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

B2PLYP=FULL/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8669 0.4508 0.0005   -0.8948 0.3925 0.0022
O2 1.4056 -0.6768 0.0013   -1.3579 -0.7681 -0.0002
N3 -0.4853 0.6639 -0.0124   0.4404 0.6945 -0.0106
C4 -1.4376 -0.4520 0.0026   1.4643 -0.3561 0.0006
H5 1.4513 1.3838 0.0081   -1.5395 1.2849 0.0130
H6 -0.8281 1.6102 0.0494   0.7200 1.6612 0.0540
H7 -2.4370 -0.0745 -0.2194   2.4365 0.0873 -0.2206
H8 -1.1570 -1.1880 -0.7541   1.2324 -1.1067 -0.7582
H9 -1.4529 -0.9574 0.9741   1.5135 -0.8623 0.9705
Atom - Atom Distances (Å)
  C1 O2 N3 C4 H5 H6 H7 H8 H9
C1 1.2496 1.3689 2.4751 1.1010 2.0542 3.3526 2.7113 2.8831
O2 1.2496 2.3180 2.8521 2.0611 3.1972 3.8958 2.7201 3.0325
N3 1.3689 2.3180 1.4671 2.0662 1.0084 2.0970 2.1049 2.1302
C4 2.4751 2.8521 1.4671 3.4229 2.1510 1.0911 1.0923 1.0952
H5 1.1010 2.0611 2.0662 3.4229 2.2910 4.1591 3.7414 3.8534
H6 2.0542 3.1972 1.0084 2.1510 2.2910 2.3451 2.9298 2.7996
H7 3.3526 3.8958 2.0970 1.0911 4.1591 2.3451 1.7789 1.7811
H8 2.7113 2.7201 2.1049 1.0923 3.7414 2.9298 1.7789 1.7684
H9 2.8831 3.0325 2.1302 1.0952 3.8534 2.7996 1.7811 1.7684
Maximum atom distance is 4.1591Å between atoms H5 and H7.
picture of N-methylformamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 C4 121.512 O2 C1 N3 124.493
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H6 118.768 O2 C1 H5 122.400
N3 C1 H5 113.107 N3 C4 H7 109.228
N3 C4 H8 109.794 N3 C4 H9 111.659
C4 N3 H6 119.507 H7 C4 H8 109.121
H7 C4 H9 109.107 H8 C4 H9 107.890

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