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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
QCISD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5530 |
-1.0925 |
0.0000 |
|
-0.1844 |
-1.0768 |
0.5530 |
| H2 |
0.4181 |
-2.0988 |
0.0000 |
|
-0.3542 |
-2.0687 |
0.4181 |
| C3 |
-0.1055 |
-0.4710 |
1.1545 |
|
1.0584 |
-0.6591 |
-0.1055 |
| C4 |
-0.1055 |
-0.4710 |
-1.1545 |
|
-1.2174 |
-0.2694 |
-0.1055 |
| C5 |
-0.1055 |
1.0239 |
0.7779 |
|
0.9395 |
0.8779 |
-0.1055 |
| C6 |
-0.1055 |
1.0239 |
-0.7779 |
|
-0.5939 |
1.1405 |
-0.1055 |
| H7 |
-1.1470 |
-0.8209 |
1.2830 |
|
1.1261 |
-1.0256 |
-1.1470 |
| H8 |
-1.1470 |
-0.8209 |
-1.2830 |
|
-1.4032 |
-0.5925 |
-1.1470 |
| H9 |
0.4433 |
-0.6782 |
2.0795 |
|
1.9352 |
-1.0194 |
0.4433 |
| H10 |
0.4433 |
-0.6782 |
-2.0795 |
|
-2.1641 |
-0.3175 |
0.4433 |
| H11 |
0.7975 |
1.5100 |
1.1608 |
|
1.3990 |
1.2924 |
0.7975 |
| H12 |
0.7975 |
1.5100 |
-1.1608 |
|
-0.8893 |
1.6842 |
0.7975 |
| H13 |
-0.9721 |
1.5448 |
1.1980 |
|
1.4415 |
1.3204 |
-0.9721 |
| H14 |
-0.9721 |
1.5448 |
-1.1980 |
|
-0.9201 |
1.7249 |
-0.9721 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0153 |
1.4672 |
1.4672 |
2.3490 |
2.3490 |
2.1470 |
2.1470 |
2.1232 |
2.1232 |
2.8601 |
2.8601 |
3.2736 |
3.2736 |
| H2 |
1.0153 |
| 2.0632 |
2.0632 |
3.2604 |
3.2604 |
2.3935 |
2.3935 |
2.5185 |
2.5185 |
3.8098 |
3.8098 |
4.0797 |
4.0797 |
| C3 |
1.4672 |
2.0632 |
| 2.3090 |
1.5416 |
2.4431 |
1.1062 |
2.6737 |
1.0953 |
3.2867 |
2.1771 |
3.1781 |
2.1946 |
3.2169 |
| C4 |
1.4672 |
2.0632 |
2.3090 |
| 2.4431 |
1.5416 |
2.6737 |
1.1062 |
3.2867 |
1.0953 |
3.1781 |
2.1771 |
3.2169 |
2.1946 |
| C5 |
2.3490 |
3.2604 |
1.5416 |
2.4431 |
|
1.5557 |
2.1778 |
2.9555 |
2.2118 |
3.3708 |
1.0947 |
2.1932 |
1.0949 |
2.2196 |
| C6 |
2.3490 |
3.2604 |
2.4431 |
1.5416 |
1.5557 |
| 2.9555 |
2.1778 |
3.3708 |
2.2118 |
2.1932 |
1.0947 |
2.2196 |
1.0949 |
| H7 |
2.1470 |
2.3935 |
1.1062 |
2.6737 |
2.1778 |
2.9555 |
| 2.5660 |
1.7843 |
3.7223 |
3.0379 |
3.8969 |
2.3737 |
3.4326 |
| H8 |
2.1470 |
2.3935 |
2.6737 |
1.1062 |
2.9555 |
2.1778 |
2.5660 |
| 3.7223 |
1.7843 |
3.8969 |
3.0379 |
3.4326 |
2.3737 |
| H9 |
2.1232 |
2.5185 |
1.0953 |
3.2867 |
2.2118 |
3.3708 |
1.7843 |
3.7223 |
| 4.1590 |
2.3995 |
3.9259 |
2.7788 |
4.2056 |
| H10 |
2.1232 |
2.5185 |
3.2867 |
1.0953 |
3.3708 |
2.2118 |
3.7223 |
1.7843 |
4.1590 |
| 3.9259 |
2.3995 |
4.2056 |
2.7788 |
| H11 |
2.8601 |
3.8098 |
2.1771 |
3.1781 |
1.0947 |
2.1932 |
3.0379 |
3.8969 |
2.3995 |
3.9259 |
| 2.3216 |
1.7704 |
2.9490 |
| H12 |
2.8601 |
3.8098 |
3.1781 |
2.1771 |
2.1932 |
1.0947 |
3.8969 |
3.0379 |
3.9259 |
2.3995 |
2.3216 |
| 2.9490 |
1.7704 |
| H13 |
3.2736 |
4.0797 |
2.1946 |
3.2169 |
1.0949 |
2.2196 |
2.3737 |
3.4326 |
2.7788 |
4.2056 |
1.7704 |
2.9490 |
| 2.3960 |
| H14 |
3.2736 |
4.0797 |
3.2169 |
2.1946 |
2.2196 |
1.0949 |
3.4326 |
2.3737 |
4.2056 |
2.7788 |
2.9490 |
1.7704 |
2.3960 |
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Maximum atom distance is 4.2056Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.621 |
|
N1 |
C4 |
C6 |
102.621 |
|
C3 |
N1 |
C4 |
103.787 |
|
C3 |
C5 |
C6 |
104.141 |
|
C4 |
C6 |
C5 |
104.141 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.334 |
|
N1 |
C3 |
H9 |
111.072 |
|
N1 |
C4 |
H8 |
112.334 |
|
N1 |
C4 |
H10 |
111.072 |
|
H2 |
N1 |
C3 |
111.114 |
|
H2 |
N1 |
C4 |
111.114 |
|
C3 |
C5 |
H11 |
110.189 |
|
C3 |
C5 |
H13 |
111.568 |
|
C4 |
C6 |
H12 |
110.189 |
|
C4 |
C6 |
H14 |
111.568 |
|
C5 |
C3 |
H7 |
109.579 |
|
C5 |
C3 |
H9 |
112.939 |
|
C5 |
C6 |
H12 |
110.474 |
|
C5 |
C6 |
H14 |
112.563 |
|
C6 |
C4 |
H8 |
109.579 |
|
C6 |
C4 |
H10 |
112.939 |
|
C6 |
C5 |
H11 |
110.474 |
|
C6 |
C5 |
H13 |
112.563 |
|
H7 |
C3 |
H9 |
108.286 |
|
H8 |
C4 |
H10 |
108.286 |
|
H11 |
C5 |
H13 |
107.904 |
|
H12 |
C6 |
H14 |
107.904 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.