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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
B3LYPultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5153 |
-1.1053 |
0.0000 |
|
0.0895 |
0.5074 |
-1.1053 |
| H2 |
0.4031 |
-2.1105 |
0.0000 |
|
0.0700 |
0.3970 |
-2.1105 |
| C3 |
-0.0986 |
-0.4668 |
1.1631 |
|
1.1283 |
-0.2991 |
-0.4668 |
| C4 |
-0.0986 |
-0.4668 |
-1.1631 |
|
-1.1626 |
0.1049 |
-0.4668 |
| C5 |
-0.0986 |
1.0234 |
0.7769 |
|
0.7480 |
-0.2321 |
1.0234 |
| C6 |
-0.0986 |
1.0234 |
-0.7769 |
|
-0.7823 |
0.0378 |
1.0234 |
| H7 |
-1.1329 |
-0.8039 |
1.3379 |
|
1.1208 |
-1.3480 |
-0.8039 |
| H8 |
-1.1329 |
-0.8039 |
-1.3379 |
|
-1.5143 |
-0.8833 |
-0.8039 |
| H9 |
0.4735 |
-0.6694 |
2.0692 |
|
2.1199 |
0.1069 |
-0.6694 |
| H10 |
0.4735 |
-0.6694 |
-2.0692 |
|
-1.9555 |
0.8256 |
-0.6694 |
| H11 |
0.7967 |
1.5125 |
1.1576 |
|
1.2784 |
0.5835 |
1.5125 |
| H12 |
0.7967 |
1.5125 |
-1.1576 |
|
-1.0017 |
0.9856 |
1.5125 |
| H13 |
-0.9587 |
1.5450 |
1.1945 |
|
1.0099 |
-1.1515 |
1.5450 |
| H14 |
-0.9587 |
1.5450 |
-1.1945 |
|
-1.3428 |
-0.7367 |
1.5450 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0114 |
1.4620 |
1.4620 |
2.3477 |
2.3477 |
2.1441 |
2.1441 |
2.1150 |
2.1150 |
2.8762 |
2.8762 |
3.2594 |
3.2594 |
| H2 |
1.0114 |
| 2.0752 |
2.0752 |
3.2675 |
3.2675 |
2.4200 |
2.4200 |
2.5225 |
2.5225 |
3.8238 |
3.8238 |
4.0797 |
4.0797 |
| C3 |
1.4620 |
2.0752 |
| 2.3262 |
1.5394 |
2.4463 |
1.1017 |
2.7273 |
1.0905 |
3.2888 |
2.1724 |
3.1789 |
2.1881 |
3.2164 |
| C4 |
1.4620 |
2.0752 |
2.3262 |
| 2.4463 |
1.5394 |
2.7273 |
1.1017 |
3.2888 |
1.0905 |
3.1789 |
2.1724 |
3.2164 |
2.1881 |
| C5 |
2.3477 |
3.2675 |
1.5394 |
2.4463 |
|
1.5539 |
2.1733 |
2.9801 |
2.2051 |
3.3605 |
1.0889 |
2.1871 |
1.0891 |
2.2132 |
| C6 |
2.3477 |
3.2675 |
2.4463 |
1.5394 |
1.5539 |
| 2.9801 |
2.1733 |
3.3605 |
2.2051 |
2.1871 |
1.0889 |
2.2132 |
1.0891 |
| H7 |
2.1441 |
2.4200 |
1.1017 |
2.7273 |
2.1733 |
2.9801 |
| 2.6758 |
1.7700 |
3.7691 |
3.0201 |
3.9136 |
2.3597 |
3.4584 |
| H8 |
2.1441 |
2.4200 |
2.7273 |
1.1017 |
2.9801 |
2.1733 |
2.6758 |
| 3.7691 |
1.7700 |
3.9136 |
3.0201 |
3.4584 |
2.3597 |
| H9 |
2.1150 |
2.5225 |
1.0905 |
3.2888 |
2.2051 |
3.3605 |
1.7700 |
3.7691 |
| 4.1383 |
2.3867 |
3.9087 |
2.7784 |
4.1960 |
| H10 |
2.1150 |
2.5225 |
3.2888 |
1.0905 |
3.3605 |
2.2051 |
3.7691 |
1.7700 |
4.1383 |
| 3.9087 |
2.3867 |
4.1960 |
2.7784 |
| H11 |
2.8762 |
3.8238 |
2.1724 |
3.1789 |
1.0889 |
2.1871 |
3.0201 |
3.9136 |
2.3867 |
3.9087 |
| 2.3153 |
1.7560 |
2.9351 |
| H12 |
2.8762 |
3.8238 |
3.1789 |
2.1724 |
2.1871 |
1.0889 |
3.9136 |
3.0201 |
3.9087 |
2.3867 |
2.3153 |
| 2.9351 |
1.7560 |
| H13 |
3.2594 |
4.0797 |
2.1881 |
3.2164 |
1.0891 |
2.2132 |
2.3597 |
3.4584 |
2.7784 |
4.1960 |
1.7560 |
2.9351 |
| 2.3890 |
| H14 |
3.2594 |
4.0797 |
3.2164 |
2.1881 |
2.2132 |
1.0891 |
3.4584 |
2.3597 |
4.1960 |
2.7784 |
2.9351 |
1.7560 |
2.3890 |
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Maximum atom distance is 4.1960Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.898 |
|
N1 |
C4 |
C6 |
102.898 |
|
C3 |
N1 |
C4 |
105.418 |
|
C3 |
C5 |
C6 |
104.528 |
|
C4 |
C6 |
C5 |
104.528 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.753 |
|
N1 |
C3 |
H9 |
111.073 |
|
N1 |
C4 |
H8 |
112.753 |
|
N1 |
C4 |
H10 |
111.073 |
|
H2 |
N1 |
C3 |
112.798 |
|
H2 |
N1 |
C4 |
112.798 |
|
C3 |
C5 |
H11 |
110.311 |
|
C3 |
C5 |
H13 |
111.558 |
|
C4 |
C6 |
H12 |
110.311 |
|
C4 |
C6 |
H14 |
111.558 |
|
C5 |
C3 |
H7 |
109.632 |
|
C5 |
C3 |
H9 |
112.847 |
|
C5 |
C6 |
H12 |
110.464 |
|
C5 |
C6 |
H14 |
112.545 |
|
C6 |
C4 |
H8 |
109.632 |
|
C6 |
C4 |
H10 |
112.847 |
|
C6 |
C5 |
H11 |
110.464 |
|
C6 |
C5 |
H13 |
112.545 |
|
H7 |
C3 |
H9 |
107.686 |
|
H8 |
C4 |
H10 |
107.686 |
|
H11 |
C5 |
H13 |
107.464 |
|
H12 |
C6 |
H14 |
107.464 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.