return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

PBEPBE/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0739 -0.0000 0.0244   2.0739 0.0000 -0.0227
H2 2.4648 -0.8892 -0.4857   2.4644 0.8892 0.4877
H3 2.4647 0.8896 -0.4851   2.4643 -0.8896 0.4871
H4 2.4382 -0.0004 1.0633   2.4390 0.0004 -1.0613
C5 -1.4938 0.7109 0.0143   -1.4938 -0.7109 -0.0155
H6 -2.3606 1.3638 0.0193   -2.3606 -1.3638 -0.0212
C7 -1.4938 -0.7109 0.0143   -1.4938 0.7109 -0.0155
H8 -2.3606 -1.3638 0.0192   -2.3606 1.3638 -0.0211
C9 -0.1730 -1.1211 -0.0127   -0.1730 1.1211 0.0126
H10 0.2669 -2.1129 -0.0213   0.2669 2.1129 0.0215
C11 -0.1730 1.1211 -0.0127   -0.1730 -1.1211 0.0126
H12 0.2669 2.1129 -0.0212   0.2669 -2.1129 0.0214
N13 0.6254 0.0000 -0.0362   0.6254 0.0000 0.0367
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 H10 C11 H12 N13
C1 1.0971 1.0971 1.1009 3.6379 4.6395 3.6379 4.6395 2.5114 2.7806 2.5114 2.7806 1.4497
H2 1.0971 1.7788 1.7861 4.2989 5.3493 3.9940 4.8749 2.6899 2.5581 3.3501 3.7496 2.0919
H3 1.0971 1.7788 1.7861 3.9939 4.8748 4.2989 5.3494 3.3502 3.7498 2.6897 2.5578 2.0918
H4 1.1009 1.7861 1.7861 4.1312 5.0970 4.1311 5.0968 3.0385 3.2177 3.0387 3.2182 2.1201
C5 3.6379 4.2989 3.9939 4.1312 1.0852 1.4217 2.2484 2.2587 3.3279 1.3833 2.2510 2.2359
H6 4.6395 5.3493 4.8748 5.0970 1.0852 2.2484 2.7275 3.3108 4.3581 2.2013 2.7325 3.2832
C7 3.6379 3.9940 4.2989 4.1311 1.4217 2.2484 1.0852 1.3833 2.2510 2.2587 3.3279 2.2359
H8 4.6395 4.8749 5.3494 5.0968 2.2484 2.7275 1.0852 2.2013 2.7325 3.3108 4.3581 3.2832
C9 2.5114 2.6899 3.3502 3.0385 2.2587 3.3108 1.3833 2.2013 1.0850 2.2423 3.2639 1.3766
H10 2.7806 2.5581 3.7498 3.2177 3.3279 4.3581 2.2510 2.7325 1.0850 3.2639 4.2258 2.1432
C11 2.5114 3.3501 2.6897 3.0387 1.3833 2.2013 2.2587 3.3108 2.2423 3.2639 1.0850 1.3766
H12 2.7806 3.7496 2.5578 3.2182 2.2510 2.7325 3.3279 4.3581 3.2639 4.2258 1.0850 2.1432
N13 1.4497 2.0919 2.0918 2.1201 2.2359 3.2832 2.2359 3.2832 1.3766 2.1432 1.3766 2.1432
Maximum atom distance is 5.3494Å 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 125.365 C1 N13 C11 125.365
C5 C7 C9 107.253 C5 C11 N13 108.214
C7 C5 C11 107.253 C7 C9 N13 108.214
C9 N13 C11 109.063
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.325 H2 C1 H4 108.700
H2 C1 N13 109.665 H3 C1 H4 108.700
H3 C1 N13 109.663 H4 C1 N13 111.716
C5 C7 H8 126.987 C5 C11 H12 131.176
H6 C5 C7 126.987 H6 C5 C11 125.754
C7 C9 H10 131.176 H8 C7 C9 125.754
H10 C9 N13 120.610 H12 C11 N13 120.609

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