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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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Geometry for HOCH2CN (cyanomethanol)
1A C1
1910171554
1S/C2H3NO/c3-1-2-4/h4H,2H2 INChIKey=LTYRAPJYLUPLCI-UHFFFAOYSA-N
PBEPBE/6-31G(2df,p)
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.5743 |
0.5911 |
0.0383 |
|
0.5733 |
-0.5900 |
0.0629 |
C2 |
0.8235 |
0.1242 |
-0.0071 |
|
-0.8238 |
-0.1222 |
0.0067 |
O3 |
-1.5128 |
-0.4593 |
-0.1088 |
|
1.5128 |
0.4491 |
-0.1457 |
H4 |
-0.7141 |
1.1721 |
0.9737 |
|
0.7205 |
-1.1233 |
1.0251 |
H5 |
-0.7458 |
1.2860 |
-0.8011 |
|
0.7355 |
-1.3268 |
-0.7418 |
H6 |
-1.3621 |
-1.0861 |
0.6189 |
|
1.3702 |
1.1123 |
0.5507 |
N7 |
1.9185 |
-0.2843 |
-0.0155 |
|
-1.9180 |
0.2883 |
-0.0123 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
C1 |
|
1.4744 |
1.4162 |
1.1099 |
1.1031 |
1.9418 |
2.6427 |
C2 |
1.4744 |
| 2.4102 |
2.1034 |
2.1078 |
2.5756 |
1.1688 |
O3 |
1.4162 |
2.4102 |
| 2.1144 |
2.0282 |
0.9722 |
3.4371 |
H4 |
1.1099 |
2.1034 |
2.1144 |
| 1.7787 |
2.3759 |
3.1671 |
H5 |
1.1031 |
2.1078 |
2.0282 |
1.7787 |
| 2.8325 |
3.1909 |
H6 |
1.9418 |
2.5756 |
0.9722 |
2.3759 |
2.8325 |
| 3.4363 |
N7 |
2.6427 |
1.1688 |
3.4371 |
3.1671 |
3.1909 |
3.4363 |
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Maximum atom distance is 3.4371Å
between atoms O3 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N7 |
177.593 |
|
C2 |
C1 |
O3 |
112.967 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O3 |
H6 |
107.321 |
|
C2 |
C1 |
H4 |
108.127 |
C2 |
C1 |
H5 |
108.869 |
|
O3 |
C1 |
H4 |
113.096 |
O3 |
C1 |
H5 |
106.566 |
|
H4 |
C1 |
H5 |
106.975 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.