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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
B97D3/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5680 |
0.5944 |
0.0384 |
|
-0.5654 |
0.5978 |
0.0152 |
| C2 |
0.8258 |
0.1203 |
-0.0075 |
|
0.8261 |
0.1164 |
-0.0210 |
| O3 |
-1.5144 |
-0.4548 |
-0.1069 |
|
-1.5170 |
-0.4531 |
-0.0709 |
| H4 |
-0.7088 |
1.1598 |
0.9723 |
|
-0.6953 |
1.2079 |
0.9222 |
| H5 |
-0.7363 |
1.2830 |
-0.7955 |
|
-0.7391 |
1.2465 |
-0.8492 |
| H6 |
-1.3692 |
-1.0970 |
0.5995 |
|
-1.3675 |
-1.0614 |
0.6641 |
| N7 |
1.9118 |
-0.2851 |
-0.0151 |
|
1.9106 |
-0.2934 |
-0.0193 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
| C1 |
|
1.4728 |
1.4204 |
1.1008 |
1.0945 |
1.9538 |
2.6317 |
| C2 |
1.4728 |
| 2.4119 |
2.0965 |
2.1006 |
2.5823 |
1.1593 |
| O3 |
1.4204 |
2.4119 |
| 2.1025 |
2.0248 |
0.9657 |
3.4317 |
| H4 |
1.1008 |
2.0965 |
2.1025 |
| 1.7723 |
2.3808 |
3.1513 |
| H5 |
1.0945 |
2.1006 |
2.0248 |
1.7723 |
| 2.8304 |
3.1750 |
| H6 |
1.9538 |
2.5823 |
0.9657 |
2.3808 |
2.8304 |
| 3.4354 |
| N7 |
2.6317 |
1.1593 |
3.4317 |
3.1513 |
3.1750 |
3.4354 |
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Maximum atom distance is 3.4354Å
between atoms H6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N7 |
177.800 |
|
C2 |
C1 |
O3 |
112.931 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
108.432 |
|
C2 |
C1 |
H4 |
108.231 |
|
C2 |
C1 |
H5 |
108.921 |
|
O3 |
C1 |
H4 |
112.390 |
|
O3 |
C1 |
H5 |
106.518 |
|
H4 |
C1 |
H5 |
107.670 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.