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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
CID/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5329 |
-1.0926 |
0.0000 |
|
0.0948 |
0.5244 |
-1.0926 |
| H2 |
0.4115 |
-2.0903 |
0.0000 |
|
0.0732 |
0.4049 |
-2.0903 |
| C3 |
-0.1022 |
-0.4666 |
1.1508 |
|
1.1143 |
-0.3052 |
-0.4666 |
| C4 |
-0.1022 |
-0.4666 |
-1.1508 |
|
-1.1506 |
0.1042 |
-0.4666 |
| C5 |
-0.1022 |
1.0187 |
0.7731 |
|
0.7426 |
-0.2380 |
1.0187 |
| C6 |
-0.1022 |
1.0187 |
-0.7731 |
|
-0.7790 |
0.0370 |
1.0187 |
| H7 |
-1.1327 |
-0.8151 |
1.2980 |
|
1.0759 |
-1.3455 |
-0.8151 |
| H8 |
-1.1327 |
-0.8151 |
-1.2980 |
|
-1.4788 |
-0.8838 |
-0.8151 |
| H9 |
0.4539 |
-0.6719 |
2.0626 |
|
2.1105 |
0.0798 |
-0.6719 |
| H10 |
0.4539 |
-0.6719 |
-2.0626 |
|
-1.9490 |
0.8136 |
-0.6719 |
| H11 |
0.7931 |
1.5030 |
1.1539 |
|
1.2766 |
0.5753 |
1.5030 |
| H12 |
0.7931 |
1.5030 |
-1.1539 |
|
-0.9945 |
0.9858 |
1.5030 |
| H13 |
-0.9592 |
1.5404 |
1.1917 |
|
1.0020 |
-1.1559 |
1.5404 |
| H14 |
-0.9592 |
1.5404 |
-1.1917 |
|
-1.3433 |
-0.7320 |
1.5404 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0051 |
1.4559 |
1.4559 |
2.3364 |
2.3364 |
2.1298 |
2.1298 |
2.1066 |
2.1066 |
2.8525 |
2.8525 |
3.2526 |
3.2526 |
| H2 |
1.0051 |
| 2.0554 |
2.0554 |
3.2447 |
3.2447 |
2.3866 |
2.3866 |
2.5036 |
2.5036 |
3.7934 |
3.7934 |
4.0597 |
4.0597 |
| C3 |
1.4559 |
2.0554 |
| 2.3016 |
1.5325 |
2.4305 |
1.0978 |
2.6796 |
1.0876 |
3.2676 |
2.1635 |
3.1611 |
2.1827 |
3.2015 |
| C4 |
1.4559 |
2.0554 |
2.3016 |
| 2.4305 |
1.5325 |
2.6796 |
1.0978 |
3.2676 |
1.0876 |
3.1611 |
2.1635 |
3.2015 |
2.1827 |
| C5 |
2.3364 |
3.2447 |
1.5325 |
2.4305 |
|
1.5462 |
2.1681 |
2.9520 |
2.1978 |
3.3480 |
1.0868 |
2.1794 |
1.0872 |
2.2062 |
| C6 |
2.3364 |
3.2447 |
2.4305 |
1.5325 |
1.5462 |
| 2.9520 |
2.1681 |
3.3480 |
2.1978 |
2.1794 |
1.0868 |
2.2062 |
1.0872 |
| H7 |
2.1298 |
2.3866 |
1.0978 |
2.6796 |
2.1681 |
2.9520 |
| 2.5961 |
1.7671 |
3.7191 |
3.0172 |
3.8852 |
2.3643 |
3.4318 |
| H8 |
2.1298 |
2.3866 |
2.6796 |
1.0978 |
2.9520 |
2.1681 |
2.5961 |
| 3.7191 |
1.7671 |
3.8852 |
3.0172 |
3.4318 |
2.3643 |
| H9 |
2.1066 |
2.5036 |
1.0876 |
3.2676 |
2.1978 |
3.3480 |
1.7671 |
3.7191 |
| 4.1252 |
2.3814 |
3.8976 |
2.7659 |
4.1811 |
| H10 |
2.1066 |
2.5036 |
3.2676 |
1.0876 |
3.3480 |
2.1978 |
3.7191 |
1.7671 |
4.1252 |
| 3.8976 |
2.3814 |
4.1811 |
2.7659 |
| H11 |
2.8525 |
3.7934 |
2.1635 |
3.1611 |
1.0868 |
2.1794 |
3.0172 |
3.8852 |
2.3814 |
3.8976 |
| 2.3079 |
1.7532 |
2.9282 |
| H12 |
2.8525 |
3.7934 |
3.1611 |
2.1635 |
2.1794 |
1.0868 |
3.8852 |
3.0172 |
3.8976 |
2.3814 |
2.3079 |
| 2.9282 |
1.7532 |
| H13 |
3.2526 |
4.0597 |
2.1827 |
3.2015 |
1.0872 |
2.2062 |
2.3643 |
3.4318 |
2.7659 |
4.1811 |
1.7532 |
2.9282 |
| 2.3833 |
| H14 |
3.2526 |
4.0597 |
3.2015 |
2.1827 |
2.2062 |
1.0872 |
3.4318 |
2.3643 |
4.1811 |
2.7659 |
2.9282 |
1.7532 |
2.3833 |
|
Maximum atom distance is 4.1811Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.824 |
|
N1 |
C4 |
C6 |
102.824 |
|
C3 |
N1 |
C4 |
104.457 |
|
C3 |
C5 |
C6 |
104.267 |
|
C4 |
C6 |
C5 |
104.267 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.270 |
|
N1 |
C3 |
H9 |
111.008 |
|
N1 |
C4 |
H8 |
112.270 |
|
N1 |
C4 |
H10 |
111.008 |
|
H2 |
N1 |
C3 |
111.975 |
|
H2 |
N1 |
C4 |
111.975 |
|
C3 |
C5 |
H11 |
110.215 |
|
C3 |
C5 |
H13 |
111.728 |
|
C4 |
C6 |
H12 |
110.215 |
|
C4 |
C6 |
H14 |
111.728 |
|
C5 |
C3 |
H7 |
109.921 |
|
C5 |
C3 |
H9 |
112.929 |
|
C5 |
C6 |
H12 |
110.512 |
|
C5 |
C6 |
H14 |
112.643 |
|
C6 |
C4 |
H8 |
109.921 |
|
C6 |
C4 |
H10 |
112.929 |
|
C6 |
C5 |
H11 |
110.512 |
|
C6 |
C5 |
H13 |
112.643 |
|
H7 |
C3 |
H9 |
107.915 |
|
H8 |
C4 |
H10 |
107.915 |
|
H11 |
C5 |
H13 |
107.499 |
|
H12 |
C6 |
H14 |
107.499 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.