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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/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7223 -0.8239 0.0000   -0.8752 0.6593 0.0000
O2 0.2190 -1.9811 0.0000   -1.9919 0.0716 0.0000
N3 0.0000 0.3563 0.0000   0.3553 0.0264 0.0000
C4 -1.4778 0.3245 0.0000   0.4331 -1.4497 0.0000
C5 0.6647 1.6723 0.0000   1.6184 0.7868 0.0000
H6 1.8145 -0.6608 0.0000   -0.7935 1.7605 0.0000
H7 -1.7978 -0.7197 0.0000   -0.5845 -1.8462 0.0000
H8 -1.8735 0.8282 0.8933   0.9648 -1.8070 0.8933
H9 -1.8735 0.8282 -0.8933   0.9648 -1.8070 -0.8933
H10 1.7525 1.5392 0.0000   1.4051 1.8617 0.0000
H11 0.3853 2.2517 -0.8918   2.2169 0.5511 -0.8918
H12 0.3853 2.2517 0.8918   2.2169 0.5511 0.8918
Atom - Atom Distances (Å)
  C1 O2 N3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C1 1.2619 1.3837 2.4818 2.4969 1.1043 2.5223 3.2041 3.2041 2.5779 3.2200 3.2200
O2 1.2619 2.3476 2.8626 3.6804 2.0709 2.3788 3.6151 3.6151 3.8398 4.3289 4.3289
N3 1.3837 2.3476 1.4781 1.4743 2.0801 2.0952 2.1286 2.1286 2.1143 2.1299 2.1299
C4 2.4818 2.8626 1.4781 2.5311 3.4365 1.0921 1.0993 1.0993 3.4511 2.8249 2.8249
C5 2.4969 3.6804 1.4743 2.5311 2.6010 3.4330 2.8201 2.8201 1.0959 1.0996 1.0996
H6 1.1043 2.0709 2.0801 3.4365 2.6010 3.6128 4.0764 4.0764 2.2009 3.3646 3.3646
H7 2.5223 2.3788 2.0952 1.0921 3.4330 3.6128 1.7888 1.7888 4.2080 3.7935 3.7935
H8 3.2041 3.6151 2.1286 1.0993 2.8201 4.0764 1.7888 1.7867 3.8015 3.2117 2.6699
H9 3.2041 3.6151 2.1286 1.0993 2.8201 4.0764 1.7888 1.7867 3.8015 2.6699 3.2117
H10 2.5779 3.8398 2.1143 3.4511 1.0959 2.2009 4.2080 3.8015 3.8015 1.7810 1.7810
H11 3.2200 4.3289 2.1299 2.8249 1.0996 3.3646 3.7935 3.2117 2.6699 1.7810 1.7835
H12 3.2200 4.3289 2.1299 2.8249 1.0996 3.3646 3.7935 2.6699 3.2117 1.7810 1.7835
Maximum atom distance is 4.3289Å 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 120.235 C1 N3 C5 121.736
O2 C1 N3 125.027 C4 N3 C5 118.030
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 122.000 N3 C1 H6 112.973
N3 C4 H7 108.273 N3 C4 H8 110.491
N3 C4 H9 110.491 N3 C5 H10 109.823
N3 C5 H11 110.842 N3 C5 H12 110.842
H7 C4 H8 109.429 H7 C4 H9 109.429
H8 C4 H9 108.711 H10 C5 H11 108.434
H10 C5 H12 108.434 H11 C5 H12 108.391

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