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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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Geometry for (pyrrole, beta-protonated)
1A' CS
1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2/p+1 INChIKey=VXIKDBJPBRMXBP-UHFFFAOYSA-O
M06-2X/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1429 |
0.0000 |
|
0.9820 |
0.5847 |
0.0000 |
| C2 |
-1.0853 |
0.4453 |
0.0000 |
|
0.9378 |
-0.7048 |
0.0000 |
| C3 |
1.1680 |
0.3202 |
0.0000 |
|
-0.3224 |
1.1674 |
0.0000 |
| C4 |
-0.7225 |
-0.9860 |
0.0000 |
|
-0.4776 |
-1.1252 |
0.0000 |
| C5 |
0.7708 |
-0.9507 |
0.0000 |
|
-1.2112 |
0.1760 |
0.0000 |
| H6 |
0.0330 |
2.1594 |
0.0000 |
|
1.8386 |
1.1330 |
0.0000 |
| H7 |
-2.0691 |
0.8963 |
0.0000 |
|
1.8286 |
-1.3194 |
0.0000 |
| H8 |
2.1425 |
0.7804 |
0.0000 |
|
-0.4254 |
2.2402 |
0.0000 |
| H9 |
-1.1498 |
-1.4937 |
0.8751 |
|
-0.6953 |
-1.7520 |
0.8751 |
| H10 |
1.4070 |
-1.8216 |
0.0000 |
|
-2.2850 |
0.2771 |
0.0000 |
| H11 |
-1.1498 |
-1.4937 |
-0.8751 |
|
-0.6953 |
-1.7520 |
-0.8751 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.2902 |
1.4287 |
2.2481 |
2.2310 |
1.0170 |
2.0838 |
2.1730 |
3.0066 |
3.2815 |
3.0066 |
| C2 |
1.2902 |
| 2.2568 |
1.4765 |
2.3225 |
2.0467 |
1.0823 |
3.2452 |
2.1283 |
3.3690 |
2.1283 |
| C3 |
1.4287 |
2.2568 |
| 2.2978 |
1.3315 |
2.1613 |
3.2880 |
1.0777 |
3.0705 |
2.1551 |
3.0705 |
| C4 |
2.2481 |
1.4765 |
2.2978 |
|
1.4937 |
3.2348 |
2.3144 |
3.3658 |
1.0982 |
2.2876 |
1.0982 |
| C5 |
2.2310 |
2.3225 |
1.3315 |
1.4937 |
| 3.1964 |
3.3877 |
2.2087 |
2.1793 |
1.0785 |
2.1793 |
| H6 |
1.0170 |
2.0467 |
2.1613 |
3.2348 |
3.1964 |
| 2.4524 |
2.5203 |
3.9383 |
4.2114 |
3.9383 |
| H7 |
2.0838 |
1.0823 |
3.2880 |
2.3144 |
3.3877 |
2.4524 |
| 4.2133 |
2.7061 |
4.4125 |
2.7061 |
| H8 |
2.1730 |
3.2452 |
1.0777 |
3.3658 |
2.2087 |
2.5203 |
4.2133 |
| 4.0959 |
2.7040 |
4.0959 |
| H9 |
3.0066 |
2.1283 |
3.0705 |
1.0982 |
2.1793 |
3.9383 |
2.7061 |
4.0959 |
| 2.7222 |
1.7501 |
| H10 |
3.2815 |
3.3690 |
2.1551 |
2.2876 |
1.0785 |
4.2114 |
4.4125 |
2.7040 |
2.7222 |
| 2.7222 |
| H11 |
3.0066 |
2.1283 |
3.0705 |
1.0982 |
2.1793 |
3.9383 |
2.7061 |
4.0959 |
1.7501 |
2.7222 |
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Maximum atom distance is 4.4125Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
108.507 |
|
N1 |
C3 |
C5 |
107.804 |
|
C2 |
N1 |
C3 |
112.106 |
|
C2 |
C4 |
C5 |
102.873 |
|
C3 |
C5 |
C4 |
108.709 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.636 |
|
N1 |
C3 |
H8 |
119.559 |
|
C2 |
N1 |
H6 |
124.594 |
|
C2 |
C4 |
H9 |
110.643 |
|
C2 |
C4 |
H11 |
110.643 |
|
C3 |
N1 |
H6 |
123.300 |
|
C3 |
C5 |
H10 |
126.497 |
|
C4 |
C2 |
H7 |
128.857 |
|
C4 |
C5 |
H10 |
124.794 |
|
C5 |
C3 |
H8 |
132.638 |
|
C5 |
C4 |
H9 |
113.570 |
|
C5 |
C4 |
H11 |
113.570 |
|
H9 |
C4 |
H11 |
105.650 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.