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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 C4H5N (3H-pyrrole)
1A' CS
1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2 INChIKey=VXIKDBJPBRMXBP-UHFFFAOYSA-N
HF/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.1127 |
0.5615 |
0.0000 |
|
1.1400 |
0.5036 |
0.0000 |
| C2 |
0.0000 |
1.1511 |
0.0000 |
|
0.8896 |
-0.7305 |
0.0000 |
| C3 |
-1.1784 |
0.2217 |
0.0000 |
|
-0.5766 |
-1.0514 |
0.0000 |
| C4 |
-0.4611 |
-1.0943 |
0.0000 |
|
-1.1383 |
0.3381 |
0.0000 |
| C5 |
0.8343 |
-0.8319 |
0.0000 |
|
-0.1134 |
1.1727 |
0.0000 |
| H6 |
-0.0732 |
2.2233 |
0.0000 |
|
1.6717 |
-1.4676 |
0.0000 |
| H7 |
-1.8047 |
0.3728 |
0.8746 |
|
-0.8572 |
-1.6313 |
0.8746 |
| H8 |
-1.8047 |
0.3728 |
-0.8746 |
|
-0.8572 |
-1.6313 |
-0.8746 |
| H9 |
-0.9269 |
-2.0568 |
0.0000 |
|
-2.1778 |
0.5890 |
0.0000 |
| H10 |
1.6522 |
-1.5216 |
0.0000 |
|
-0.1274 |
2.2425 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.2592 |
2.3161 |
2.2844 |
1.4209 |
2.0416 |
3.0515 |
3.0515 |
3.3189 |
2.1518 |
| C2 |
1.2592 |
|
1.5008 |
2.2922 |
2.1514 |
1.0747 |
2.1512 |
2.1512 |
3.3391 |
3.1421 |
| C3 |
2.3161 |
1.5008 |
|
1.4987 |
2.2718 |
2.2865 |
1.0862 |
1.0862 |
2.2923 |
3.3243 |
| C4 |
2.2844 |
2.2922 |
1.4987 |
|
1.3217 |
3.3402 |
2.1731 |
2.1731 |
1.0693 |
2.1561 |
| C5 |
1.4209 |
2.1514 |
2.2718 |
1.3217 |
| 3.1872 |
3.0300 |
3.0300 |
2.1453 |
1.0698 |
| H6 |
2.0416 |
1.0747 |
2.2865 |
3.3402 |
3.1872 |
| 2.6809 |
2.6809 |
4.3644 |
4.1233 |
| H7 |
3.0515 |
2.1512 |
1.0862 |
2.1731 |
3.0300 |
2.6809 |
| 1.7491 |
2.7273 |
4.0378 |
| H8 |
3.0515 |
2.1512 |
1.0862 |
2.1731 |
3.0300 |
2.6809 |
1.7491 |
| 2.7273 |
4.0378 |
| H9 |
3.3189 |
3.3391 |
2.2923 |
1.0693 |
2.1453 |
4.3644 |
2.7273 |
2.7273 |
| 2.6340 |
| H10 |
2.1518 |
3.1421 |
3.3243 |
2.1561 |
1.0698 |
4.1233 |
4.0378 |
4.0378 |
2.6340 |
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Maximum atom distance is 4.3644Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
113.818 |
|
N1 |
C5 |
C4 |
112.746 |
|
C2 |
N1 |
C5 |
106.623 |
|
C2 |
C3 |
C4 |
99.669 |
|
C3 |
C4 |
C5 |
107.145 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
121.826 |
|
N1 |
C5 |
H10 |
118.844 |
|
C2 |
C3 |
H7 |
111.503 |
|
C2 |
C3 |
H8 |
111.503 |
|
C3 |
C2 |
H6 |
124.356 |
|
C3 |
C4 |
H9 |
125.580 |
|
C4 |
C3 |
H7 |
113.459 |
|
C4 |
C3 |
H8 |
113.459 |
|
C4 |
C5 |
H10 |
128.411 |
|
C5 |
C4 |
H9 |
127.274 |
|
H7 |
C3 |
H8 |
107.245 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.