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Geometry for CH3NCO (methylisocyante) 1A' Cs

1910171554
1S/C2H3NO/c1-3-2-4/h1H3 INChIKey=HAMGRBXTJNITHG-UHFFFAOYSA-N

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3432 1.0964 0.0000   1.7222 0.2015 0.0000
N2 0.0000 0.5890 0.0000   0.4230 -0.4100 0.0000
C3 -0.5592 -0.4762 0.0000   -0.7311 -0.0701 0.0000
O4 -1.2233 -1.4457 0.0000   -1.8895 0.1278 0.0000
H5 1.3070 2.1895 0.0000   2.4818 -0.5853 0.0000
H6 1.8876 0.7657 0.8935   1.8635 0.8225 0.8935
H7 1.8876 0.7657 -0.8935   1.8635 0.8225 -0.8935
Atom - Atom Distances (Å)
  C1 N2 C3 O4 H5 H6 H7
C1 1.4359 2.4683 3.6124 1.0937 1.0973 1.0973
N2 1.4359 1.2031 2.3742 2.0663 2.0958 2.0958
C3 2.4683 1.2031 1.1752 3.2540 2.8857 2.8857
O4 3.6124 2.3742 1.1752 4.4291 3.9200 3.9200
H5 1.0937 2.0663 3.2540 4.4291 1.7784 1.7784
H6 1.0973 2.0958 2.8857 3.9200 1.7784 1.7871
H7 1.0973 2.0958 2.8857 3.9200 1.7784 1.7871
Maximum atom distance is 4.4291Å between atoms O4 and H5.
picture of methylisocyante
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 C3 138.391 N2 C3 O4 173.290
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 108.793 N2 C1 H6 110.950
N2 C1 H7 110.950 H5 C1 H6 108.522
H5 C1 H7 108.522 H6 C1 H7 109.037

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