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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5721 |
-1.0794 |
0.0000 |
|
0.1031 |
0.5627 |
-1.0794 |
| H2 |
0.4472 |
-2.0954 |
0.0000 |
|
0.0806 |
0.4398 |
-2.0954 |
| C3 |
-0.1096 |
-0.4741 |
1.1486 |
|
1.1101 |
-0.3148 |
-0.4741 |
| C4 |
-0.1096 |
-0.4741 |
-1.1486 |
|
-1.1496 |
0.0992 |
-0.4741 |
| C5 |
-0.1096 |
1.0219 |
0.7778 |
|
0.7453 |
-0.2480 |
1.0219 |
| C6 |
-0.1096 |
1.0219 |
-0.7778 |
|
-0.7848 |
0.0324 |
1.0219 |
| H7 |
-1.1595 |
-0.8291 |
1.2614 |
|
1.0318 |
-1.3678 |
-0.8291 |
| H8 |
-1.1595 |
-0.8291 |
-1.2614 |
|
-1.4498 |
-0.9131 |
-0.8291 |
| H9 |
0.4262 |
-0.6885 |
2.0878 |
|
2.1305 |
0.0429 |
-0.6885 |
| H10 |
0.4262 |
-0.6885 |
-2.0878 |
|
-1.9768 |
0.7955 |
-0.6885 |
| H11 |
0.8008 |
1.5074 |
1.1634 |
|
1.2887 |
0.5780 |
1.5074 |
| H12 |
0.8008 |
1.5074 |
-1.1634 |
|
-1.0000 |
0.9974 |
1.5074 |
| H13 |
-0.9783 |
1.5486 |
1.2043 |
|
1.0082 |
-1.1793 |
1.5486 |
| H14 |
-0.9783 |
1.5486 |
-1.2043 |
|
-1.3609 |
-0.7452 |
1.5486 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0237 |
1.4664 |
1.4664 |
2.3420 |
2.3420 |
2.1569 |
2.1569 |
2.1291 |
2.1291 |
2.8455 |
2.8455 |
3.2803 |
3.2803 |
| H2 |
1.0237 |
| 2.0636 |
2.0636 |
3.2608 |
3.2608 |
2.4034 |
2.4034 |
2.5177 |
2.5177 |
3.8025 |
3.8025 |
4.0941 |
4.0941 |
| C3 |
1.4664 |
2.0636 |
| 2.2973 |
1.5412 |
2.4390 |
1.1140 |
2.6527 |
1.1023 |
3.2875 |
2.1806 |
3.1781 |
2.2020 |
3.2221 |
| C4 |
1.4664 |
2.0636 |
2.2973 |
| 2.4390 |
1.5412 |
2.6527 |
1.1140 |
3.2875 |
1.1023 |
3.1781 |
2.1806 |
3.2221 |
2.2020 |
| C5 |
2.3420 |
3.2608 |
1.5412 |
2.4390 |
|
1.5555 |
2.1823 |
2.9473 |
2.2201 |
3.3799 |
1.1015 |
2.1983 |
1.1018 |
2.2272 |
| C6 |
2.3420 |
3.2608 |
2.4390 |
1.5412 |
1.5555 |
| 2.9473 |
2.1823 |
3.3799 |
2.2201 |
2.1983 |
1.1015 |
2.2272 |
1.1018 |
| H7 |
2.1569 |
2.4034 |
1.1140 |
2.6527 |
2.1823 |
2.9473 |
| 2.5229 |
1.7936 |
3.7083 |
3.0515 |
3.8963 |
2.3853 |
3.4302 |
| H8 |
2.1569 |
2.4034 |
2.6527 |
1.1140 |
2.9473 |
2.1823 |
2.5229 |
| 3.7083 |
1.7936 |
3.8963 |
3.0515 |
3.4302 |
2.3853 |
| H9 |
2.1291 |
2.5177 |
1.1023 |
3.2875 |
2.2201 |
3.3799 |
1.7936 |
3.7083 |
| 4.1757 |
2.4118 |
3.9411 |
2.7853 |
4.2208 |
| H10 |
2.1291 |
2.5177 |
3.2875 |
1.1023 |
3.3799 |
2.2201 |
3.7083 |
1.7936 |
4.1757 |
| 3.9411 |
2.4118 |
4.2208 |
2.7853 |
| H11 |
2.8455 |
3.8025 |
2.1806 |
3.1781 |
1.1015 |
2.1983 |
3.0515 |
3.8963 |
2.4118 |
3.9411 |
| 2.3267 |
1.7800 |
2.9619 |
| H12 |
2.8455 |
3.8025 |
3.1781 |
2.1806 |
2.1983 |
1.1015 |
3.8963 |
3.0515 |
3.9411 |
2.4118 |
2.3267 |
| 2.9619 |
1.7800 |
| H13 |
3.2803 |
4.0941 |
2.2020 |
3.2221 |
1.1018 |
2.2272 |
2.3853 |
3.4302 |
2.7853 |
4.2208 |
1.7800 |
2.9619 |
| 2.4086 |
| H14 |
3.2803 |
4.0941 |
3.2221 |
2.2020 |
2.2272 |
1.1018 |
3.4302 |
2.3853 |
4.2208 |
2.7853 |
2.9619 |
1.7800 |
2.4086 |
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Maximum atom distance is 4.2208Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.248 |
|
N1 |
C4 |
C6 |
102.248 |
|
C3 |
N1 |
C4 |
103.124 |
|
C3 |
C5 |
C6 |
103.925 |
|
C4 |
C6 |
C5 |
103.925 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.697 |
|
N1 |
C3 |
H9 |
111.169 |
|
N1 |
C4 |
H8 |
112.697 |
|
N1 |
C4 |
H10 |
111.169 |
|
H2 |
N1 |
C3 |
110.668 |
|
H2 |
N1 |
C4 |
110.668 |
|
C3 |
C5 |
H11 |
110.094 |
|
C3 |
C5 |
H13 |
111.767 |
|
C4 |
C6 |
H12 |
110.094 |
|
C4 |
C6 |
H14 |
111.767 |
|
C5 |
C3 |
H7 |
109.493 |
|
C5 |
C3 |
H9 |
113.192 |
|
C5 |
C6 |
H12 |
110.493 |
|
C5 |
C6 |
H14 |
112.775 |
|
C6 |
C4 |
H8 |
109.493 |
|
C6 |
C4 |
H10 |
113.192 |
|
C6 |
C5 |
H11 |
110.493 |
|
C6 |
C5 |
H13 |
112.775 |
|
H7 |
C3 |
H9 |
108.050 |
|
H8 |
C4 |
H10 |
108.050 |
|
H11 |
C5 |
H13 |
107.784 |
|
H12 |
C6 |
H14 |
107.784 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.