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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=FULL/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0869 |
-1.2083 |
-0.3022 |
|
-0.2805 |
0.1420 |
-1.2083 |
| H2 |
0.2064 |
-2.1669 |
0.0389 |
|
0.0769 |
0.1955 |
-2.1669 |
| C3 |
1.2573 |
-0.3241 |
0.0504 |
|
0.2851 |
1.2256 |
-0.3241 |
| C4 |
-1.1314 |
-0.5328 |
0.2487 |
|
0.0323 |
-1.1579 |
-0.5328 |
| C5 |
0.6457 |
1.1253 |
0.0906 |
|
0.2100 |
0.6173 |
1.1253 |
| C6 |
-0.8774 |
0.9246 |
-0.2039 |
|
-0.3647 |
-0.8237 |
0.9246 |
| H7 |
1.6963 |
-0.5627 |
1.0315 |
|
1.3310 |
1.4729 |
-0.5627 |
| H8 |
-1.2084 |
-0.5726 |
1.3495 |
|
1.0992 |
-1.4399 |
-0.5726 |
| H9 |
2.0340 |
-0.4205 |
-0.7136 |
|
-0.3198 |
2.1317 |
-0.4205 |
| H10 |
-2.0353 |
-0.9627 |
-0.1915 |
|
-0.5695 |
-1.9634 |
-0.9627 |
| H11 |
1.1153 |
1.7852 |
-0.6433 |
|
-0.4229 |
1.2161 |
1.7852 |
| H12 |
-1.0599 |
0.9907 |
-1.2796 |
|
-1.4555 |
-0.8013 |
0.9907 |
| H13 |
0.7810 |
1.5590 |
1.0862 |
|
1.2133 |
0.5637 |
1.5590 |
| H14 |
-1.5035 |
1.6505 |
0.3221 |
|
0.0347 |
-1.5372 |
1.6505 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0244 |
1.5086 |
1.4981 |
2.4316 |
2.3429 |
2.1876 |
2.1932 |
2.1403 |
2.1393 |
3.1835 |
2.6657 |
3.1729 |
3.3305 |
| H2 |
1.0244 |
| 2.1214 |
2.1223 |
3.3218 |
3.2849 |
2.4038 |
2.5022 |
2.6374 |
2.5551 |
4.1122 |
3.6485 |
3.9127 |
4.1924 |
| C3 |
1.5086 |
2.1214 |
| 2.4060 |
1.5737 |
2.4861 |
1.1010 |
2.7981 |
1.0936 |
3.3627 |
2.2249 |
2.9777 |
2.2014 |
3.4051 |
| C4 |
1.4981 |
2.1223 |
2.4060 |
| 2.4356 |
1.5470 |
2.9341 |
1.1042 |
3.3103 |
1.0935 |
3.3490 |
2.1591 |
2.9553 |
2.2159 |
| C5 |
2.4316 |
3.3218 |
1.5737 |
2.4356 |
|
1.5643 |
2.1996 |
2.8117 |
2.2280 |
3.4099 |
1.0929 |
2.1920 |
1.0943 |
2.2245 |
| C6 |
2.3429 |
3.2849 |
2.4861 |
1.5470 |
1.5643 |
| 3.2190 |
2.1827 |
3.2473 |
2.2142 |
2.2146 |
1.0931 |
2.1948 |
1.0934 |
| H7 |
2.1876 |
2.4038 |
1.1010 |
2.9341 |
2.1996 |
3.2190 |
| 2.9221 |
1.7831 |
3.9472 |
2.9419 |
3.9179 |
2.3113 |
3.9547 |
| H8 |
2.1932 |
2.5022 |
2.7981 |
1.1042 |
2.8117 |
2.1827 |
2.9221 |
| 3.8461 |
1.7918 |
3.8640 |
3.0624 |
2.9276 |
2.4667 |
| H9 |
2.1403 |
2.6374 |
1.0936 |
3.3103 |
2.2280 |
3.2473 |
1.7831 |
3.8461 |
| 4.1383 |
2.3904 |
3.4473 |
2.9542 |
4.2279 |
| H10 |
2.1393 |
2.5551 |
3.3627 |
1.0935 |
3.4099 |
2.2142 |
3.9472 |
1.7918 |
4.1383 |
| 4.2049 |
2.4395 |
3.9904 |
2.7157 |
| H11 |
3.1835 |
4.1122 |
2.2249 |
3.3490 |
1.0929 |
2.2146 |
2.9419 |
3.8640 |
2.3904 |
4.2049 |
| 2.4016 |
1.7760 |
2.7943 |
| H12 |
2.6657 |
3.6485 |
2.9777 |
2.1591 |
2.1920 |
1.0931 |
3.9179 |
3.0624 |
3.4473 |
2.4395 |
2.4016 |
| 3.0511 |
1.7882 |
| H13 |
3.1729 |
3.9127 |
2.2014 |
2.9553 |
1.0943 |
2.1948 |
2.3113 |
2.9276 |
2.9542 |
3.9904 |
1.7760 |
3.0511 |
| 2.4106 |
| H14 |
3.3305 |
4.1924 |
3.4051 |
2.2159 |
2.2245 |
1.0934 |
3.9547 |
2.4667 |
4.2279 |
2.7157 |
2.7943 |
1.7882 |
2.4106 |
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Maximum atom distance is 4.2279Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
104.141 |
|
N1 |
C4 |
C6 |
100.587 |
|
C3 |
N1 |
C4 |
106.300 |
|
C3 |
C5 |
C6 |
104.796 |
|
C4 |
C6 |
C5 |
103.043 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.988 |
|
N1 |
C3 |
H9 |
109.636 |
|
N1 |
C4 |
H8 |
114.022 |
|
N1 |
C4 |
H10 |
110.299 |
|
H2 |
N1 |
C3 |
112.341 |
|
H2 |
N1 |
C4 |
113.226 |
|
C3 |
C5 |
H11 |
111.831 |
|
C3 |
C5 |
H13 |
109.890 |
|
C4 |
C6 |
H12 |
108.510 |
|
C4 |
C6 |
H14 |
112.995 |
|
C5 |
C3 |
H7 |
109.372 |
|
C5 |
C3 |
H9 |
112.029 |
|
C5 |
C6 |
H12 |
109.881 |
|
C5 |
C6 |
H14 |
112.442 |
|
C6 |
C4 |
H8 |
109.703 |
|
C6 |
C4 |
H10 |
112.848 |
|
C6 |
C5 |
H11 |
111.679 |
|
C6 |
C5 |
H13 |
110.032 |
|
H7 |
C3 |
H9 |
108.676 |
|
H8 |
C4 |
H10 |
109.236 |
|
H11 |
C5 |
H13 |
108.575 |
|
H12 |
C6 |
H14 |
109.736 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.