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Geometry for C3H7NO (dimethylformamide) 1A' CS

1910171554
InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 INChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N

B3LYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6917 -0.8254 0.0000   -0.7745 0.7482 0.0000
O2 0.2055 -1.9376 0.0000   -1.9183 0.3416 0.0000
N3 0.0000 0.3451 0.0000   0.3443 -0.0243 0.0000
C4 -1.4508 0.3400 0.0000   0.2369 -1.4711 0.0000
C5 0.6716 1.6258 0.0000   1.6691 0.5553 0.0000
H6 1.7832 -0.6572 0.0000   -0.5298 1.8251 0.0000
H7 -1.7874 -0.6925 0.0000   -0.8168 -1.7342 0.0000
H8 -1.8381 0.8485 0.8865   0.7168 -1.8933 0.8865
H9 -1.8381 0.8485 -0.8865   0.7168 -1.8933 -0.8865
H10 1.7499 1.4743 0.0000   1.5940 1.6416 0.0000
H11 0.4057 2.2104 -0.8852   2.2335 0.2489 -0.8852
H12 0.4057 2.2104 0.8852   2.2335 0.2489 0.8852
Atom - Atom Distances (Å)
  C1 O2 N3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C1 1.2139 1.3596 2.4389 2.4513 1.1043 2.4827 3.1603 3.1603 2.5314 3.1751 3.1751
O2 1.2139 2.2920 2.8161 3.5938 2.0319 2.3499 3.5671 3.5671 3.7451 4.2462 4.2462
N3 1.3596 2.2920 1.4508 1.4461 2.0456 2.0668 2.1019 2.1019 2.0825 2.1041 2.1041
C4 2.4389 2.8161 1.4508 2.4815 3.3842 1.0860 1.0929 1.0929 3.3957 2.7800 2.7800
C5 2.4513 3.5938 1.4461 2.4815 2.5392 3.3796 2.7728 2.7728 1.0889 1.0936 1.0936
H6 1.1043 2.0319 2.0456 3.3842 2.5392 3.5708 4.0208 4.0208 2.1317 3.3021 3.3021
H7 2.4827 2.3499 2.0668 1.0860 3.3796 3.5708 1.7785 1.7785 4.1482 3.7444 3.7444
H8 3.1603 3.5671 2.1019 1.0929 2.7728 4.0208 1.7785 1.7731 3.7485 3.1668 2.6248
H9 3.1603 3.5671 2.1019 1.0929 2.7728 4.0208 1.7785 1.7731 3.7485 2.6248 3.1668
H10 2.5314 3.7451 2.0825 3.3957 1.0889 2.1317 4.1482 3.7485 3.7485 1.7698 1.7698
H11 3.1751 4.2462 2.1041 2.7800 1.0936 3.3021 3.7444 3.1668 2.6248 1.7698 1.7703
H12 3.1751 4.2462 2.1041 2.7800 1.0936 3.3021 3.7444 2.6248 3.1668 1.7698 1.7703
Maximum atom distance is 4.2462Å between atoms O2 and H11.
picture of dimethylformamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 C4 120.379 C1 N3 C5 121.746
O2 C1 N3 125.803 C4 N3 C5 117.876
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 122.375 N3 C1 H6 111.822
N3 C4 H7 108.263 N3 C4 H8 110.655
N3 C4 H9 110.655 N3 C5 H10 109.672
N3 C5 H11 111.133 N3 C5 H12 111.133
H7 C4 H8 109.417 H7 C4 H9 109.417
H8 C4 H9 108.417 H10 C5 H11 108.368
H10 C5 H12 108.368 H11 C5 H12 108.078

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