|
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
MP3=FULL/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0706 |
-0.0000 |
0.0273 |
|
2.0707 |
0.0000 |
-0.0257 |
| H2 |
2.4567 |
-0.8862 |
-0.4817 |
|
2.4563 |
0.8862 |
0.4836 |
| H3 |
2.4567 |
0.8866 |
-0.4809 |
|
2.4563 |
-0.8866 |
0.4828 |
| H4 |
2.4271 |
-0.0004 |
1.0630 |
|
2.4279 |
0.0004 |
-1.0611 |
| C5 |
-1.4886 |
0.7133 |
0.0159 |
|
-1.4885 |
-0.7133 |
-0.0171 |
| H6 |
-2.3536 |
1.3629 |
0.0230 |
|
-2.3535 |
-1.3629 |
-0.0249 |
| C7 |
-1.4886 |
-0.7133 |
0.0159 |
|
-1.4885 |
0.7133 |
-0.0171 |
| H8 |
-2.3536 |
-1.3629 |
0.0230 |
|
-2.3535 |
1.3629 |
-0.0249 |
| C9 |
-0.1740 |
-1.1173 |
-0.0139 |
|
-0.1741 |
1.1173 |
0.0137 |
| H10 |
0.2606 |
-2.1082 |
-0.0246 |
|
0.2606 |
2.1082 |
0.0248 |
| C11 |
-0.1740 |
1.1173 |
-0.0138 |
|
-0.1741 |
-1.1173 |
0.0137 |
| H12 |
0.2606 |
2.1082 |
-0.0246 |
|
0.2606 |
-2.1082 |
0.0248 |
| N13 |
0.6247 |
0.0000 |
-0.0409 |
|
0.6247 |
-0.0000 |
0.0414 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
H10 |
C11 |
H12 |
N13 |
| C1 |
|
1.0924 |
1.0924 |
1.0954 |
3.6300 |
4.6294 |
3.6300 |
4.6294 |
2.5077 |
2.7791 |
2.5077 |
2.7791 |
1.4475 |
| H2 |
1.0924 |
| 1.7728 |
1.7808 |
4.2862 |
5.3340 |
3.9803 |
4.8601 |
2.6820 |
2.5544 |
3.3397 |
3.7414 |
2.0823 |
| H3 |
1.0924 |
1.7728 |
| 1.7808 |
3.9802 |
4.8599 |
4.2862 |
5.3341 |
3.3398 |
3.7416 |
2.6818 |
2.5541 |
2.0823 |
| H4 |
1.0954 |
1.7808 |
1.7808 |
| 4.1156 |
5.0788 |
4.1154 |
5.0786 |
3.0287 |
3.2123 |
3.0290 |
3.2129 |
2.1136 |
| C5 |
3.6300 |
4.2862 |
3.9802 |
4.1156 |
|
1.0818 |
1.4267 |
2.2492 |
2.2539 |
3.3200 |
1.3755 |
2.2376 |
2.2311 |
| H6 |
4.6294 |
5.3340 |
4.8599 |
5.0788 |
1.0818 |
| 2.2492 |
2.7258 |
3.3019 |
4.3457 |
2.1936 |
2.7188 |
3.2759 |
| C7 |
3.6300 |
3.9803 |
4.2862 |
4.1154 |
1.4267 |
2.2492 |
|
1.0818 |
1.3755 |
2.2377 |
2.2539 |
3.3200 |
2.2311 |
| H8 |
4.6294 |
4.8601 |
5.3341 |
5.0786 |
2.2492 |
2.7258 |
1.0818 |
| 2.1936 |
2.7188 |
3.3019 |
4.3457 |
3.2759 |
| C9 |
2.5077 |
2.6820 |
3.3398 |
3.0287 |
2.2539 |
3.3019 |
1.3755 |
2.1936 |
|
1.0822 |
2.2345 |
3.2547 |
1.3737 |
| H10 |
2.7791 |
2.5544 |
3.7416 |
3.2123 |
3.3200 |
4.3457 |
2.2377 |
2.7188 |
1.0822 |
| 3.2547 |
4.2165 |
2.1395 |
| C11 |
2.5077 |
3.3397 |
2.6818 |
3.0290 |
1.3755 |
2.1936 |
2.2539 |
3.3019 |
2.2345 |
3.2547 |
|
1.0822 |
1.3737 |
| H12 |
2.7791 |
3.7414 |
2.5541 |
3.2129 |
2.2376 |
2.7188 |
3.3200 |
4.3457 |
3.2547 |
4.2165 |
1.0822 |
| 2.1395 |
| N13 |
1.4475 |
2.0823 |
2.0823 |
2.1136 |
2.2311 |
3.2759 |
2.2311 |
3.2759 |
1.3737 |
2.1395 |
1.3737 |
2.1395 |
|
Maximum atom distance is 5.3341Å
between atoms H3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N13 |
C9 |
125.442 |
|
C1 |
N13 |
C11 |
125.443 |
|
C5 |
C7 |
C9 |
107.077 |
|
C5 |
C11 |
N13 |
108.497 |
|
C7 |
C5 |
C11 |
107.077 |
|
C7 |
C9 |
N13 |
108.497 |
|
C9 |
N13 |
C11 |
108.847 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.467 |
|
H2 |
C1 |
H4 |
108.978 |
|
H2 |
C1 |
N13 |
109.336 |
|
H3 |
C1 |
H4 |
108.978 |
|
H3 |
C1 |
N13 |
109.334 |
|
H4 |
C1 |
N13 |
111.688 |
|
C5 |
C7 |
H8 |
126.904 |
|
C5 |
C11 |
H12 |
130.768 |
|
H6 |
C5 |
C7 |
126.904 |
|
H6 |
C5 |
C11 |
126.013 |
|
C7 |
C9 |
H10 |
130.768 |
|
H8 |
C7 |
C9 |
126.013 |
|
H10 |
C9 |
N13 |
120.733 |
|
H12 |
C11 |
N13 |
120.733 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.