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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
CID/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0711 |
-1.2174 |
-0.1781 |
|
0.0535 |
-1.2213 |
-0.1558 |
| H2 |
0.1737 |
-2.1547 |
0.1764 |
|
0.0469 |
-2.1576 |
0.2160 |
| C3 |
1.2552 |
-0.3337 |
-0.0462 |
|
-1.2146 |
-0.4608 |
-0.0381 |
| C4 |
-1.1641 |
-0.5022 |
0.1893 |
|
1.2092 |
-0.3773 |
0.1966 |
| C5 |
0.6582 |
1.0864 |
0.1702 |
|
-0.7656 |
1.0165 |
0.1514 |
| C6 |
-0.8339 |
0.9448 |
-0.2232 |
|
0.7332 |
1.0207 |
-0.2417 |
| H7 |
1.9014 |
-0.6166 |
0.7962 |
|
-1.8288 |
-0.7926 |
0.8104 |
| H8 |
-1.3924 |
-0.5440 |
1.2682 |
|
1.4403 |
-0.3759 |
1.2757 |
| H9 |
1.8616 |
-0.3801 |
-0.9564 |
|
-1.8129 |
-0.5854 |
-0.9463 |
| H10 |
-2.0210 |
-0.9112 |
-0.3524 |
|
2.1035 |
-0.7067 |
-0.3390 |
| H11 |
1.1781 |
1.8481 |
-0.4163 |
|
-1.3604 |
1.7103 |
-0.4481 |
| H12 |
-0.9555 |
1.0530 |
-1.3054 |
|
0.8435 |
1.1208 |
-1.3259 |
| H13 |
0.7355 |
1.3721 |
1.2250 |
|
-0.8719 |
1.3122 |
1.2010 |
| H14 |
-1.4714 |
1.6832 |
0.2704 |
|
1.2920 |
1.8291 |
0.2373 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0074 |
1.4834 |
1.4738 |
2.4027 |
2.3444 |
2.1588 |
2.1650 |
2.1243 |
2.1216 |
3.2679 |
2.7348 |
3.0192 |
3.3157 |
| H2 |
1.0074 |
| 2.1296 |
2.1262 |
3.2771 |
3.2836 |
2.3948 |
2.4979 |
2.6984 |
2.5774 |
4.1692 |
3.7095 |
3.7221 |
4.1767 |
| C3 |
1.4834 |
2.1296 |
| 2.4366 |
1.5556 |
2.4556 |
1.0987 |
2.9634 |
1.0947 |
3.3408 |
2.2143 |
2.8975 |
2.1900 |
3.4063 |
| C4 |
1.4738 |
2.1262 |
2.4366 |
| 2.4176 |
1.5405 |
3.1271 |
1.1036 |
3.2377 |
1.0932 |
3.3729 |
2.1671 |
2.8626 |
2.2083 |
| C5 |
2.4027 |
3.2771 |
1.5556 |
2.4176 |
|
1.5495 |
2.1994 |
2.8406 |
2.2064 |
3.3825 |
1.0930 |
2.1869 |
1.0956 |
2.2139 |
| C6 |
2.3444 |
3.2836 |
2.4556 |
1.5405 |
1.5495 |
| 3.3104 |
2.1801 |
3.0917 |
2.2070 |
2.2139 |
1.0944 |
2.1778 |
1.0933 |
| H7 |
2.1588 |
2.3948 |
1.0987 |
3.1271 |
2.1994 |
3.3104 |
| 3.3283 |
1.7689 |
4.0978 |
2.8404 |
3.9200 |
2.3448 |
4.1160 |
| H8 |
2.1650 |
2.4979 |
2.9634 |
1.1036 |
2.8406 |
2.1801 |
3.3283 |
| 3.9452 |
1.7766 |
3.8946 |
3.0602 |
2.8639 |
2.4418 |
| H9 |
2.1243 |
2.6984 |
1.0947 |
3.2377 |
2.2064 |
3.0917 |
1.7689 |
3.9452 |
| 3.9651 |
2.3924 |
3.1799 |
3.0161 |
4.1075 |
| H10 |
2.1216 |
2.5774 |
3.3408 |
1.0932 |
3.3825 |
2.2070 |
4.0978 |
1.7766 |
3.9651 |
| 4.2252 |
2.4293 |
3.9116 |
2.7241 |
| H11 |
3.2679 |
4.1692 |
2.2143 |
3.3729 |
1.0930 |
2.2139 |
2.8404 |
3.8946 |
2.3924 |
4.2252 |
| 2.4444 |
1.7654 |
2.7421 |
| H12 |
2.7348 |
3.7095 |
2.8975 |
2.1671 |
2.1869 |
1.0944 |
3.9200 |
3.0602 |
3.1799 |
2.4293 |
2.4444 |
| 3.0601 |
1.7738 |
| H13 |
3.0192 |
3.7221 |
2.1900 |
2.8626 |
1.0956 |
2.1778 |
2.3448 |
2.8639 |
3.0161 |
3.9116 |
1.7654 |
3.0601 |
| 2.4246 |
| H14 |
3.3157 |
4.1767 |
3.4063 |
2.2083 |
2.2139 |
1.0933 |
4.1160 |
2.4418 |
4.1075 |
2.7241 |
2.7421 |
1.7738 |
2.4246 |
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Maximum atom distance is 4.2252Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
104.467 |
|
N1 |
C4 |
C6 |
102.086 |
|
C3 |
N1 |
C4 |
110.963 |
|
C3 |
C5 |
C6 |
104.528 |
|
C4 |
C6 |
C5 |
102.959 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.604 |
|
N1 |
C3 |
H9 |
110.060 |
|
N1 |
C4 |
H8 |
113.501 |
|
N1 |
C4 |
H10 |
110.599 |
|
H2 |
N1 |
C3 |
116.208 |
|
H2 |
N1 |
C4 |
116.689 |
|
C3 |
C5 |
H11 |
112.271 |
|
C3 |
C5 |
H13 |
110.177 |
|
C4 |
C6 |
H12 |
109.498 |
|
C4 |
C6 |
H14 |
112.859 |
|
C5 |
C3 |
H7 |
110.739 |
|
C5 |
C3 |
H9 |
111.527 |
|
C5 |
C6 |
H12 |
110.429 |
|
C5 |
C6 |
H14 |
112.660 |
|
C6 |
C4 |
H8 |
109.984 |
|
C6 |
C4 |
H10 |
112.755 |
|
C6 |
C5 |
H11 |
112.676 |
|
C6 |
C5 |
H13 |
109.646 |
|
H7 |
C3 |
H9 |
107.500 |
|
H8 |
C4 |
H10 |
107.943 |
|
H11 |
C5 |
H13 |
107.538 |
|
H12 |
C6 |
H14 |
108.353 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.