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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

MP2/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6939 -0.8237 0.0000   -0.8714 0.6330 0.0000
O2 0.2104 -1.9404 0.0000   -1.9505 0.0705 0.0000
N3 0.0000 0.3443 0.0000   0.3434 0.0247 0.0000
C4 -1.4472 0.3454 0.0000   0.4485 -1.4186 0.0000
C5 0.6618 1.6231 0.0000   1.5714 0.7767 0.0000
H6 1.7820 -0.6449 0.0000   -0.7712 1.7311 0.0000
H7 -1.7795 -0.6868 0.0000   -0.5572 -1.8242 0.0000
H8 -1.8297 0.8501 0.8874   0.9793 -1.7639 0.8874
H9 -1.8297 0.8501 -0.8874   0.9793 -1.7639 -0.8874
H10 1.7379 1.4700 0.0000   1.3414 1.8390 0.0000
H11 0.3922 2.2026 -0.8848   2.1687 0.5494 -0.8848
H12 0.3922 2.2026 0.8848   2.1687 0.5494 0.8848
Atom - Atom Distances (Å)
  C1 O2 N3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C1 1.2169 1.3586 2.4395 2.4471 1.1027 2.4772 3.1556 3.1556 2.5201 3.1674 3.1674
O2 1.2169 2.2944 2.8236 3.5920 2.0368 2.3518 3.5688 3.5688 3.7369 4.2403 4.2403
N3 1.3586 2.2944 1.4472 1.4400 2.0381 2.0566 2.0955 2.0955 2.0706 2.0952 2.0952
C4 2.4395 2.8236 1.4472 2.4659 3.3776 1.0844 1.0901 1.0901 3.3778 2.7596 2.7596
C5 2.4471 3.5920 1.4400 2.4659 2.5295 3.3609 2.7555 2.7555 1.0869 1.0915 1.0915
H6 1.1027 2.0368 2.0381 3.3776 2.5295 3.5617 4.0083 4.0083 2.1153 3.2897 3.2897
H7 2.4772 2.3518 2.0566 1.0844 3.3609 3.5617 1.7754 1.7754 4.1260 3.7213 3.7213
H8 3.1556 3.5688 2.0955 1.0901 2.7555 4.0083 1.7754 1.7747 3.7282 3.1475 2.6012
H9 3.1556 3.5688 2.0955 1.0901 2.7555 4.0083 1.7754 1.7747 3.7282 2.6012 3.1475
H10 2.5201 3.7369 2.0706 3.3778 1.0869 2.1153 4.1260 3.7282 3.7282 1.7693 1.7693
H11 3.1674 4.2403 2.0952 2.7596 1.0915 3.2897 3.7213 3.1475 2.6012 1.7693 1.7695
H12 3.1674 4.2403 2.0952 2.7596 1.0915 3.2897 3.7213 2.6012 3.1475 1.7693 1.7695
Maximum atom distance is 4.2403Å 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 120.760 C1 N3 C5 121.922
O2 C1 N3 125.871 C4 N3 C5 117.318
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 122.748 N3 C1 H6 111.380
N3 C4 H7 107.799 N3 C4 H8 110.565
N3 C4 H9 110.565 N3 C5 H10 109.264
N3 C5 H11 110.976 N3 C5 H12 110.976
H7 C4 H8 109.460 H7 C4 H9 109.460
H8 C4 H9 108.971 H10 C5 H11 108.623
H10 C5 H12 108.623 H11 C5 H12 108.316

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