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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0689 |
-0.0000 |
0.0256 |
|
2.0689 |
0.0000 |
-0.0241 |
| H2 |
2.4600 |
-0.8854 |
-0.4816 |
|
2.4597 |
0.8854 |
0.4833 |
| H3 |
2.4600 |
0.8858 |
-0.4809 |
|
2.4597 |
-0.8858 |
0.4826 |
| H4 |
2.4335 |
-0.0004 |
1.0597 |
|
2.4343 |
0.0004 |
-1.0581 |
| C5 |
-1.4887 |
0.7108 |
0.0156 |
|
-1.4887 |
-0.7108 |
-0.0167 |
| H6 |
-2.3510 |
1.3598 |
0.0209 |
|
-2.3510 |
-1.3598 |
-0.0225 |
| C7 |
-1.4887 |
-0.7108 |
0.0156 |
|
-1.4887 |
0.7108 |
-0.0166 |
| H8 |
-2.3510 |
-1.3598 |
0.0209 |
|
-2.3510 |
1.3598 |
-0.0225 |
| C9 |
-0.1745 |
-1.1175 |
-0.0141 |
|
-0.1745 |
1.1175 |
0.0140 |
| H10 |
0.2655 |
-2.1024 |
-0.0220 |
|
0.2655 |
2.1024 |
0.0222 |
| C11 |
-0.1745 |
1.1175 |
-0.0141 |
|
-0.1745 |
-1.1175 |
0.0140 |
| H12 |
0.2655 |
2.1024 |
-0.0219 |
|
0.2655 |
-2.1024 |
0.0221 |
| N13 |
0.6233 |
0.0000 |
-0.0381 |
|
0.6233 |
-0.0000 |
0.0386 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
H10 |
C11 |
H12 |
N13 |
| C1 |
|
1.0928 |
1.0928 |
1.0966 |
3.6279 |
4.6243 |
3.6279 |
4.6243 |
2.5066 |
2.7703 |
2.5067 |
2.7703 |
1.4470 |
| H2 |
1.0928 |
| 1.7712 |
1.7776 |
4.2881 |
5.3329 |
3.9838 |
4.8604 |
2.6858 |
2.5511 |
3.3423 |
3.7355 |
2.0867 |
| H3 |
1.0928 |
1.7712 |
| 1.7775 |
3.9837 |
4.8603 |
4.2881 |
5.3329 |
3.3424 |
3.7357 |
2.6856 |
2.5508 |
2.0867 |
| H4 |
1.0966 |
1.7776 |
1.7775 |
| 4.1207 |
5.0814 |
4.1206 |
5.0812 |
3.0336 |
3.2076 |
3.0339 |
3.2081 |
2.1171 |
| C5 |
3.6279 |
4.2881 |
3.9837 |
4.1207 |
|
1.0792 |
1.4216 |
2.2430 |
2.2518 |
3.3155 |
1.3760 |
2.2395 |
2.2291 |
| H6 |
4.6243 |
5.3329 |
4.8603 |
5.0814 |
1.0792 |
| 2.2430 |
2.7196 |
3.2978 |
4.3399 |
2.1902 |
2.7202 |
3.2709 |
| C7 |
3.6279 |
3.9838 |
4.2881 |
4.1206 |
1.4216 |
2.2430 |
|
1.0792 |
1.3760 |
2.2395 |
2.2518 |
3.3155 |
2.2291 |
| H8 |
4.6243 |
4.8604 |
5.3329 |
5.0812 |
2.2430 |
2.7196 |
1.0792 |
| 2.1902 |
2.7202 |
3.2977 |
4.3399 |
3.2709 |
| C9 |
2.5066 |
2.6858 |
3.3424 |
3.0336 |
2.2518 |
3.2978 |
1.3760 |
2.1902 |
|
1.0788 |
2.2350 |
3.2498 |
1.3733 |
| H10 |
2.7703 |
2.5511 |
3.7357 |
3.2076 |
3.3155 |
4.3399 |
2.2395 |
2.7202 |
1.0788 |
| 3.2498 |
4.2048 |
2.1327 |
| C11 |
2.5067 |
3.3423 |
2.6856 |
3.0339 |
1.3760 |
2.1902 |
2.2518 |
3.2977 |
2.2350 |
3.2498 |
|
1.0788 |
1.3733 |
| H12 |
2.7703 |
3.7355 |
2.5508 |
3.2081 |
2.2395 |
2.7202 |
3.3155 |
4.3399 |
3.2498 |
4.2048 |
1.0788 |
| 2.1327 |
| N13 |
1.4470 |
2.0867 |
2.0867 |
2.1171 |
2.2291 |
3.2709 |
2.2291 |
3.2709 |
1.3733 |
2.1327 |
1.3733 |
2.1327 |
|
Maximum atom distance is 5.3329Å
between atoms H3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N13 |
C9 |
125.502 |
|
C1 |
N13 |
C11 |
125.502 |
|
C5 |
C7 |
C9 |
107.058 |
|
C5 |
C11 |
N13 |
108.562 |
|
C7 |
C5 |
C11 |
107.058 |
|
C7 |
C9 |
N13 |
108.562 |
|
C9 |
N13 |
C11 |
108.759 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.238 |
|
H2 |
C1 |
H4 |
108.595 |
|
H2 |
C1 |
N13 |
109.687 |
|
H3 |
C1 |
H4 |
108.595 |
|
H3 |
C1 |
N13 |
109.685 |
|
H4 |
C1 |
N13 |
111.958 |
|
C5 |
C7 |
H8 |
126.925 |
|
C5 |
C11 |
H12 |
130.916 |
|
H6 |
C5 |
C7 |
126.925 |
|
H6 |
C5 |
C11 |
126.010 |
|
C7 |
C9 |
H10 |
130.916 |
|
H8 |
C7 |
C9 |
126.010 |
|
H10 |
C9 |
N13 |
120.522 |
|
H12 |
C11 |
N13 |
120.522 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.