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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
BLYP/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5482 |
-1.1039 |
0.0000 |
|
0.0963 |
0.5396 |
-1.1039 |
| H2 |
0.4144 |
-2.1251 |
0.0000 |
|
0.0728 |
0.4080 |
-2.1251 |
| C3 |
-0.1045 |
-0.4743 |
1.1679 |
|
1.1314 |
-0.3080 |
-0.4743 |
| C4 |
-0.1045 |
-0.4743 |
-1.1679 |
|
-1.1681 |
0.1023 |
-0.4743 |
| C5 |
-0.1045 |
1.0324 |
0.7847 |
|
0.7541 |
-0.2407 |
1.0324 |
| C6 |
-0.1045 |
1.0324 |
-0.7847 |
|
-0.7908 |
0.0349 |
1.0324 |
| H7 |
-1.1600 |
-0.8231 |
1.3250 |
|
1.1007 |
-1.3746 |
-0.8231 |
| H8 |
-1.1600 |
-0.8231 |
-1.3250 |
|
-1.5081 |
-0.9092 |
-0.8231 |
| H9 |
0.4616 |
-0.6894 |
2.0968 |
|
2.1453 |
0.0862 |
-0.6894 |
| H10 |
0.4616 |
-0.6894 |
-2.0968 |
|
-1.9832 |
0.8227 |
-0.6894 |
| H11 |
0.8061 |
1.5299 |
1.1717 |
|
1.2950 |
0.5878 |
1.5299 |
| H12 |
0.8061 |
1.5299 |
-1.1717 |
|
-1.0119 |
0.9994 |
1.5299 |
| H13 |
-0.9798 |
1.5598 |
1.2116 |
|
1.0207 |
-1.1773 |
1.5598 |
| H14 |
-0.9798 |
1.5598 |
-1.2116 |
|
-1.3649 |
-0.7518 |
1.5598 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0300 |
1.4786 |
1.4786 |
2.3676 |
2.3676 |
2.1800 |
2.1800 |
2.1392 |
2.1392 |
2.8942 |
2.8942 |
3.3012 |
3.3012 |
| H2 |
1.0300 |
| 2.0877 |
2.0877 |
3.2947 |
3.2947 |
2.4351 |
2.4351 |
2.5417 |
2.5417 |
3.8582 |
3.8582 |
4.1220 |
4.1220 |
| C3 |
1.4786 |
2.0877 |
| 2.3358 |
1.5547 |
2.4663 |
1.1227 |
2.7295 |
1.1089 |
3.3205 |
2.2014 |
3.2124 |
2.2148 |
3.2505 |
| C4 |
1.4786 |
2.0877 |
2.3358 |
| 2.4663 |
1.5547 |
2.7295 |
1.1227 |
3.3205 |
1.1089 |
3.2124 |
2.2014 |
3.2505 |
2.2148 |
| C5 |
2.3676 |
3.2947 |
1.5547 |
2.4663 |
|
1.5693 |
2.2020 |
3.0013 |
2.2376 |
3.4042 |
1.1075 |
2.2145 |
1.1075 |
2.2426 |
| C6 |
2.3676 |
3.2947 |
2.4663 |
1.5547 |
1.5693 |
| 3.0013 |
2.2020 |
3.4042 |
2.2376 |
2.2145 |
1.1075 |
2.2426 |
1.1075 |
| H7 |
2.1800 |
2.4351 |
1.1227 |
2.7295 |
2.2020 |
3.0013 |
| 2.6500 |
1.8009 |
3.7890 |
3.0701 |
3.9542 |
2.3924 |
3.4850 |
| H8 |
2.1800 |
2.4351 |
2.7295 |
1.1227 |
3.0013 |
2.2020 |
2.6500 |
| 3.7890 |
1.8009 |
3.9542 |
3.0701 |
3.4850 |
2.3924 |
| H9 |
2.1392 |
2.5417 |
1.1089 |
3.3205 |
2.2376 |
3.4042 |
1.8009 |
3.7890 |
| 4.1937 |
2.4290 |
3.9658 |
2.8143 |
4.2524 |
| H10 |
2.1392 |
2.5417 |
3.3205 |
1.1089 |
3.4042 |
2.2376 |
3.7890 |
1.8009 |
4.1937 |
| 3.9658 |
2.4290 |
4.2524 |
2.8143 |
| H11 |
2.8942 |
3.8582 |
2.2014 |
3.2124 |
1.1075 |
2.2145 |
3.0701 |
3.9542 |
2.4290 |
3.9658 |
| 2.3433 |
1.7866 |
2.9783 |
| H12 |
2.8942 |
3.8582 |
3.2124 |
2.2014 |
2.2145 |
1.1075 |
3.9542 |
3.0701 |
3.9658 |
2.4290 |
2.3433 |
| 2.9783 |
1.7866 |
| H13 |
3.3012 |
4.1220 |
2.2148 |
3.2505 |
1.1075 |
2.2426 |
2.3924 |
3.4850 |
2.8143 |
4.2524 |
1.7866 |
2.9783 |
| 2.4232 |
| H14 |
3.3012 |
4.1220 |
3.2505 |
2.2148 |
2.2426 |
1.1075 |
3.4850 |
2.3924 |
4.2524 |
2.8143 |
2.9783 |
1.7866 |
2.4232 |
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Maximum atom distance is 4.2524Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.590 |
|
N1 |
C4 |
C6 |
102.590 |
|
C3 |
N1 |
C4 |
104.343 |
|
C3 |
C5 |
C6 |
104.271 |
|
C4 |
C6 |
C5 |
104.271 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
113.153 |
|
N1 |
C3 |
H9 |
110.714 |
|
N1 |
C4 |
H8 |
113.153 |
|
N1 |
C4 |
H10 |
110.714 |
|
H2 |
N1 |
C3 |
111.401 |
|
H2 |
N1 |
C4 |
111.401 |
|
C3 |
C5 |
H11 |
110.441 |
|
C3 |
C5 |
H13 |
111.498 |
|
C4 |
C6 |
H12 |
110.441 |
|
C4 |
C6 |
H14 |
111.498 |
|
C5 |
C3 |
H7 |
109.609 |
|
C5 |
C3 |
H9 |
113.237 |
|
C5 |
C6 |
H12 |
110.452 |
|
C5 |
C6 |
H14 |
112.675 |
|
C6 |
C4 |
H8 |
109.609 |
|
C6 |
C4 |
H10 |
113.237 |
|
C6 |
C5 |
H11 |
110.452 |
|
C6 |
C5 |
H13 |
112.675 |
|
H7 |
C3 |
H9 |
107.604 |
|
H8 |
C4 |
H10 |
107.604 |
|
H11 |
C5 |
H13 |
107.530 |
|
H12 |
C6 |
H14 |
107.530 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.