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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.
picture of 1H-Pyrrole, 1-methyl-
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.