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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 C5H7N (1H-Pyrrole, 1-methyl-)
1A C1
1910171554
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 INChIKey=OXHNLMTVIGZXSG-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0781 |
-0.0000 |
0.0273 |
|
2.0781 |
0.0000 |
-0.0255 |
| H2 |
2.4721 |
-0.8926 |
-0.4841 |
|
2.4717 |
0.8926 |
0.4861 |
| H3 |
2.4720 |
0.8930 |
-0.4834 |
|
2.4716 |
-0.8930 |
0.4855 |
| H4 |
2.4417 |
-0.0004 |
1.0713 |
|
2.4425 |
0.0004 |
-1.0693 |
| C5 |
-1.4980 |
0.7132 |
0.0166 |
|
-1.4980 |
-0.7132 |
-0.0179 |
| H6 |
-2.3684 |
1.3687 |
0.0214 |
|
-2.3684 |
-1.3687 |
-0.0234 |
| C7 |
-1.4980 |
-0.7132 |
0.0166 |
|
-1.4980 |
0.7132 |
-0.0179 |
| H8 |
-2.3684 |
-1.3688 |
0.0214 |
|
-2.3684 |
1.3688 |
-0.0234 |
| C9 |
-0.1735 |
-1.1248 |
-0.0145 |
|
-0.1735 |
1.1248 |
0.0144 |
| H10 |
0.2717 |
-2.1188 |
-0.0234 |
|
0.2717 |
2.1188 |
0.0236 |
| C11 |
-0.1735 |
1.1248 |
-0.0145 |
|
-0.1735 |
-1.1248 |
0.0144 |
| H12 |
0.2717 |
2.1188 |
-0.0234 |
|
0.2717 |
-2.1188 |
0.0236 |
| N13 |
0.6281 |
0.0000 |
-0.0412 |
|
0.6281 |
-0.0000 |
0.0418 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
H10 |
C11 |
H12 |
N13 |
| C1 |
|
1.1016 |
1.1016 |
1.1055 |
3.6466 |
4.6525 |
3.6466 |
4.6524 |
2.5173 |
2.7848 |
2.5173 |
2.7848 |
1.4516 |
| H2 |
1.1016 |
| 1.7856 |
1.7934 |
4.3117 |
5.3666 |
4.0055 |
4.8901 |
2.6970 |
2.5608 |
3.3600 |
3.7580 |
2.0960 |
| H3 |
1.1016 |
1.7856 |
| 1.7934 |
4.0054 |
4.8899 |
4.3117 |
5.3666 |
3.3601 |
3.7582 |
2.6968 |
2.5604 |
2.0960 |
| H4 |
1.1055 |
1.7934 |
1.7934 |
| 4.1403 |
5.1101 |
4.1402 |
5.1099 |
3.0467 |
3.2241 |
3.0470 |
3.2246 |
2.1276 |
| C5 |
3.6466 |
4.3117 |
4.0054 |
4.1403 |
|
1.0897 |
1.4265 |
2.2566 |
2.2657 |
3.3397 |
1.3873 |
2.2603 |
2.2433 |
| H6 |
4.6525 |
5.3666 |
4.8899 |
5.1101 |
1.0897 |
| 2.2566 |
2.7375 |
3.3222 |
4.3744 |
2.2087 |
2.7450 |
3.2949 |
| C7 |
3.6466 |
4.0055 |
4.3117 |
4.1402 |
1.4265 |
2.2566 |
|
1.0897 |
1.3873 |
2.2603 |
2.2657 |
3.3397 |
2.2433 |
| H8 |
4.6524 |
4.8901 |
5.3666 |
5.1099 |
2.2566 |
2.7375 |
1.0897 |
| 2.2087 |
2.7450 |
3.3222 |
4.3744 |
3.2949 |
| C9 |
2.5173 |
2.6970 |
3.3601 |
3.0467 |
2.2657 |
3.3222 |
1.3873 |
2.2087 |
|
1.0892 |
2.2496 |
3.2740 |
1.3815 |
| H10 |
2.7848 |
2.5608 |
3.7582 |
3.2241 |
3.3397 |
4.3744 |
2.2603 |
2.7450 |
1.0892 |
| 3.2740 |
4.2376 |
2.1486 |
| C11 |
2.5173 |
3.3600 |
2.6968 |
3.0470 |
1.3873 |
2.2087 |
2.2657 |
3.3222 |
2.2496 |
3.2740 |
|
1.0892 |
1.3815 |
| H12 |
2.7848 |
3.7580 |
2.5604 |
3.2246 |
2.2603 |
2.7450 |
3.3397 |
4.3744 |
3.2740 |
4.2376 |
1.0892 |
| 2.1486 |
| N13 |
1.4516 |
2.0960 |
2.0960 |
2.1276 |
2.2433 |
3.2949 |
2.2433 |
3.2949 |
1.3815 |
2.1486 |
1.3815 |
2.1486 |
|
Maximum atom distance is 5.3666Å
between atoms H3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N13 |
C9 |
125.359 |
|
C1 |
N13 |
C11 |
125.359 |
|
C5 |
C7 |
C9 |
107.258 |
|
C5 |
C11 |
N13 |
108.232 |
|
C7 |
C5 |
C11 |
107.258 |
|
C7 |
C9 |
N13 |
108.232 |
|
C9 |
N13 |
C11 |
109.017 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.287 |
|
H2 |
C1 |
H4 |
108.694 |
|
H2 |
C1 |
N13 |
109.594 |
|
H3 |
C1 |
H4 |
108.694 |
|
H3 |
C1 |
N13 |
109.592 |
|
H4 |
C1 |
N13 |
111.903 |
|
C5 |
C7 |
H8 |
126.983 |
|
C5 |
C11 |
H12 |
131.390 |
|
H6 |
C5 |
C7 |
126.983 |
|
H6 |
C5 |
C11 |
125.751 |
|
C7 |
C9 |
H10 |
131.390 |
|
H8 |
C7 |
C9 |
125.751 |
|
H10 |
C9 |
N13 |
120.378 |
|
H12 |
C11 |
N13 |
120.378 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.