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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
B3PW91/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5236 |
-1.0972 |
0.0000 |
|
0.0931 |
0.5152 |
-1.0972 |
| H2 |
0.4066 |
-2.1020 |
0.0000 |
|
0.0723 |
0.4001 |
-2.1020 |
| C3 |
-0.1000 |
-0.4657 |
1.1554 |
|
1.1192 |
-0.3039 |
-0.4657 |
| C4 |
-0.1000 |
-0.4657 |
-1.1554 |
|
-1.1548 |
0.1070 |
-0.4657 |
| C5 |
-0.1000 |
1.0191 |
0.7734 |
|
0.7433 |
-0.2360 |
1.0191 |
| C6 |
-0.1000 |
1.0191 |
-0.7734 |
|
-0.7788 |
0.0391 |
1.0191 |
| H7 |
-1.1360 |
-0.8077 |
1.3192 |
|
1.0961 |
-1.3524 |
-0.8077 |
| H8 |
-1.1360 |
-0.8077 |
-1.3192 |
|
-1.5001 |
-0.8833 |
-0.8077 |
| H9 |
0.4652 |
-0.6718 |
2.0664 |
|
2.1162 |
0.0903 |
-0.6718 |
| H10 |
0.4652 |
-0.6718 |
-2.0664 |
|
-1.9508 |
0.8252 |
-0.6718 |
| H11 |
0.7959 |
1.5091 |
1.1551 |
|
1.2782 |
0.5778 |
1.5091 |
| H12 |
0.7959 |
1.5091 |
-1.1551 |
|
-0.9952 |
0.9886 |
1.5091 |
| H13 |
-0.9606 |
1.5412 |
1.1923 |
|
1.0025 |
-1.1573 |
1.5412 |
| H14 |
-0.9606 |
1.5412 |
-1.1923 |
|
-1.3441 |
-0.7333 |
1.5412 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0117 |
1.4570 |
1.4570 |
2.3379 |
2.3379 |
2.1396 |
2.1396 |
2.1106 |
2.1106 |
2.8637 |
2.8637 |
3.2535 |
3.2535 |
| H2 |
1.0117 |
| 2.0663 |
2.0663 |
3.2552 |
3.2552 |
2.4073 |
2.4073 |
2.5138 |
2.5138 |
3.8113 |
3.8113 |
4.0699 |
4.0699 |
| C3 |
1.4570 |
2.0663 |
| 2.3109 |
1.5332 |
2.4341 |
1.1031 |
2.7044 |
1.0917 |
3.2776 |
2.1685 |
3.1687 |
2.1839 |
3.2063 |
| C4 |
1.4570 |
2.0663 |
2.3109 |
| 2.4341 |
1.5332 |
2.7044 |
1.1031 |
3.2776 |
1.0917 |
3.1687 |
2.1685 |
3.2063 |
2.1839 |
| C5 |
2.3379 |
3.2552 |
1.5332 |
2.4341 |
|
1.5468 |
2.1698 |
2.9646 |
2.2024 |
3.3531 |
1.0901 |
2.1821 |
1.0903 |
2.2084 |
| C6 |
2.3379 |
3.2552 |
2.4341 |
1.5332 |
1.5468 |
| 2.9646 |
2.1698 |
3.3531 |
2.2024 |
2.1821 |
1.0901 |
2.2084 |
1.0903 |
| H7 |
2.1396 |
2.4073 |
1.1031 |
2.7044 |
2.1698 |
2.9646 |
| 2.6383 |
1.7721 |
3.7476 |
3.0210 |
3.9014 |
2.3588 |
3.4432 |
| H8 |
2.1396 |
2.4073 |
2.7044 |
1.1031 |
2.9646 |
2.1698 |
2.6383 |
| 3.7476 |
1.7721 |
3.9014 |
3.0210 |
3.4432 |
2.3588 |
| H9 |
2.1106 |
2.5138 |
1.0917 |
3.2776 |
2.2024 |
3.3531 |
1.7721 |
3.7476 |
| 4.1329 |
2.3867 |
3.9043 |
2.7738 |
4.1892 |
| H10 |
2.1106 |
2.5138 |
3.2776 |
1.0917 |
3.3531 |
2.2024 |
3.7476 |
1.7721 |
4.1329 |
| 3.9043 |
2.3867 |
4.1892 |
2.7738 |
| H11 |
2.8637 |
3.8113 |
2.1685 |
3.1687 |
1.0901 |
2.1821 |
3.0210 |
3.9014 |
2.3867 |
3.9043 |
| 2.3102 |
1.7571 |
2.9320 |
| H12 |
2.8637 |
3.8113 |
3.1687 |
2.1685 |
2.1821 |
1.0901 |
3.9014 |
3.0210 |
3.9043 |
2.3867 |
2.3102 |
| 2.9320 |
1.7571 |
| H13 |
3.2535 |
4.0699 |
2.1839 |
3.2063 |
1.0903 |
2.2084 |
2.3588 |
3.4432 |
2.7738 |
4.1892 |
1.7571 |
2.9320 |
| 2.3847 |
| H14 |
3.2535 |
4.0699 |
3.2063 |
2.1839 |
2.2084 |
1.0903 |
3.4432 |
2.3588 |
4.1892 |
2.7738 |
2.9320 |
1.7571 |
2.3847 |
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Maximum atom distance is 4.1892Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.834 |
|
N1 |
C4 |
C6 |
102.834 |
|
C3 |
N1 |
C4 |
104.942 |
|
C3 |
C5 |
C6 |
104.430 |
|
C4 |
C6 |
C5 |
104.430 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.661 |
|
N1 |
C3 |
H9 |
110.997 |
|
N1 |
C4 |
H8 |
112.661 |
|
N1 |
C4 |
H10 |
110.997 |
|
H2 |
N1 |
C3 |
112.398 |
|
H2 |
N1 |
C4 |
112.398 |
|
C3 |
C5 |
H11 |
110.366 |
|
C3 |
C5 |
H13 |
111.593 |
|
C4 |
C6 |
H12 |
110.366 |
|
C4 |
C6 |
H14 |
111.593 |
|
C5 |
C3 |
H7 |
109.708 |
|
C5 |
C3 |
H9 |
113.004 |
|
C5 |
C6 |
H12 |
110.497 |
|
C5 |
C6 |
H14 |
112.599 |
|
C6 |
C4 |
H8 |
109.708 |
|
C6 |
C4 |
H10 |
113.004 |
|
C6 |
C5 |
H11 |
110.497 |
|
C6 |
C5 |
H13 |
112.599 |
|
H7 |
C3 |
H9 |
107.686 |
|
H8 |
C4 |
H10 |
107.686 |
|
H11 |
C5 |
H13 |
107.390 |
|
H12 |
C6 |
H14 |
107.390 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.