2569 |
4.0687 |
3.2049 |
2.1832 |
2.2073 |
1.0886 |
3.4324 |
2.3607 |
4.1876 |
2.7715 |
2.9309 |
1.7571 |
2.3831 |
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Maximum atom distance is 4.1876Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.989 |
|
N1 |
C4 |
C6 |
102.989 |
|
C3 |
N1 |
C4 |
104.626 |
|
C3 |
C5 |
C6 |
104.404 |
|
C4 |
C6 |
C5 |
104.404 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
111.918 |
|
N1 |
C3 |
H9 |
111.097 |
|
N1 |
C4 |
H8 |
111.918 |
|
N1 |
C4 |
H10 |
111.097 |
|
H2 |
N1 |
C3 |
112.230 |
|
H2 |
N1 |
C4 |
112.230 |
|
C3 |
C5 |
H11 |
110.124 |
|
C3 |
C5 |
H13 |
111.624 |
|
C4 |
C6 |
H12 |
110.124 |
|
C4 |
C6 |
H14 |
111.624 |
|
C5 |
C3 |
H7 |
109.695 |
|
C5 |
C3 |
H9 |
113.185 |
|
C5 |
C6 |
H12 |
110.491 |
|
C5 |
C6 |
H14 |
112.581 |
|
C6 |
C4 |
H8 |
109.695 |
|
C6 |
C4 |
H10 |
113.185 |
|
C6 |
C5 |
H11 |
110.491 |
|
C6 |
C5 |
H13 |
112.581 |
|
H7 |
C3 |
H9 |
107.973 |
|
H8 |
C4 |
H10 |
107.973 |
|
H11 |
C5 |
H13 |
107.632 |
|
H12 |
C6 |
H14 |
107.632 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.