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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
HF/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5059 |
-1.1023 |
0.0000 |
|
-1.1716 |
0.0000 |
0.3136 |
| H2 |
0.3942 |
-2.0927 |
0.0000 |
|
-2.1292 |
0.0000 |
0.0373 |
| C3 |
-0.0969 |
-0.4645 |
1.1564 |
|
-0.4416 |
1.1564 |
-0.1735 |
| C4 |
-0.0969 |
-0.4645 |
-1.1564 |
|
-0.4416 |
-1.1564 |
-0.1735 |
| C5 |
-0.0969 |
1.0201 |
0.7738 |
|
1.0219 |
0.7738 |
0.0757 |
| C6 |
-0.0969 |
1.0201 |
-0.7738 |
|
1.0219 |
-0.7738 |
0.0757 |
| H7 |
-1.1199 |
-0.8058 |
1.3267 |
|
-0.6064 |
1.3267 |
-1.2393 |
| H8 |
-1.1199 |
-0.8058 |
-1.3267 |
|
-0.6064 |
-1.3267 |
-1.2393 |
| H9 |
0.4725 |
-0.6686 |
2.0536 |
|
-0.7384 |
2.0536 |
0.3536 |
| H10 |
0.4725 |
-0.6686 |
-2.0536 |
|
-0.7384 |
-2.0536 |
0.3536 |
| H11 |
0.7933 |
1.5053 |
1.1507 |
|
1.3508 |
1.1507 |
1.0347 |
| H12 |
0.7933 |
1.5053 |
-1.1507 |
|
1.3508 |
-1.1507 |
1.0347 |
| H13 |
-0.9505 |
1.5396 |
1.1888 |
|
1.6773 |
1.1888 |
-0.6785 |
| H14 |
-0.9505 |
1.5396 |
-1.1888 |
|
1.6773 |
-1.1888 |
-0.6785 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
0.9966 |
1.4517 |
1.4517 |
2.3382 |
2.3382 |
2.1193 |
2.1193 |
2.0992 |
2.0992 |
2.8647 |
2.8647 |
3.2426 |
3.2426 |
| H2 |
0.9966 |
| 2.0566 |
2.0566 |
3.2449 |
3.2449 |
2.3893 |
2.3893 |
2.5003 |
2.5003 |
3.7985 |
3.7985 |
4.0516 |
4.0516 |
| C3 |
1.4517 |
2.0566 |
| 2.3128 |
1.5331 |
2.4351 |
1.0918 |
2.7072 |
1.0821 |
3.2665 |
2.1616 |
3.1615 |
2.1785 |
3.2008 |
| C4 |
1.4517 |
2.0566 |
2.3128 |
| 2.4351 |
1.5331 |
2.7072 |
1.0918 |
3.2665 |
1.0821 |
3.1615 |
2.1616 |
3.2008 |
2.1785 |
| C5 |
2.3382 |
3.2449 |
1.5331 |
2.4351 |
|
1.5476 |
2.1648 |
2.9653 |
2.1941 |
3.3422 |
1.0816 |
2.1752 |
1.0820 |
2.2023 |
| C6 |
2.3382 |
3.2449 |
2.4351 |
1.5331 |
1.5476 |
| 2.9653 |
2.1648 |
3.3422 |
2.1941 |
2.1752 |
1.0816 |
2.2023 |
1.0820 |
| H7 |
2.1193 |
2.3893 |
1.0918 |
2.7072 |
2.1648 |
2.9653 |
| 2.6534 |
1.7558 |
3.7392 |
3.0054 |
3.8909 |
2.3556 |
3.4435 |
| H8 |
2.1193 |
2.3893 |
2.7072 |
1.0918 |
2.9653 |
2.1648 |
2.6534 |
| 3.7392 |
1.7558 |
3.8909 |
3.0054 |
3.4435 |
2.3556 |
| H9 |
2.0992 |
2.5003 |
1.0821 |
3.2665 |
2.1941 |
3.3422 |
1.7558 |
3.7392 |
| 4.1072 |
2.3757 |
3.8854 |
2.7657 |
4.1730 |
| H10 |
2.0992 |
2.5003 |
3.2665 |
1.0821 |
3.3422 |
2.1941 |
3.7392 |
1.7558 |
4.1072 |
| 3.8854 |
2.3757 |
4.1730 |
2.7657 |
| H11 |
2.8647 |
3.7985 |
2.1616 |
3.1615 |
1.0816 |
2.1752 |
3.0054 |
3.8909 |
2.3757 |
3.8854 |
| 2.3014 |
1.7445 |
2.9181 |
| H12 |
2.8647 |
3.7985 |
3.1615 |
2.1616 |
2.1752 |
1.0816 |
3.8909 |
3.0054 |
3.8854 |
2.3757 |
2.3014 |
| 2.9181 |
1.7445 |
| H13 |
3.2426 |
4.0516 |
2.1785 |
3.2008 |
1.0820 |
2.2023 |
2.3556 |
3.4435 |
2.7657 |
4.1730 |
1.7445 |
2.9181 |
| 2.3776 |
| H14 |
3.2426 |
4.0516 |
3.2008 |
2.1785 |
2.2023 |
1.0820 |
3.4435 |
2.3556 |
4.1730 |
2.7657 |
2.9181 |
1.7445 |
2.3776 |
|
Maximum atom distance is 4.1730Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
103.102 |
|
N1 |
C4 |
C6 |
103.102 |
|
C3 |
N1 |
C4 |
105.608 |
|
C3 |
C5 |
C6 |
104.451 |
|
C4 |
C6 |
C5 |
104.451 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.083 |
|
N1 |
C3 |
H9 |
111.045 |
|
N1 |
C4 |
H8 |
112.083 |
|
N1 |
C4 |
H10 |
111.045 |
|
H2 |
N1 |
C3 |
112.960 |
|
H2 |
N1 |
C4 |
112.960 |
|
C3 |
C5 |
H11 |
110.328 |
|
C3 |
C5 |
H13 |
111.667 |
|
C4 |
C6 |
H12 |
110.328 |
|
C4 |
C6 |
H14 |
111.667 |
|
C5 |
C3 |
H7 |
109.979 |
|
C5 |
C3 |
H9 |
112.929 |
|
C5 |
C6 |
H12 |
110.393 |
|
C5 |
C6 |
H14 |
112.555 |
|
C6 |
C4 |
H8 |
109.979 |
|
C6 |
C4 |
H10 |
112.929 |
|
C6 |
C5 |
H11 |
110.393 |
|
C6 |
C5 |
H13 |
112.555 |
|
H7 |
C3 |
H9 |
107.743 |
|
H8 |
C4 |
H10 |
107.743 |
|
H11 |
C5 |
H13 |
107.474 |
|
H12 |
C6 |
H14 |
107.474 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.