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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
HF/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5750 |
0.5834 |
0.0370 |
|
0.0216 |
-0.8189 |
0.0370 |
| C2 |
0.8292 |
0.1019 |
-0.0047 |
|
-0.6754 |
0.4918 |
-0.0047 |
| O3 |
-1.4934 |
-0.4466 |
-0.1128 |
|
1.3960 |
-0.6936 |
-0.1128 |
| H4 |
-0.7137 |
1.1310 |
0.9630 |
|
-0.2510 |
-1.3136 |
0.9630 |
| H5 |
-0.7255 |
1.2681 |
-0.7841 |
|
-0.3360 |
-1.4218 |
-0.7841 |
| H6 |
-1.4437 |
-1.0413 |
0.6239 |
|
1.7658 |
-0.2252 |
0.6239 |
| N7 |
1.9007 |
-0.2711 |
-0.0134 |
|
-1.2034 |
1.4959 |
-0.0134 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
| C1 |
|
1.4851 |
1.3882 |
1.0847 |
1.0796 |
1.9337 |
2.6194 |
| C2 |
1.4851 |
| 2.3890 |
2.0919 |
2.0939 |
2.6208 |
1.1345 |
| O3 |
1.3882 |
2.3890 |
| 2.0626 |
1.9952 |
0.9481 |
3.4001 |
| H4 |
1.0847 |
2.0919 |
2.0626 |
| 1.7525 |
2.3167 |
3.1231 |
| H5 |
1.0796 |
2.0939 |
1.9952 |
1.7525 |
| 2.7986 |
3.1400 |
| H6 |
1.9337 |
2.6208 |
0.9481 |
2.3167 |
2.7986 |
| 3.4906 |
| N7 |
2.6194 |
1.1345 |
3.4001 |
3.1231 |
3.1400 |
3.4906 |
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Maximum atom distance is 3.4906Å
between atoms H6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N7 |
178.797 |
|
C2 |
C1 |
O3 |
112.458 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
110.301 |
|
C2 |
C1 |
H4 |
107.971 |
|
C2 |
C1 |
H5 |
108.426 |
|
O3 |
C1 |
H4 |
112.462 |
|
O3 |
C1 |
H5 |
107.235 |
|
H4 |
C1 |
H5 |
108.138 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.