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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

MP3=FULL/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0706 -0.0000 0.0273   2.0707 0.0000 -0.0257
H2 2.4567 -0.8862 -0.4817   2.4563 0.8862 0.4836
H3 2.4567 0.8866 -0.4809   2.4563 -0.8866 0.4828
H4 2.4271 -0.0004 1.0630   2.4279 0.0004 -1.0611
C5 -1.4886 0.7133 0.0159   -1.4885 -0.7133 -0.0171
H6 -2.3536 1.3629 0.0230   -2.3535 -1.3629 -0.0249
C7 -1.4886 -0.7133 0.0159   -1.4885 0.7133 -0.0171
H8 -2.3536 -1.3629 0.0230   -2.3535 1.3629 -0.0249
C9 -0.1740 -1.1173 -0.0139   -0.1741 1.1173 0.0137
H10 0.2606 -2.1082 -0.0246   0.2606 2.1082 0.0248
C11 -0.1740 1.1173 -0.0138   -0.1741 -1.1173 0.0137
H12 0.2606 2.1082 -0.0246   0.2606 -2.1082 0.0248
N13 0.6247 0.0000 -0.0409   0.6247 -0.0000 0.0414
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 H10 C11 H12 N13
C1 1.0924 1.0924 1.0954 3.6300 4.6294 3.6300 4.6294 2.5077 2.7791 2.5077 2.7791 1.4475
H2 1.0924 1.7728 1.7808 4.2862 5.3340 3.9803 4.8601 2.6820 2.5544 3.3397 3.7414 2.0823
H3 1.0924 1.7728 1.7808 3.9802 4.8599 4.2862 5.3341 3.3398 3.7416 2.6818 2.5541 2.0823
H4 1.0954 1.7808 1.7808 4.1156 5.0788 4.1154 5.0786 3.0287 3.2123 3.0290 3.2129 2.1136
C5 3.6300 4.2862 3.9802 4.1156 1.0818 1.4267 2.2492 2.2539 3.3200 1.3755 2.2376 2.2311
H6 4.6294 5.3340 4.8599 5.0788 1.0818 2.2492 2.7258 3.3019 4.3457 2.1936 2.7188 3.2759
C7 3.6300 3.9803 4.2862 4.1154 1.4267 2.2492 1.0818 1.3755 2.2377 2.2539 3.3200 2.2311
H8 4.6294 4.8601 5.3341 5.0786 2.2492 2.7258 1.0818 2.1936 2.7188 3.3019 4.3457 3.2759
C9 2.5077 2.6820 3.3398 3.0287 2.2539 3.3019 1.3755 2.1936 1.0822 2.2345 3.2547 1.3737
H10 2.7791 2.5544 3.7416 3.2123 3.3200 4.3457 2.2377 2.7188 1.0822 3.2547 4.2165 2.1395
C11 2.5077 3.3397 2.6818 3.0290 1.3755 2.1936 2.2539 3.3019 2.2345 3.2547 1.0822 1.3737
H12 2.7791 3.7414 2.5541 3.2129 2.2376 2.7188 3.3200 4.3457 3.2547 4.2165 1.0822 2.1395
N13 1.4475 2.0823 2.0823 2.1136 2.2311 3.2759 2.2311 3.2759 1.3737 2.1395 1.3737 2.1395
Maximum atom distance is 5.3341Å 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 125.442 C1 N13 C11 125.443
C5 C7 C9 107.077 C5 C11 N13 108.497
C7 C5 C11 107.077 C7 C9 N13 108.497
C9 N13 C11 108.847
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.467 H2 C1 H4 108.978
H2 C1 N13 109.336 H3 C1 H4 108.978
H3 C1 N13 109.334 H4 C1 N13 111.688
C5 C7 H8 126.904 C5 C11 H12 130.768
H6 C5 C7 126.904 H6 C5 C11 126.013
C7 C9 H10 130.768 H8 C7 C9 126.013
H10 C9 N13 120.733 H12 C11 N13 120.733

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