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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/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0337 |
-1.1942 |
-0.3553 |
|
-0.3431 |
0.0981 |
-1.1942 |
| H2 |
0.0855 |
-2.1824 |
-0.0798 |
|
-0.0629 |
0.0986 |
-2.1824 |
| C3 |
1.2196 |
-0.4038 |
0.1328 |
|
0.3537 |
1.1747 |
-0.4038 |
| C4 |
-1.1593 |
-0.4909 |
0.2277 |
|
0.0118 |
-1.1814 |
-0.4909 |
| C5 |
0.7333 |
1.0874 |
0.0017 |
|
0.1358 |
0.7206 |
1.0874 |
| C6 |
-0.8377 |
0.9921 |
-0.1270 |
|
-0.2782 |
-0.8003 |
0.9921 |
| H7 |
1.4682 |
-0.6140 |
1.1908 |
|
1.4393 |
1.2256 |
-0.6140 |
| H8 |
-1.2399 |
-0.6026 |
1.3274 |
|
1.0781 |
-1.4618 |
-0.6026 |
| H9 |
2.0990 |
-0.6143 |
-0.4888 |
|
-0.0965 |
2.1530 |
-0.6143 |
| H10 |
-2.0849 |
-0.8478 |
-0.2412 |
|
-0.6186 |
-2.0056 |
-0.8478 |
| H11 |
1.1642 |
1.5626 |
-0.8880 |
|
-0.6600 |
1.3070 |
1.5626 |
| H12 |
-1.1360 |
1.1830 |
-1.1653 |
|
-1.3535 |
-0.9037 |
1.1830 |
| H13 |
1.0274 |
1.6669 |
0.8864 |
|
1.0594 |
0.8479 |
1.6669 |
| H14 |
-1.3541 |
1.6991 |
0.5344 |
|
0.2777 |
-1.4291 |
1.6991 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0272 |
1.5064 |
1.5026 |
2.4130 |
2.3646 |
2.1874 |
2.1916 |
2.1494 |
2.1497 |
3.0269 |
2.7704 |
3.2734 |
3.3300 |
| H2 |
1.0272 |
| 2.1201 |
2.1225 |
3.3343 |
3.3064 |
2.4467 |
2.4965 |
2.5847 |
2.5529 |
3.9802 |
3.7411 |
4.0789 |
4.1852 |
| C3 |
1.5064 |
2.1201 |
| 2.3824 |
1.5739 |
2.4997 |
1.1069 |
2.7414 |
1.0974 |
3.3551 |
2.2163 |
3.1228 |
2.2119 |
3.3478 |
| C4 |
1.5026 |
2.1225 |
2.3824 |
| 2.4746 |
1.5584 |
2.8012 |
1.1083 |
3.3385 |
1.0973 |
3.2955 |
2.1778 |
3.1419 |
2.2199 |
| C5 |
2.4130 |
3.3343 |
1.5739 |
2.4746 |
|
1.5792 |
2.2020 |
2.9167 |
2.2364 |
3.4273 |
1.0968 |
2.2058 |
1.0977 |
2.2395 |
| C6 |
2.3646 |
3.3064 |
2.4997 |
1.5584 |
1.5792 |
| 3.1038 |
2.1955 |
3.3669 |
2.2258 |
2.2163 |
1.0970 |
2.2273 |
1.0973 |
| H7 |
2.1874 |
2.4467 |
1.1069 |
2.8012 |
2.2020 |
3.1038 |
| 2.7116 |
1.7942 |
3.8380 |
3.0251 |
3.9449 |
2.3429 |
3.7077 |
| H8 |
2.1916 |
2.4965 |
2.7414 |
1.1083 |
2.9167 |
2.1955 |
2.7116 |
| 3.8010 |
1.7985 |
3.9212 |
3.0680 |
3.2381 |
2.4371 |
| H9 |
2.1494 |
2.5847 |
1.0974 |
3.3385 |
2.2364 |
3.3669 |
1.7942 |
3.8010 |
| 4.1978 |
2.4026 |
3.7621 |
2.8711 |
4.2806 |
| H10 |
2.1497 |
2.5529 |
3.3551 |
1.0973 |
3.4273 |
2.2258 |
3.8380 |
1.7985 |
4.1978 |
| 4.0970 |
2.4246 |
4.1571 |
2.7609 |
| H11 |
3.0269 |
3.9802 |
2.2163 |
3.2955 |
1.0968 |
2.2163 |
3.0251 |
3.9212 |
2.4026 |
4.0970 |
| 2.3478 |
1.7827 |
2.8955 |
| H12 |
2.7704 |
3.7411 |
3.1228 |
2.1778 |
2.2058 |
1.0970 |
3.9449 |
3.0680 |
3.7621 |
2.4246 |
2.3478 |
| 3.0206 |
1.7897 |
| H13 |
3.2734 |
4.0789 |
2.2119 |
3.1419 |
1.0977 |
2.2273 |
2.3429 |
3.2381 |
2.8711 |
4.1571 |
1.7827 |
3.0206 |
| 2.4076 |
| H14 |
3.3300 |
4.1852 |
3.3478 |
2.2199 |
2.2395 |
1.0973 |
3.7077 |
2.4371 |
4.2806 |
2.7609 |
2.8955 |
1.7897 |
2.4076 |
|
Maximum atom distance is 4.2806Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
103.113 |
|
N1 |
C4 |
C6 |
101.144 |
|
C3 |
N1 |
C4 |
104.698 |
|
C3 |
C5 |
C6 |
104.894 |
|
C4 |
C6 |
C5 |
104.130 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.760 |
|
N1 |
C3 |
H9 |
110.286 |
|
N1 |
C4 |
H8 |
113.299 |
|
N1 |
C4 |
H10 |
110.587 |
|
H2 |
N1 |
C3 |
112.220 |
|
H2 |
N1 |
C4 |
112.724 |
|
C3 |
C5 |
H11 |
110.901 |
|
C3 |
C5 |
H13 |
110.502 |
|
C4 |
C6 |
H12 |
108.959 |
|
C4 |
C6 |
H14 |
112.258 |
|
C5 |
C3 |
H7 |
109.205 |
|
C5 |
C3 |
H9 |
112.467 |
|
C5 |
C6 |
H12 |
109.708 |
|
C5 |
C6 |
H14 |
112.346 |
|
C6 |
C4 |
H8 |
109.683 |
|
C6 |
C4 |
H10 |
112.730 |
|
C6 |
C5 |
H11 |
110.536 |
|
C6 |
C5 |
H13 |
111.350 |
|
H7 |
C3 |
H9 |
108.966 |
|
H8 |
C4 |
H10 |
109.262 |
|
H11 |
C5 |
H13 |
108.646 |
|
H12 |
C6 |
H14 |
109.297 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.