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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
wB97X-D/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0668 |
0.0000 |
0.0285 |
|
2.0668 |
0.0000 |
-0.0277 |
| H2 |
2.4570 |
-0.8860 |
-0.4778 |
|
2.4568 |
0.8860 |
0.4788 |
| H3 |
2.4569 |
0.8864 |
-0.4773 |
|
2.4567 |
-0.8864 |
0.4782 |
| H4 |
2.4176 |
-0.0003 |
1.0662 |
|
2.4180 |
0.0003 |
-1.0653 |
| C5 |
-1.4863 |
0.7093 |
0.0172 |
|
-1.4863 |
-0.7093 |
-0.0177 |
| H6 |
-2.3492 |
1.3605 |
0.0259 |
|
-2.3492 |
-1.3605 |
-0.0268 |
| C7 |
-1.4863 |
-0.7093 |
0.0172 |
|
-1.4863 |
0.7093 |
-0.0177 |
| H8 |
-2.3492 |
-1.3605 |
0.0259 |
|
-2.3492 |
1.3605 |
-0.0267 |
| C9 |
-0.1736 |
-1.1151 |
-0.0162 |
|
-0.1736 |
1.1151 |
0.0161 |
| H10 |
0.2665 |
-2.1019 |
-0.0263 |
|
0.2665 |
2.1019 |
0.0264 |
| C11 |
-0.1736 |
1.1151 |
-0.0162 |
|
-0.1736 |
-1.1151 |
0.0161 |
| H12 |
0.2665 |
2.1019 |
-0.0263 |
|
0.2665 |
-2.1019 |
0.0264 |
| N13 |
0.6216 |
0.0000 |
-0.0419 |
|
0.6216 |
-0.0000 |
0.0421 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
H10 |
C11 |
H12 |
N13 |
| C1 |
|
1.0925 |
1.0925 |
1.0954 |
3.6232 |
4.6208 |
3.6232 |
4.6208 |
2.5029 |
2.7680 |
2.5029 |
2.7680 |
1.4469 |
| H2 |
1.0925 |
| 1.7724 |
1.7805 |
4.2824 |
5.3291 |
3.9781 |
4.8557 |
2.6805 |
2.5456 |
3.3372 |
3.7323 |
2.0841 |
| H3 |
1.0925 |
1.7724 |
| 1.7805 |
3.9780 |
4.8556 |
4.2825 |
5.3292 |
3.3373 |
3.7324 |
2.6804 |
2.5454 |
2.0841 |
| H4 |
1.0954 |
1.7805 |
1.7805 |
| 4.1042 |
5.0652 |
4.1041 |
5.0651 |
3.0213 |
3.1996 |
3.0216 |
3.2000 |
2.1103 |
| C5 |
3.6232 |
4.2824 |
3.9780 |
4.1042 |
|
1.0811 |
1.4185 |
2.2424 |
2.2478 |
3.3131 |
1.3744 |
2.2391 |
2.2248 |
| H6 |
4.6208 |
5.3291 |
4.8556 |
5.0652 |
1.0811 |
| 2.2424 |
2.7209 |
3.2960 |
4.3397 |
2.1899 |
2.7193 |
3.2682 |
| C7 |
3.6232 |
3.9781 |
4.2825 |
4.1041 |
1.4185 |
2.2424 |
|
1.0811 |
1.3744 |
2.2391 |
2.2478 |
3.3131 |
2.2248 |
| H8 |
4.6208 |
4.8557 |
5.3292 |
5.0651 |
2.2424 |
2.7209 |
1.0811 |
| 2.1898 |
2.7193 |
3.2960 |
4.3397 |
3.2682 |
| C9 |
2.5029 |
2.6805 |
3.3373 |
3.0213 |
2.2478 |
3.2960 |
1.3744 |
2.1898 |
|
1.0806 |
2.2301 |
3.2469 |
1.3698 |
| H10 |
2.7680 |
2.5456 |
3.7324 |
3.1996 |
3.3131 |
4.3397 |
2.2391 |
2.7193 |
1.0806 |
| 3.2469 |
4.2038 |
2.1317 |
| C11 |
2.5029 |
3.3372 |
2.6804 |
3.0216 |
1.3744 |
2.1899 |
2.2478 |
3.2960 |
2.2301 |
3.2469 |
|
1.0806 |
1.3698 |
| H12 |
2.7680 |
3.7323 |
2.5454 |
3.2000 |
2.2391 |
2.7193 |
3.3131 |
4.3397 |
3.2469 |
4.2038 |
1.0806 |
| 2.1317 |
| N13 |
1.4469 |
2.0841 |
2.0841 |
2.1103 |
2.2248 |
3.2682 |
2.2248 |
3.2682 |
1.3698 |
2.1317 |
1.3698 |
2.1317 |
|
Maximum atom distance is 5.3292Å
between atoms H3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N13 |
C9 |
125.374 |
|
C1 |
N13 |
C11 |
125.375 |
|
C5 |
C7 |
C9 |
107.173 |
|
C5 |
C11 |
N13 |
108.335 |
|
C7 |
C5 |
C11 |
107.173 |
|
C7 |
C9 |
N13 |
108.335 |
|
C9 |
N13 |
C11 |
108.984 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.411 |
|
H2 |
C1 |
H4 |
108.931 |
|
H2 |
C1 |
N13 |
109.521 |
|
H3 |
C1 |
H4 |
108.931 |
|
H3 |
C1 |
N13 |
109.520 |
|
H4 |
C1 |
N13 |
111.469 |
|
C5 |
C7 |
H8 |
127.040 |
|
C5 |
C11 |
H12 |
131.212 |
|
H6 |
C5 |
C7 |
127.040 |
|
H6 |
C5 |
C11 |
125.781 |
|
C7 |
C9 |
H10 |
131.212 |
|
H8 |
C7 |
C9 |
125.781 |
|
H10 |
C9 |
N13 |
120.453 |
|
H12 |
C11 |
N13 |
120.453 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.