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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

PBEPBE/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7209 -0.8158 0.0000   -0.7621 0.7774 0.0000
O2 0.2233 -1.9614 0.0000   -1.9404 0.3631 0.0000
N3 0.0000 0.3622 0.0000   0.3612 -0.0259 0.0000
C4 -1.4688 0.2962 0.0000   0.1904 -1.4862 0.0000
C5 0.6489 1.6743 0.0000   1.7165 0.5275 0.0000
H6 1.8166 -0.6065 0.0000   -0.4750 1.8553 0.0000
H7 -1.7189 -0.7777 0.0000   -0.8987 -1.6589 0.0000
H8 -1.8844 0.7846 0.9006   0.6477 -1.9357 0.9006
H9 -1.8844 0.7846 -0.9006   0.6477 -1.9357 -0.9006
H10 1.7434 1.5289 0.0000   1.6497 1.6296 0.0000
H11 0.3677 2.2570 -0.8980   2.2775 0.2053 -0.8980
H12 0.3677 2.2570 0.8980   2.2775 0.2053 0.8980
Atom - Atom Distances (Å)
  C1 O2 N3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C1 1.2491 1.3810 2.4558 2.4911 1.1155 2.4401 3.1874 3.1874 2.5579 3.2207 3.2207
O2 1.2491 2.3343 2.8214 3.6606 2.0915 2.2745 3.5769 3.5769 3.8070 4.3154 4.3154
N3 1.3810 2.3343 1.4703 1.4639 2.0587 2.0625 2.1308 2.1308 2.0978 2.1288 2.1288
C4 2.4558 2.8214 1.4703 2.5267 3.4071 1.1027 1.1056 1.1056 3.4406 2.8326 2.8326
C5 2.4911 3.6606 1.4639 2.5267 2.5624 3.4087 2.8320 2.8320 1.1041 1.1068 1.1068
H6 1.1155 2.0915 2.0587 3.4071 2.5624 3.5396 4.0551 4.0551 2.1367 3.3325 3.3325
H7 2.4401 2.2745 2.0625 1.1027 3.4087 3.5396 1.8109 1.8109 4.1603 3.7908 3.7908
H8 3.1874 3.5769 2.1308 1.1056 2.8320 4.0551 1.8109 1.8012 3.8113 3.2365 2.6907
H9 3.1874 3.5769 2.1308 1.1056 2.8320 4.0551 1.8109 1.8012 3.8113 2.6907 3.2365
H10 2.5579 3.8070 2.0978 3.4406 1.1041 2.1367 4.1603 3.8113 3.8113 1.7970 1.7970
H11 3.2207 4.3154 2.1288 2.8326 1.1068 3.3325 3.7908 3.2365 2.6907 1.7970 1.7959
H12 3.2207 4.3154 2.1288 2.8326 1.1068 3.3325 3.7908 2.6907 3.2365 1.7970 1.7959
Maximum atom distance is 4.3154Å 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 118.894 C1 N3 C5 122.220
O2 C1 N3 125.059 C4 N3 C5 118.886
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 124.287 N3 C1 H6 110.654
N3 C4 H7 105.682 N3 C4 H8 110.837
N3 C4 H9 110.837 N3 C5 H10 108.746
N3 C5 H11 111.055 N3 C5 H12 111.055
H7 C4 H8 110.179 H7 C4 H9 110.179
H8 C4 H9 109.093 H10 C5 H11 108.738
H10 C5 H12 108.738 H11 C5 H12 108.452

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