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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5396 |
-1.1100 |
0.0000 |
|
0.0943 |
0.5313 |
-1.1100 |
| H2 |
0.4003 |
-2.1245 |
0.0000 |
|
0.0699 |
0.3942 |
-2.1245 |
| C3 |
-0.1029 |
-0.4718 |
1.1710 |
|
1.1350 |
-0.3059 |
-0.4718 |
| C4 |
-0.1029 |
-0.4718 |
-1.1710 |
|
-1.1709 |
0.1032 |
-0.4718 |
| C5 |
-0.1029 |
1.0323 |
0.7842 |
|
0.7542 |
-0.2383 |
1.0323 |
| C6 |
-0.1029 |
1.0323 |
-0.7842 |
|
-0.7901 |
0.0356 |
1.0323 |
| H7 |
-1.1480 |
-0.8186 |
1.3334 |
|
1.1124 |
-1.3632 |
-0.8186 |
| H8 |
-1.1480 |
-0.8186 |
-1.3334 |
|
-1.5135 |
-0.8974 |
-0.8186 |
| H9 |
0.4664 |
-0.6819 |
2.0884 |
|
2.1378 |
0.0945 |
-0.6819 |
| H10 |
0.4664 |
-0.6819 |
-2.0884 |
|
-1.9749 |
0.8240 |
-0.6819 |
| H11 |
0.7990 |
1.5275 |
1.1691 |
|
1.2907 |
0.5825 |
1.5275 |
| H12 |
0.7990 |
1.5275 |
-1.1691 |
|
-1.0115 |
0.9909 |
1.5275 |
| H13 |
-0.9712 |
1.5572 |
1.2062 |
|
1.0180 |
-1.1670 |
1.5572 |
| H14 |
-0.9712 |
1.5572 |
-1.2062 |
|
-1.3573 |
-0.7456 |
1.5572 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0241 |
1.4803 |
1.4803 |
2.3701 |
2.3701 |
2.1705 |
2.1705 |
2.1331 |
2.1331 |
2.8966 |
2.8966 |
3.2941 |
3.2941 |
| H2 |
1.0241 |
| 2.0871 |
2.0871 |
3.2915 |
3.2915 |
2.4250 |
2.4250 |
2.5391 |
2.5391 |
3.8552 |
3.8552 |
4.1099 |
4.1099 |
| C3 |
1.4803 |
2.0871 |
| 2.3419 |
1.5530 |
2.4668 |
1.1130 |
2.7358 |
1.1000 |
3.3154 |
2.1933 |
3.2072 |
2.2072 |
3.2437 |
| C4 |
1.4803 |
2.0871 |
2.3419 |
| 2.4668 |
1.5530 |
2.7358 |
1.1130 |
3.3154 |
1.1000 |
3.2072 |
2.1933 |
3.2437 |
2.2072 |
| C5 |
2.3701 |
3.2915 |
1.5530 |
2.4668 |
|
1.5684 |
2.1954 |
3.0004 |
2.2279 |
3.3933 |
1.0985 |
2.2077 |
1.0989 |
2.2341 |
| C6 |
2.3701 |
3.2915 |
2.4668 |
1.5530 |
1.5684 |
| 3.0004 |
2.1954 |
3.3933 |
2.2279 |
2.2077 |
1.0985 |
2.2341 |
1.0989 |
| H7 |
2.1705 |
2.4250 |
1.1130 |
2.7358 |
2.1954 |
3.0004 |
| 2.6669 |
1.7874 |
3.7860 |
3.0532 |
3.9443 |
2.3858 |
3.4822 |
| H8 |
2.1705 |
2.4250 |
2.7358 |
1.1130 |
3.0004 |
2.1954 |
2.6669 |
| 3.7860 |
1.7874 |
3.9443 |
3.0532 |
3.4822 |
2.3858 |
| H9 |
2.1331 |
2.5391 |
1.1000 |
3.3154 |
2.2279 |
3.3933 |
1.7874 |
3.7860 |
| 4.1769 |
2.4160 |
3.9501 |
2.8033 |
4.2349 |
| H10 |
2.1331 |
2.5391 |
3.3154 |
1.1000 |
3.3933 |
2.2279 |
3.7860 |
1.7874 |
4.1769 |
| 3.9501 |
2.4160 |
4.2349 |
2.8033 |
| H11 |
2.8966 |
3.8552 |
2.1933 |
3.2072 |
1.0985 |
2.2077 |
3.0532 |
3.9443 |
2.4160 |
3.9501 |
| 2.3381 |
1.7709 |
2.9625 |
| H12 |
2.8966 |
3.8552 |
3.2072 |
2.1933 |
2.2077 |
1.0985 |
3.9443 |
3.0532 |
3.9501 |
2.4160 |
2.3381 |
| 2.9625 |
1.7709 |
| H13 |
3.2941 |
4.1099 |
2.2072 |
3.2437 |
1.0989 |
2.2341 |
2.3858 |
3.4822 |
2.8033 |
4.2349 |
1.7709 |
2.9625 |
| 2.4124 |
| H14 |
3.2941 |
4.1099 |
3.2437 |
2.2072 |
2.2341 |
1.0989 |
3.4822 |
2.3858 |
4.2349 |
2.8033 |
2.9625 |
1.7709 |
2.4124 |
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Maximum atom distance is 4.2349Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.742 |
|
N1 |
C4 |
C6 |
102.742 |
|
C3 |
N1 |
C4 |
104.561 |
|
C3 |
C5 |
C6 |
104.421 |
|
C4 |
C6 |
C5 |
104.421 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.871 |
|
N1 |
C3 |
H9 |
110.655 |
|
N1 |
C4 |
H8 |
112.871 |
|
N1 |
C4 |
H10 |
110.655 |
|
H2 |
N1 |
C3 |
111.597 |
|
H2 |
N1 |
C4 |
111.597 |
|
C3 |
C5 |
H11 |
110.445 |
|
C3 |
C5 |
H13 |
111.528 |
|
C4 |
C6 |
H12 |
110.445 |
|
C4 |
C6 |
H14 |
111.528 |
|
C5 |
C3 |
H7 |
109.767 |
|
C5 |
C3 |
H9 |
113.122 |
|
C5 |
C6 |
H12 |
110.508 |
|
C5 |
C6 |
H14 |
112.584 |
|
C6 |
C4 |
H8 |
109.767 |
|
C6 |
C4 |
H10 |
113.122 |
|
C6 |
C5 |
H11 |
110.508 |
|
C6 |
C5 |
H13 |
112.584 |
|
H7 |
C3 |
H9 |
107.738 |
|
H8 |
C4 |
H10 |
107.738 |
|
H11 |
C5 |
H13 |
107.392 |
|
H12 |
C6 |
H14 |
107.392 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.