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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
Maximum atom distance is 4.4125Å between atoms H7 and H10.
picture of pyrrole, beta-protonated
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.