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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
MP2/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5580 |
-1.0813 |
0.0000 |
|
-0.8432 |
0.8771 |
-0.0186 |
| H2 |
0.4462 |
-2.0908 |
0.0000 |
|
-1.0241 |
1.8762 |
-0.0388 |
| C3 |
-0.1075 |
-0.4694 |
1.1504 |
|
-0.0294 |
0.4574 |
-1.1599 |
| C4 |
-0.1075 |
-0.4694 |
-1.1504 |
|
-0.0323 |
0.5035 |
1.1405 |
| C5 |
-0.1075 |
1.0178 |
0.7740 |
|
0.3943 |
-0.9601 |
-0.7544 |
| C6 |
-0.1075 |
1.0178 |
-0.7740 |
|
0.3924 |
-0.9291 |
0.7933 |
| H7 |
-1.1436 |
-0.8193 |
1.2761 |
|
0.8640 |
1.0857 |
-1.2970 |
| H8 |
-1.1436 |
-0.8193 |
-1.2761 |
|
0.8608 |
1.1368 |
1.2546 |
| H9 |
0.4342 |
-0.6795 |
2.0728 |
|
-0.6074 |
0.4858 |
-2.0837 |
| H10 |
0.4342 |
-0.6795 |
-2.0728 |
|
-0.6126 |
0.5688 |
2.0610 |
| H11 |
0.7906 |
1.5006 |
1.1554 |
|
-0.3283 |
-1.6866 |
-1.1222 |
| H12 |
0.7906 |
1.5006 |
-1.1554 |
|
-0.3311 |
-1.6404 |
1.1880 |
| H13 |
-0.9674 |
1.5381 |
1.1939 |
|
1.3674 |
-1.2218 |
-1.1679 |
| H14 |
-0.9674 |
1.5381 |
-1.1939 |
|
1.3645 |
-1.1740 |
1.2193 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0156 |
1.4631 |
1.4631 |
2.3341 |
2.3341 |
2.1430 |
2.1430 |
2.1150 |
2.1150 |
2.8383 |
2.8383 |
3.2578 |
3.2578 |
| H2 |
1.0156 |
| 2.0637 |
2.0637 |
3.2510 |
3.2510 |
2.4026 |
2.4026 |
2.5076 |
2.5076 |
3.7884 |
3.7884 |
4.0734 |
4.0734 |
| C3 |
1.4631 |
2.0637 |
| 2.3009 |
1.5340 |
2.4321 |
1.1008 |
2.6616 |
1.0901 |
3.2751 |
2.1651 |
3.1630 |
2.1843 |
3.2039 |
| C4 |
1.4631 |
2.0637 |
2.3009 |
| 2.4321 |
1.5340 |
2.6616 |
1.1008 |
3.2751 |
1.0901 |
3.1630 |
2.1651 |
3.2039 |
2.1843 |
| C5 |
2.3341 |
3.2510 |
1.5340 |
2.4321 |
|
1.5480 |
2.1680 |
2.9413 |
2.2048 |
3.3583 |
1.0887 |
2.1823 |
1.0893 |
2.2097 |
| C6 |
2.3341 |
3.2510 |
2.4321 |
1.5340 |
1.5480 |
| 2.9413 |
2.1680 |
3.3583 |
2.2048 |
2.1823 |
1.0887 |
2.2097 |
1.0893 |
| H7 |
2.1430 |
2.4026 |
1.1008 |
2.6616 |
2.1680 |
2.9413 |
| 2.5522 |
1.7730 |
3.7045 |
3.0229 |
3.8775 |
2.3653 |
3.4189 |
| H8 |
2.1430 |
2.4026 |
2.6616 |
1.1008 |
2.9413 |
2.1680 |
2.5522 |
| 3.7045 |
1.7730 |
3.8775 |
3.0229 |
3.4189 |
2.3653 |
| H9 |
2.1150 |
2.5076 |
1.0901 |
3.2751 |
2.2048 |
3.3583 |
1.7730 |
3.7045 |
| 4.1455 |
2.3920 |
3.9117 |
2.7667 |
4.1897 |
| H10 |
2.1150 |
2.5076 |
3.2751 |
1.0901 |
3.3583 |
2.2048 |
3.7045 |
1.7730 |
4.1455 |
| 3.9117 |
2.3920 |
4.1897 |
2.7667 |
| H11 |
2.8383 |
3.7884 |
2.1651 |
3.1630 |
1.0887 |
2.1823 |
3.0229 |
3.8775 |
2.3920 |
3.9117 |
| 2.3108 |
1.7588 |
2.9345 |
| H12 |
2.8383 |
3.7884 |
3.1630 |
2.1651 |
2.1823 |
1.0887 |
3.8775 |
3.0229 |
3.9117 |
2.3920 |
2.3108 |
| 2.9345 |
1.7588 |
| H13 |
3.2578 |
4.0734 |
2.1843 |
3.2039 |
1.0893 |
2.2097 |
2.3653 |
3.4189 |
2.7667 |
4.1897 |
1.7588 |
2.9345 |
| 2.3877 |
| H14 |
3.2578 |
4.0734 |
3.2039 |
2.1843 |
2.2097 |
1.0893 |
3.4189 |
2.3653 |
4.1897 |
2.7667 |
2.9345 |
1.7588 |
2.3877 |
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Maximum atom distance is 4.1897Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.271 |
|
N1 |
C4 |
C6 |
102.271 |
|
C3 |
N1 |
C4 |
103.677 |
|
C3 |
C5 |
C6 |
104.204 |
|
C4 |
C6 |
C5 |
104.204 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.637 |
|
N1 |
C3 |
H9 |
111.017 |
|
N1 |
C4 |
H8 |
112.637 |
|
N1 |
C4 |
H10 |
111.017 |
|
H2 |
N1 |
C3 |
111.449 |
|
H2 |
N1 |
C4 |
111.449 |
|
C3 |
C5 |
H11 |
110.123 |
|
C3 |
C5 |
H13 |
111.623 |
|
C4 |
C6 |
H12 |
110.123 |
|
C4 |
C6 |
H14 |
111.623 |
|
C5 |
C3 |
H7 |
109.642 |
|
C5 |
C3 |
H9 |
113.236 |
|
C5 |
C6 |
H12 |
110.506 |
|
C5 |
C6 |
H14 |
112.672 |
|
C6 |
C4 |
H8 |
109.642 |
|
C6 |
C4 |
H10 |
113.236 |
|
C6 |
C5 |
H11 |
110.506 |
|
C6 |
C5 |
H13 |
112.672 |
|
H7 |
C3 |
H9 |
108.050 |
|
H8 |
C4 |
H10 |
108.050 |
|
H11 |
C5 |
H13 |
107.719 |
|
H12 |
C6 |
H14 |
107.719 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.