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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

wB97X-D/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0668 0.0000 0.0285   2.0668 0.0000 -0.0277
H2 2.4570 -0.8860 -0.4778   2.4568 0.8860 0.4788
H3 2.4569 0.8864 -0.4773   2.4567 -0.8864 0.4782
H4 2.4176 -0.0003 1.0662   2.4180 0.0003 -1.0653
C5 -1.4863 0.7093 0.0172   -1.4863 -0.7093 -0.0177
H6 -2.3492 1.3605 0.0259   -2.3492 -1.3605 -0.0268
C7 -1.4863 -0.7093 0.0172   -1.4863 0.7093 -0.0177
H8 -2.3492 -1.3605 0.0259   -2.3492 1.3605 -0.0267
C9 -0.1736 -1.1151 -0.0162   -0.1736 1.1151 0.0161
H10 0.2665 -2.1019 -0.0263   0.2665 2.1019 0.0264
C11 -0.1736 1.1151 -0.0162   -0.1736 -1.1151 0.0161
H12 0.2665 2.1019 -0.0263   0.2665 -2.1019 0.0264
N13 0.6216 0.0000 -0.0419   0.6216 -0.0000 0.0421
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 H10 C11 H12 N13
C1 1.0925 1.0925 1.0954 3.6232 4.6208 3.6232 4.6208 2.5029 2.7680 2.5029 2.7680 1.4469
H2 1.0925 1.7724 1.7805 4.2824 5.3291 3.9781 4.8557 2.6805 2.5456 3.3372 3.7323 2.0841
H3 1.0925 1.7724 1.7805 3.9780 4.8556 4.2825 5.3292 3.3373 3.7324 2.6804 2.5454 2.0841
H4 1.0954 1.7805 1.7805 4.1042 5.0652 4.1041 5.0651 3.0213 3.1996 3.0216 3.2000 2.1103
C5 3.6232 4.2824 3.9780 4.1042 1.0811 1.4185 2.2424 2.2478 3.3131 1.3744 2.2391 2.2248
H6 4.6208 5.3291 4.8556 5.0652 1.0811 2.2424 2.7209 3.2960 4.3397 2.1899 2.7193 3.2682
C7 3.6232 3.9781 4.2825 4.1041 1.4185 2.2424 1.0811 1.3744 2.2391 2.2478 3.3131 2.2248
H8 4.6208 4.8557 5.3292 5.0651 2.2424 2.7209 1.0811 2.1898 2.7193 3.2960 4.3397 3.2682
C9 2.5029 2.6805 3.3373 3.0213 2.2478 3.2960 1.3744 2.1898 1.0806 2.2301 3.2469 1.3698
H10 2.7680 2.5456 3.7324 3.1996 3.3131 4.3397 2.2391 2.7193 1.0806 3.2469 4.2038 2.1317
C11 2.5029 3.3372 2.6804 3.0216 1.3744 2.1899 2.2478 3.2960 2.2301 3.2469 1.0806 1.3698
H12 2.7680 3.7323 2.5454 3.2000 2.2391 2.7193 3.3131 4.3397 3.2469 4.2038 1.0806 2.1317
N13 1.4469 2.0841 2.0841 2.1103 2.2248 3.2682 2.2248 3.2682 1.3698 2.1317 1.3698 2.1317
Maximum atom distance is 5.3292Å 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 125.374 C1 N13 C11 125.375
C5 C7 C9 107.173 C5 C11 N13 108.335
C7 C5 C11 107.173 C7 C9 N13 108.335
C9 N13 C11 108.984
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.411 H2 C1 H4 108.931
H2 C1 N13 109.521 H3 C1 H4 108.931
H3 C1 N13 109.520 H4 C1 N13 111.469
C5 C7 H8 127.040 C5 C11 H12 131.212
H6 C5 C7 127.040 H6 C5 C11 125.781
C7 C9 H10 131.212 H8 C7 C9 125.781
H10 C9 N13 120.453 H12 C11 N13 120.453

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