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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
B3LYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.1270 |
0.0000 |
0.0200 |
|
2.1270 |
-0.0000 |
-0.0186 |
| H2 |
2.5078 |
-0.9005 |
-0.4927 |
|
2.5074 |
0.9005 |
0.4944 |
| H3 |
2.5077 |
0.9008 |
-0.4922 |
|
2.5074 |
-0.9008 |
0.4939 |
| H4 |
2.4877 |
-0.0003 |
1.0676 |
|
2.4884 |
0.0003 |
-1.0659 |
| C5 |
-1.5100 |
0.7191 |
0.0116 |
|
-1.5100 |
-0.7191 |
-0.0126 |
| H6 |
-2.3901 |
1.3665 |
0.0197 |
|
-2.3901 |
-1.3665 |
-0.0213 |
| C7 |
-1.5100 |
-0.7191 |
0.0116 |
|
-1.5100 |
0.7191 |
-0.0126 |
| H8 |
-2.3901 |
-1.3665 |
0.0197 |
|
-2.3901 |
1.3665 |
-0.0213 |
| C9 |
-0.1925 |
-1.1464 |
-0.0090 |
|
-0.1925 |
1.1464 |
0.0089 |
| H10 |
0.2503 |
-2.1466 |
-0.0184 |
|
0.2503 |
2.1466 |
0.0185 |
| C11 |
-0.1925 |
1.1464 |
-0.0090 |
|
-0.1925 |
-1.1464 |
0.0089 |
| H12 |
0.2503 |
2.1466 |
-0.0184 |
|
0.2503 |
-2.1466 |
0.0186 |
| N13 |
0.6348 |
0.0000 |
-0.0337 |
|
0.6348 |
-0.0000 |
0.0341 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
H10 |
C11 |
H12 |
N13 |
| C1 |
|
1.1040 |
1.1040 |
1.1079 |
3.7074 |
4.7193 |
3.7074 |
4.7193 |
2.5875 |
2.8516 |
2.5875 |
2.8516 |
1.4932 |
| H2 |
1.1040 |
| 1.8013 |
1.8015 |
4.3611 |
5.4214 |
4.0533 |
4.9466 |
2.7542 |
2.6218 |
3.4227 |
3.8217 |
2.1283 |
| H3 |
1.1040 |
1.8013 |
| 1.8015 |
4.0532 |
4.9465 |
4.3612 |
5.4214 |
3.4228 |
3.8219 |
2.7541 |
2.6215 |
2.1282 |
| H4 |
1.1079 |
1.8015 |
1.8015 |
| 4.1969 |
5.1729 |
4.1968 |
5.1728 |
3.1074 |
3.2851 |
3.1076 |
3.2855 |
2.1554 |
| C5 |
3.7074 |
4.3611 |
4.0532 |
4.1969 |
|
1.0927 |
1.4382 |
2.2638 |
2.2840 |
3.3633 |
1.3852 |
2.2666 |
2.2626 |
| H6 |
4.7193 |
5.4214 |
4.9465 |
5.1729 |
1.0927 |
| 2.2638 |
2.7331 |
3.3385 |
4.3950 |
2.2088 |
2.7535 |
3.3197 |
| C7 |
3.7074 |
4.0533 |
4.3612 |
4.1968 |
1.4382 |
2.2638 |
|
1.0927 |
1.3852 |
2.2666 |
2.2840 |
3.3633 |
2.2626 |
| H8 |
4.7193 |
4.9466 |
5.4214 |
5.1728 |
2.2638 |
2.7331 |
1.0927 |
| 2.2088 |
2.7535 |
3.3385 |
4.3950 |
3.3197 |
| C9 |
2.5875 |
2.7542 |
3.4228 |
3.1074 |
2.2840 |
3.3385 |
1.3852 |
2.2088 |
|
1.0938 |
2.2929 |
3.3227 |
1.4140 |
| H10 |
2.8516 |
2.6218 |
3.8219 |
3.2851 |
3.3633 |
4.3950 |
2.2666 |
2.7535 |
1.0938 |
| 3.3227 |
4.2932 |
2.1808 |
| C11 |
2.5875 |
3.4227 |
2.7541 |
3.1076 |
1.3852 |
2.2088 |
2.2840 |
3.3385 |
2.2929 |
3.3227 |
|
1.0938 |
1.4140 |
| H12 |
2.8516 |
3.8217 |
2.6215 |
3.2855 |
2.2666 |
2.7535 |
3.3633 |
4.3950 |
3.3227 |
4.2932 |
1.0938 |
| 2.1808 |
| N13 |
1.4932 |
2.1283 |
2.1282 |
2.1554 |
2.2626 |
3.3197 |
2.2626 |
3.3197 |
1.4140 |
2.1808 |
1.4140 |
2.1808 |
|
Maximum atom distance is 5.4214Å
between atoms H3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N13 |
C9 |
125.737 |
|
C1 |
N13 |
C11 |
125.737 |
|
C5 |
C7 |
C9 |
107.969 |
|
C5 |
C11 |
N13 |
107.854 |
|
C7 |
C5 |
C11 |
107.969 |
|
C7 |
C9 |
N13 |
107.854 |
|
C9 |
N13 |
C11 |
108.347 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
109.337 |
|
H2 |
C1 |
H4 |
109.067 |
|
H2 |
C1 |
N13 |
109.145 |
|
H3 |
C1 |
H4 |
109.067 |
|
H3 |
C1 |
N13 |
109.143 |
|
H4 |
C1 |
N13 |
111.058 |
|
C5 |
C7 |
H8 |
126.337 |
|
C5 |
C11 |
H12 |
131.853 |
|
H6 |
C5 |
C7 |
126.338 |
|
H6 |
C5 |
C11 |
125.692 |
|
C7 |
C9 |
H10 |
131.853 |
|
H8 |
C7 |
C9 |
125.692 |
|
H10 |
C9 |
N13 |
120.290 |
|
H12 |
C11 |
N13 |
120.289 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.