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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5370 |
-1.0903 |
0.0000 |
|
-1.1705 |
0.0000 |
0.3271 |
| H2 |
0.4309 |
-2.0982 |
0.0000 |
|
-2.1417 |
0.0000 |
0.0374 |
| C3 |
-0.1033 |
-0.4676 |
1.1537 |
|
-0.4406 |
1.1537 |
-0.1876 |
| C4 |
-0.1033 |
-0.4676 |
-1.1537 |
|
-0.4406 |
-1.1537 |
-0.1876 |
| C5 |
-0.1033 |
1.0186 |
0.7741 |
|
1.0203 |
0.7741 |
0.0860 |
| C6 |
-0.1033 |
1.0186 |
-0.7741 |
|
1.0203 |
-0.7741 |
0.0860 |
| H7 |
-1.1387 |
-0.8125 |
1.3012 |
|
-0.5890 |
1.3012 |
-1.2688 |
| H8 |
-1.1387 |
-0.8125 |
-1.3012 |
|
-0.5890 |
-1.3012 |
-1.2688 |
| H9 |
0.4573 |
-0.6679 |
2.0674 |
|
-0.7407 |
2.0674 |
0.3265 |
| H10 |
0.4573 |
-0.6679 |
-2.0674 |
|
-0.7407 |
-2.0674 |
0.3265 |
| H11 |
0.7938 |
1.5041 |
1.1567 |
|
1.3323 |
1.1567 |
1.0571 |
| H12 |
0.7938 |
1.5041 |
-1.1567 |
|
1.3323 |
-1.1567 |
1.0571 |
| H13 |
-0.9677 |
1.5355 |
1.1901 |
|
1.6874 |
1.1901 |
-0.6686 |
| H14 |
-0.9677 |
1.5355 |
-1.1901 |
|
1.6874 |
-1.1901 |
-0.6686 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0135 |
1.4590 |
1.4590 |
2.3360 |
2.3360 |
2.1397 |
2.1397 |
2.1116 |
2.1116 |
2.8521 |
2.8521 |
3.2520 |
3.2520 |
| H2 |
1.0135 |
| 2.0676 |
2.0676 |
3.2557 |
3.2557 |
2.4104 |
2.4104 |
2.5141 |
2.5141 |
3.8008 |
3.8008 |
4.0714 |
4.0714 |
| C3 |
1.4590 |
2.0676 |
| 2.3073 |
1.5340 |
2.4342 |
1.1013 |
2.6865 |
1.0905 |
3.2756 |
2.1662 |
3.1670 |
2.1820 |
3.2021 |
| C4 |
1.4590 |
2.0676 |
2.3073 |
| 2.4342 |
1.5340 |
2.6865 |
1.1013 |
3.2756 |
1.0905 |
3.1670 |
2.1662 |
3.2021 |
2.1820 |
| C5 |
2.3360 |
3.2557 |
1.5340 |
2.4342 |
|
1.5482 |
2.1686 |
2.9550 |
2.1980 |
3.3515 |
1.0894 |
2.1836 |
1.0897 |
2.2074 |
| C6 |
2.3360 |
3.2557 |
2.4342 |
1.5340 |
1.5482 |
| 2.9550 |
2.1686 |
3.3515 |
2.1980 |
2.1836 |
1.0894 |
2.2074 |
1.0897 |
| H7 |
2.1397 |
2.4104 |
1.1013 |
2.6865 |
2.1686 |
2.9550 |
| 2.6024 |
1.7763 |
3.7304 |
3.0203 |
3.8913 |
2.3568 |
3.4277 |
| H8 |
2.1397 |
2.4104 |
2.6865 |
1.1013 |
2.9550 |
2.1686 |
2.6024 |
| 3.7304 |
1.7763 |
3.8913 |
3.0203 |
3.4277 |
2.3568 |
| H9 |
2.1116 |
2.5141 |
1.0905 |
3.2756 |
2.1980 |
3.3515 |
1.7763 |
3.7304 |
| 4.1348 |
2.3791 |
3.9020 |
2.7668 |
4.1829 |
| H10 |
2.1116 |
2.5141 |
3.2756 |
1.0905 |
3.3515 |
2.1980 |
3.7304 |
1.7763 |
4.1348 |
| 3.9020 |
2.3791 |
4.1829 |
2.7668 |
| H11 |
2.8521 |
3.8008 |
2.1662 |
3.1670 |
1.0894 |
2.1836 |
3.0203 |
3.8913 |
2.3791 |
3.9020 |
| 2.3134 |
1.7622 |
2.9346 |
| H12 |
2.8521 |
3.8008 |
3.1670 |
2.1662 |
2.1836 |
1.0894 |
3.8913 |
3.0203 |
3.9020 |
2.3791 |
2.3134 |
| 2.9346 |
1.7622 |
| H13 |
3.2520 |
4.0714 |
2.1820 |
3.2021 |
1.0897 |
2.2074 |
2.3568 |
3.4277 |
2.7668 |
4.1829 |
1.7622 |
2.9346 |
| 2.3803 |
| H14 |
3.2520 |
4.0714 |
3.2021 |
2.1820 |
2.2074 |
1.0897 |
3.4277 |
2.3568 |
4.1829 |
2.7668 |
2.9346 |
1.7622 |
2.3803 |
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Maximum atom distance is 4.1829Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.582 |
|
N1 |
C4 |
C6 |
102.582 |
|
C3 |
N1 |
C4 |
104.510 |
|
C3 |
C5 |
C6 |
104.327 |
|
C4 |
C6 |
C5 |
104.327 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.639 |
|
N1 |
C3 |
H9 |
111.013 |
|
N1 |
C4 |
H8 |
112.639 |
|
N1 |
C4 |
H10 |
111.013 |
|
H2 |
N1 |
C3 |
112.241 |
|
H2 |
N1 |
C4 |
112.241 |
|
C3 |
C5 |
H11 |
110.171 |
|
C3 |
C5 |
H13 |
111.410 |
|
C4 |
C6 |
H12 |
110.171 |
|
C4 |
C6 |
H14 |
111.410 |
|
C5 |
C3 |
H7 |
109.665 |
|
C5 |
C3 |
H9 |
112.660 |
|
C5 |
C6 |
H12 |
110.561 |
|
C5 |
C6 |
H14 |
112.446 |
|
C6 |
C4 |
H8 |
109.665 |
|
C6 |
C4 |
H10 |
112.660 |
|
C6 |
C5 |
H11 |
110.561 |
|
C6 |
C5 |
H13 |
112.446 |
|
H7 |
C3 |
H9 |
108.274 |
|
H8 |
C4 |
H10 |
108.274 |
|
H11 |
C5 |
H13 |
107.928 |
|
H12 |
C6 |
H14 |
107.928 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.