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 HCONHCH3 (N-methylformamide) 1A' C1 cis

1910171554
InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4) INChIKey=ATHHXGZTWNVVOU-UHFFFAOYSA-N

B97D3/6-311+G(3df,2p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8697 0.4284 -0.0000   0.8425 0.4797 -0.0000
O2 1.4171 -0.6603 0.0000   1.4541 -0.5743 0.0000
N3 -0.4764 0.6397 -0.0000   -0.5138 0.6101 -0.0000
C4 -1.4589 -0.4332 -0.0000   -1.4303 -0.5198 -0.0000
H5 1.4334 1.3855 -0.0000   1.3479 1.4689 -0.0000
H6 -0.7964 1.5971 -0.0000   -0.8906 1.5466 -0.0000
H7 -2.0931 -0.3852 -0.8917   -2.0663 -0.5098 -0.8917
H8 -0.9170 -1.3795 0.0003   -0.8328 -1.4320 0.0003
H9 -2.0935 -0.3849 0.8915   -2.0667 -0.5095 0.8915
Atom - Atom Distances (Å)
  C1 O2 N3 C4 H5 H6 H7 H8 H9
C1 1.2186 1.3625 2.4828 1.1108 2.0351 3.1993 2.5418 3.1994
O2 1.2186 2.2968 2.8849 2.0459 3.1615 3.6321 2.4424 3.6324
N3 1.3625 2.2968 1.4548 2.0502 1.0095 2.1118 2.0668 2.1118
C4 2.4828 2.8849 1.4548 3.4166 2.1357 1.0953 1.0904 1.0953
H5 1.1108 2.0459 2.0502 3.4166 2.2398 4.0456 3.6290 4.0457
H6 2.0351 3.1615 1.0095 2.1357 2.2398 2.5311 2.9791 2.5309
H7 3.1993 3.6321 2.1118 1.0953 4.0456 2.5311 1.7798 1.7832
H8 2.5418 2.4424 2.0668 1.0904 3.6290 2.9791 1.7798 1.7798
H9 3.1994 3.6324 2.1118 1.0953 4.0457 2.5309 1.7832 1.7798
Maximum atom distance is 4.0457Å between atoms H5 and H9.
picture of N-methylformamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 C4 122.419 O2 C1 N3 125.279
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H6 118.017 O2 C1 H5 122.898
N3 C1 H5 111.812 N3 C4 H7 109.302
N3 C4 H8 109.361 N3 C4 H9 111.834
C4 N3 H6 119.025 H7 C4 H8 109.131
H7 C4 H9 109.026 H8 C4 H9 108.144

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