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Geometry for HOCH2CN (cyanomethanol) 1A C1

1910171554
1S/C2H3NO/c3-1-2-4/h4H,2H2 INChIKey=LTYRAPJYLUPLCI-UHFFFAOYSA-N

HF/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5775 0.5955 0.0370   -0.5745 0.5994 0.0109
C2 0.8452 0.1066 0.0012   0.8456 0.1025 -0.0135
O3 -1.5361 -0.4587 -0.1191   -1.5393 -0.4571 -0.0779
H4 -0.7202 1.1552 0.9721   -0.7048 1.2094 0.9158
H5 -0.7233 1.2926 -0.7964   -0.7264 1.2511 -0.8574
H6 -1.4056 -1.0285 0.6817   -1.4025 -0.9834 0.7512
N7 1.9331 -0.2803 -0.0191   1.9316 -0.2902 -0.0244
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 N7
C1 1.5048 1.4335 1.0991 1.0962 1.9337 2.6596
C2 1.5048 2.4505 2.1196 2.1220 2.6111 1.1548
O3 1.4335 2.4505 2.1121 2.0461 0.9915 3.4753
H4 1.0991 2.1196 2.1121 1.7738 2.3071 3.1754
H5 1.0962 2.1220 2.0461 1.7738 2.8351 3.1835
H6 1.9337 2.6111 0.9915 2.3071 2.8351 3.4926
N7 2.6596 1.1548 3.4753 3.1754 3.1835 3.4926
Maximum atom distance is 3.4926Å between atoms H6 and N7.
picture of cyanomethanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N7 179.292 C2 C1 O3 113.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H6 104.279 C2 C1 H4 107.966
C2 C1 H5 108.317 O3 C1 H4 112.351
O3 C1 H5 107.212 H4 C1 H5 107.806

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