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Geometry for CH3NCO (methylisocyante) 1A' Cs

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

TPSSh/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3473 1.1009 0.0000   -1.7329 0.1552 0.0000
N2 0.0000 0.5852 0.0000   -0.4092 -0.4183 0.0000
C3 -0.5578 -0.4787 0.0000   0.7335 -0.0479 0.0000
O4 -1.2270 -1.4454 0.0000   1.8879 0.1752 0.0000
H5 1.3021 2.1886 0.0000   -2.4613 -0.6539 0.0000
H6 1.8885 0.7728 0.8899   -1.8904 0.7683 0.8899
H7 1.8885 0.7728 -0.8899   -1.8904 0.7683 -0.8899
Atom - Atom Distances (Å)
  C1 N2 C3 O4 H5 H6 H7
C1 1.4426 2.4748 3.6208 1.0886 1.0920 1.0920
N2 1.4426 1.2012 2.3725 2.0655 2.0961 2.0961
C3 2.4748 1.2012 1.1757 3.2517 2.8884 2.8884
O4 3.6208 2.3725 1.1757 4.4274 3.9267 3.9267
H5 1.0886 2.0655 3.2517 4.4274 1.7721 1.7721
H6 1.0920 2.0961 2.8884 3.9267 1.7721 1.7798
H7 1.0920 2.0961 2.8884 3.9267 1.7721 1.7798
Maximum atom distance is 4.4274Å 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 138.616 N2 C3 O4 172.976
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 108.569 N2 C1 H6 110.823
N2 C1 H7 110.823 H5 C1 H6 108.710
H5 C1 H7 108.710 H6 C1 H7 109.152

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