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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HOCH2CN (cyanomethanol)
1A C1
1910171554
1S/C2H3NO/c3-1-2-4/h4H,2H2 INChIKey=LTYRAPJYLUPLCI-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5676 |
0.5899 |
0.0382 |
|
-0.5653 |
0.5931 |
0.0145 |
| C2 |
0.8227 |
0.1122 |
-0.0053 |
|
0.8230 |
0.1087 |
-0.0189 |
| O3 |
-1.5081 |
-0.4496 |
-0.1094 |
|
-1.5106 |
-0.4487 |
-0.0723 |
| H4 |
-0.7098 |
1.1470 |
0.9667 |
|
-0.6964 |
1.1962 |
0.9155 |
| H5 |
-0.7285 |
1.2751 |
-0.7903 |
|
-0.7322 |
1.2370 |
-0.8454 |
| H6 |
-1.4017 |
-1.0804 |
0.6071 |
|
-1.3992 |
-1.0437 |
0.6736 |
| N7 |
1.9106 |
-0.2796 |
-0.0151 |
|
1.9094 |
-0.2872 |
-0.0198 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
| C1 |
|
1.4708 |
1.4095 |
1.0921 |
1.0871 |
1.9517 |
2.6269 |
| C2 |
1.4708 |
| 2.3998 |
2.0891 |
2.0916 |
2.5972 |
1.1563 |
| O3 |
1.4095 |
2.3998 |
| 2.0843 |
2.0114 |
0.9606 |
3.4242 |
| H4 |
1.0921 |
2.0891 |
2.0843 |
| 1.7618 |
2.3599 |
3.1410 |
| H5 |
1.0871 |
2.0916 |
2.0114 |
1.7618 |
| 2.8203 |
3.1596 |
| H6 |
1.9517 |
2.5972 |
0.9606 |
2.3599 |
2.8203 |
| 3.4641 |
| N7 |
2.6269 |
1.1563 |
3.4242 |
3.1410 |
3.1596 |
3.4641 |
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Maximum atom distance is 3.4641Å
between atoms H6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N7 |
178.520 |
|
C2 |
C1 |
O3 |
112.839 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
109.407 |
|
C2 |
C1 |
H4 |
108.297 |
|
C2 |
C1 |
H5 |
108.786 |
|
O3 |
C1 |
H4 |
112.235 |
|
O3 |
C1 |
H5 |
106.631 |
|
H4 |
C1 |
H5 |
107.886 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.