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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
wB97X-D/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.5266 |
-1.1011 |
0.0000 |
|
-1.1762 |
0.0000 |
0.3262 |
H2 |
0.4024 |
-2.1054 |
0.0000 |
|
-2.1434 |
0.0000 |
0.0285 |
C3 |
-0.1003 |
-0.4653 |
1.1559 |
|
-0.4406 |
1.1559 |
-0.1801 |
C4 |
-0.1003 |
-0.4653 |
-1.1559 |
|
-0.4406 |
-1.1559 |
-0.1801 |
C5 |
-0.1003 |
1.0216 |
0.7743 |
|
1.0234 |
0.7743 |
0.0796 |
C6 |
-0.1003 |
1.0216 |
-0.7743 |
|
1.0234 |
-0.7743 |
0.0796 |
H7 |
-1.1366 |
-0.8093 |
1.3051 |
|
-0.5984 |
1.3051 |
-1.2604 |
H8 |
-1.1366 |
-0.8093 |
-1.3051 |
|
-0.5984 |
-1.3051 |
-1.2604 |
H9 |
0.4583 |
-0.6728 |
2.0697 |
|
-0.7425 |
2.0697 |
0.3338 |
H10 |
0.4583 |
-0.6728 |
-2.0697 |
|
-0.7425 |
-2.0697 |
0.3338 |
H11 |
0.7981 |
1.5067 |
1.1551 |
|
1.3442 |
1.1551 |
1.0489 |
H12 |
0.7981 |
1.5067 |
-1.1551 |
|
1.3442 |
-1.1551 |
1.0489 |
H13 |
-0.9601 |
1.5441 |
1.1939 |
|
1.6881 |
1.1939 |
-0.6757 |
H14 |
-0.9601 |
1.5441 |
-1.1939 |
|
1.6881 |
-1.1939 |
-0.6757 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
N1 |
|
1.0120 |
1.4606 |
1.4606 |
2.3449 |
2.3449 |
2.1341 |
2.1341 |
2.1147 |
2.1147 |
2.8651 |
2.8651 |
3.2609 |
3.2609 |
H2 |
1.0120 |
| 2.0686 |
2.0686 |
3.2605 |
3.2605 |
2.3983 |
2.3983 |
2.5178 |
2.5178 |
3.8129 |
3.8129 |
4.0745 |
4.0745 |
C3 |
1.4606 |
2.0686 |
| 2.3119 |
1.5351 |
2.4365 |
1.1020 |
2.6923 |
1.0909 |
3.2802 |
2.1670 |
3.1681 |
2.1860 |
3.2092 |
C4 |
1.4606 |
2.0686 |
2.3119 |
| 2.4365 |
1.5351 |
2.6923 |
1.1020 |
3.2802 |
1.0909 |
3.1681 |
2.1670 |
3.2092 |
2.1860 |
C5 |
2.3449 |
3.2605 |
1.5351 |
2.4365 |
|
1.5485 |
2.1697 |
2.9580 |
2.2048 |
3.3573 |
1.0897 |
2.1829 |
1.0901 |
2.2105 |
C6 |
2.3449 |
3.2605 |
2.4365 |
1.5351 |
1.5485 |
| 2.9580 |
2.1697 |
3.3573 |
2.2048 |
2.1829 |
1.0897 |
2.2105 |
1.0901 |
H7 |
2.1341 |
2.3983 |
1.1020 |
2.6923 |
2.1697 |
2.9580 |
| 2.6101 |
1.7740 |
3.7351 |
3.0215 |
3.8935 |
2.3626 |
3.4373 |
H8 |
2.1341 |
2.3983 |
2.6923 |
1.1020 |
2.9580 |
2.1697 |
2.6101 |
| 3.7351 |
1.7740 |
3.8935 |
3.0215 |
3.4373 |
2.3626 |
H9 |
2.1147 |
2.5178 |
1.0909 |
3.2802 |
2.2048 |
3.3573 |
1.7740 |
3.7351 |
| 4.1394 |
2.3879 |
3.9070 |
2.7737 |
4.1926 |
H10 |
2.1147 |
2.5178 |
3.2802 |
1.0909 |
3.3573 |
2.2048 |
3.7351 |
1.7740 |
4.1394 |
| 3.9070 |
2.3879 |
4.1926 |
2.7737 |
H11 |
2.8651 |
3.8129 |
2.1670 |
3.1681 |
1.0897 |
2.1829 |
3.0215 |
3.8935 |
2.3879 |
3.9070 |
| 2.3102 |
1.7590 |
2.9344 |
H12 |
2.8651 |
3.8129 |
3.1681 |
2.1670 |
2.1829 |
1.0897 |
3.8935 |
3.0215 |
3.9070 |
2.3879 |
2.3102 |
| 2.9344 |
1.7590 |
H13 |
3.2609 |
4.0745 |
2.1860 |
3.2092 |
1.0901 |
2.2105 |
2.3626 |
3.4373 |
2.7737 |
4.1926 |
1.7590 |
2.9344 |
| 2.3879 |
H14 |
3.2609 |
4.0745 |
3.2092 |
2.1860 |
2.2105 |
1.0901 |
3.4373 |
2.3626 |
4.1926 |
2.7737 |
2.9344 |
1.7590 |
2.3879 |
|
Maximum atom distance is 4.1926Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
C5 |
102.996 |
|
N1 |
C4 |
C6 |
102.996 |
C3 |
N1 |
C4 |
104.630 |
|
C3 |
C5 |
C6 |
104.396 |
C4 |
C6 |
C5 |
104.396 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H7 |
112.012 |
|
N1 |
C3 |
H9 |
111.120 |
N1 |
C4 |
H8 |
112.012 |
|
N1 |
C4 |
H10 |
111.120 |
H2 |
N1 |
C3 |
112.294 |
|
H2 |
N1 |
C4 |
112.294 |
C3 |
C5 |
H11 |
110.140 |
|
C3 |
C5 |
H13 |
111.626 |
C4 |
C6 |
H12 |
110.140 |
|
C4 |
C6 |
H14 |
111.626 |
C5 |
C3 |
H7 |
109.634 |
|
C5 |
C3 |
H9 |
113.107 |
C5 |
C6 |
H12 |
110.455 |
|
C5 |
C6 |
H14 |
112.642 |
C6 |
C4 |
H8 |
109.634 |
|
C6 |
C4 |
H10 |
113.107 |
C6 |
C5 |
H11 |
110.455 |
|
C6 |
C5 |
H13 |
112.642 |
H7 |
C3 |
H9 |
107.988 |
|
H8 |
C4 |
H10 |
107.988 |
H11 |
C5 |
H13 |
107.596 |
|
H12 |
C6 |
H14 |
107.596 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.