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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
BLYP/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5699 |
0.6018 |
0.0391 |
|
-0.5674 |
0.6053 |
0.0152 |
| C2 |
0.8325 |
0.1205 |
-0.0068 |
|
0.8328 |
0.1167 |
-0.0205 |
| O3 |
-1.5301 |
-0.4587 |
-0.1091 |
|
-1.5327 |
-0.4574 |
-0.0722 |
| H4 |
-0.7170 |
1.1684 |
0.9822 |
|
-0.7034 |
1.2175 |
0.9310 |
| H5 |
-0.7455 |
1.2906 |
-0.8061 |
|
-0.7487 |
1.2529 |
-0.8608 |
| H6 |
-1.3965 |
-1.1042 |
0.6114 |
|
-1.3944 |
-1.0676 |
0.6775 |
| N7 |
1.9320 |
-0.2884 |
-0.0155 |
|
1.9308 |
-0.2965 |
-0.0198 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
| C1 |
|
1.4835 |
1.4383 |
1.1099 |
1.1044 |
1.9802 |
2.6562 |
| C2 |
1.4835 |
| 2.4347 |
2.1159 |
2.1209 |
2.6173 |
1.1731 |
| O3 |
1.4383 |
2.4347 |
| 2.1211 |
2.0400 |
0.9765 |
3.4676 |
| H4 |
1.1099 |
2.1159 |
2.1211 |
| 1.7927 |
2.4008 |
3.1836 |
| H5 |
1.1044 |
2.1209 |
2.0400 |
1.7927 |
| 2.8580 |
3.2075 |
| H6 |
1.9802 |
2.6173 |
0.9765 |
2.4008 |
2.8580 |
| 3.4839 |
| N7 |
2.6562 |
1.1731 |
3.4676 |
3.1836 |
3.2075 |
3.4839 |
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Maximum atom distance is 3.4839Å
between atoms H6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N7 |
178.018 |
|
C2 |
C1 |
O3 |
112.871 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
108.667 |
|
C2 |
C1 |
H4 |
108.494 |
|
C2 |
C1 |
H5 |
109.210 |
|
O3 |
C1 |
H4 |
112.051 |
|
O3 |
C1 |
H5 |
105.955 |
|
H4 |
C1 |
H5 |
108.112 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.