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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H5N (Pyrrole)
1A1 C2V
1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INChIKey=KAESVJOAVNADME-UHFFFAOYSA-N
HF/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1135 |
|
1.1135 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1027 |
|
2.1027 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1119 |
0.3262 |
|
0.3262 |
1.1119 |
0.0000 |
| C4 |
0.0000 |
-1.1119 |
0.3262 |
|
0.3262 |
-1.1119 |
0.0000 |
| C5 |
0.0000 |
0.7135 |
-0.9720 |
|
-0.9720 |
0.7135 |
0.0000 |
| C6 |
0.0000 |
-0.7135 |
-0.9720 |
|
-0.9720 |
-0.7135 |
0.0000 |
| H7 |
0.0000 |
2.0929 |
0.7544 |
|
0.7544 |
2.0929 |
0.0000 |
| H8 |
0.0000 |
-2.0929 |
0.7544 |
|
0.7544 |
-2.0929 |
0.0000 |
| H9 |
0.0000 |
1.3577 |
-1.8280 |
|
-1.8280 |
1.3577 |
0.0000 |
| H10 |
0.0000 |
-1.3577 |
-1.8280 |
|
-1.8280 |
-1.3577 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
0.9893 |
1.3624 |
1.3624 |
2.2041 |
2.2041 |
2.1235 |
2.1235 |
3.2397 |
3.2397 |
| H2 |
0.9893 |
| 2.0958 |
2.0958 |
3.1564 |
3.1564 |
2.4897 |
2.4897 |
4.1587 |
4.1587 |
| C3 |
1.3624 |
2.0958 |
| 2.2238 |
1.3579 |
2.2399 |
1.0704 |
3.2333 |
2.1682 |
3.2771 |
| C4 |
1.3624 |
2.0958 |
2.2238 |
| 2.2399 |
1.3579 |
3.2333 |
1.0704 |
3.2771 |
2.1682 |
| C5 |
2.2041 |
3.1564 |
1.3579 |
2.2399 |
|
1.4270 |
2.2098 |
3.2949 |
1.0714 |
2.2412 |
| C6 |
2.2041 |
3.1564 |
2.2399 |
1.3579 |
1.4270 |
| 3.2949 |
2.2098 |
2.2412 |
1.0714 |
| H7 |
2.1235 |
2.4897 |
1.0704 |
3.2333 |
2.2098 |
3.2949 |
| 4.1858 |
2.6850 |
4.3100 |
| H8 |
2.1235 |
2.4897 |
3.2333 |
1.0704 |
3.2949 |
2.2098 |
4.1858 |
| 4.3100 |
2.6850 |
| H9 |
3.2397 |
4.1587 |
2.1682 |
3.2771 |
1.0714 |
2.2412 |
2.6850 |
4.3100 |
| 2.7154 |
| H10 |
3.2397 |
4.1587 |
3.2771 |
2.1682 |
2.2412 |
1.0714 |
4.3100 |
2.6850 |
2.7154 |
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Maximum atom distance is 4.3100Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
108.241 |
|
N1 |
C4 |
C6 |
108.241 |
|
C3 |
N1 |
C4 |
109.397 |
|
C3 |
C5 |
C6 |
107.060 |
|
C4 |
C6 |
C5 |
107.060 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.118 |
|
N1 |
C4 |
H8 |
121.118 |
|
H2 |
N1 |
C3 |
125.301 |
|
H2 |
N1 |
C4 |
125.301 |
|
C3 |
C5 |
H9 |
125.979 |
|
C4 |
C6 |
H10 |
125.979 |
|
C5 |
C3 |
H7 |
130.641 |
|
C5 |
C6 |
H10 |
126.961 |
|
C6 |
C4 |
H8 |
130.641 |
|
C6 |
C5 |
H9 |
126.961 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.