|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
PBEPBE/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0739 |
-0.0000 |
0.0244 |
|
2.0739 |
0.0000 |
-0.0227 |
| H2 |
2.4648 |
-0.8892 |
-0.4857 |
|
2.4644 |
0.8892 |
0.4877 |
| H3 |
2.4647 |
0.8896 |
-0.4851 |
|
2.4643 |
-0.8896 |
0.4871 |
| H4 |
2.4382 |
-0.0004 |
1.0633 |
|
2.4390 |
0.0004 |
-1.0613 |
| C5 |
-1.4938 |
0.7109 |
0.0143 |
|
-1.4938 |
-0.7109 |
-0.0155 |
| H6 |
-2.3606 |
1.3638 |
0.0193 |
|
-2.3606 |
-1.3638 |
-0.0212 |
| C7 |
-1.4938 |
-0.7109 |
0.0143 |
|
-1.4938 |
0.7109 |
-0.0155 |
| H8 |
-2.3606 |
-1.3638 |
0.0192 |
|
-2.3606 |
1.3638 |
-0.0211 |
| C9 |
-0.1730 |
-1.1211 |
-0.0127 |
|
-0.1730 |
1.1211 |
0.0126 |
| H10 |
0.2669 |
-2.1129 |
-0.0213 |
|
0.2669 |
2.1129 |
0.0215 |
| C11 |
-0.1730 |
1.1211 |
-0.0127 |
|
-0.1730 |
-1.1211 |
0.0126 |
| H12 |
0.2669 |
2.1129 |
-0.0212 |
|
0.2669 |
-2.1129 |
0.0214 |
| N13 |
0.6254 |
0.0000 |
-0.0362 |
|
0.6254 |
0.0000 |
0.0367 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
H10 |
C11 |
H12 |
N13 |
| C1 |
|
1.0971 |
1.0971 |
1.1009 |
3.6379 |
4.6395 |
3.6379 |
4.6395 |
2.5114 |
2.7806 |
2.5114 |
2.7806 |
1.4497 |
| H2 |
1.0971 |
| 1.7788 |
1.7861 |
4.2989 |
5.3493 |
3.9940 |
4.8749 |
2.6899 |
2.5581 |
3.3501 |
3.7496 |
2.0919 |
| H3 |
1.0971 |
1.7788 |
| 1.7861 |
3.9939 |
4.8748 |
4.2989 |
5.3494 |
3.3502 |
3.7498 |
2.6897 |
2.5578 |
2.0918 |
| H4 |
1.1009 |
1.7861 |
1.7861 |
| 4.1312 |
5.0970 |
4.1311 |
5.0968 |
3.0385 |
3.2177 |
3.0387 |
3.2182 |
2.1201 |
| C5 |
3.6379 |
4.2989 |
3.9939 |
4.1312 |
|
1.0852 |
1.4217 |
2.2484 |
2.2587 |
3.3279 |
1.3833 |
2.2510 |
2.2359 |
| H6 |
4.6395 |
5.3493 |
4.8748 |
5.0970 |
1.0852 |
| 2.2484 |
2.7275 |
3.3108 |
4.3581 |
2.2013 |
2.7325 |
3.2832 |
| C7 |
3.6379 |
3.9940 |
4.2989 |
4.1311 |
1.4217 |
2.2484 |
|
1.0852 |
1.3833 |
2.2510 |
2.2587 |
3.3279 |
2.2359 |
| H8 |
4.6395 |
4.8749 |
5.3494 |
5.0968 |
2.2484 |
2.7275 |
1.0852 |
| 2.2013 |
2.7325 |
3.3108 |
4.3581 |
3.2832 |
| C9 |
2.5114 |
2.6899 |
3.3502 |
3.0385 |
2.2587 |
3.3108 |
1.3833 |
2.2013 |
|
1.0850 |
2.2423 |
3.2639 |
1.3766 |
| H10 |
2.7806 |
2.5581 |
3.7498 |
3.2177 |
3.3279 |
4.3581 |
2.2510 |
2.7325 |
1.0850 |
| 3.2639 |
4.2258 |
2.1432 |
| C11 |
2.5114 |
3.3501 |
2.6897 |
3.0387 |
1.3833 |
2.2013 |
2.2587 |
3.3108 |
2.2423 |
3.2639 |
|
1.0850 |
1.3766 |
| H12 |
2.7806 |
3.7496 |
2.5578 |
3.2182 |
2.2510 |
2.7325 |
3.3279 |
4.3581 |
3.2639 |
4.2258 |
1.0850 |
| 2.1432 |
| N13 |
1.4497 |
2.0919 |
2.0918 |
2.1201 |
2.2359 |
3.2832 |
2.2359 |
3.2832 |
1.3766 |
2.1432 |
1.3766 |
2.1432 |
|
Maximum atom distance is 5.3494Å
between atoms H3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N13 |
C9 |
125.365 |
|
C1 |
N13 |
C11 |
125.365 |
|
C5 |
C7 |
C9 |
107.253 |
|
C5 |
C11 |
N13 |
108.214 |
|
C7 |
C5 |
C11 |
107.253 |
|
C7 |
C9 |
N13 |
108.214 |
|
C9 |
N13 |
C11 |
109.063 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.325 |
|
H2 |
C1 |
H4 |
108.700 |
|
H2 |
C1 |
N13 |
109.665 |
|
H3 |
C1 |
H4 |
108.700 |
|
H3 |
C1 |
N13 |
109.663 |
|
H4 |
C1 |
N13 |
111.716 |
|
C5 |
C7 |
H8 |
126.987 |
|
C5 |
C11 |
H12 |
131.176 |
|
H6 |
C5 |
C7 |
126.987 |
|
H6 |
C5 |
C11 |
125.754 |
|
C7 |
C9 |
H10 |
131.176 |
|
H8 |
C7 |
C9 |
125.754 |
|
H10 |
C9 |
N13 |
120.610 |
|
H12 |
C11 |
N13 |
120.609 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.