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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/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5667 |
0.5936 |
0.0385 |
|
-0.5642 |
0.5970 |
0.0151 |
| C2 |
0.8271 |
0.1193 |
-0.0082 |
|
0.8274 |
0.1155 |
-0.0218 |
| O3 |
-1.5189 |
-0.4535 |
-0.1079 |
|
-1.5214 |
-0.4522 |
-0.0716 |
| H4 |
-0.7021 |
1.1586 |
0.9747 |
|
-0.6887 |
1.2071 |
0.9242 |
| H5 |
-0.7332 |
1.2849 |
-0.7942 |
|
-0.7363 |
1.2479 |
-0.8484 |
| H6 |
-1.3784 |
-1.0911 |
0.6065 |
|
-1.3763 |
-1.0551 |
0.6715 |
| N7 |
1.9146 |
-0.2860 |
-0.0151 |
|
1.9133 |
-0.2940 |
-0.0193 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
| C1 |
|
1.4730 |
1.4229 |
1.1018 |
1.0949 |
1.9544 |
2.6331 |
| C2 |
1.4730 |
| 2.4170 |
2.0940 |
2.1002 |
2.5898 |
1.1606 |
| O3 |
1.4229 |
2.4170 |
| 2.1067 |
2.0274 |
0.9678 |
3.4388 |
| H4 |
1.1018 |
2.0940 |
2.1067 |
| 1.7737 |
2.3778 |
3.1486 |
| H5 |
1.0949 |
2.1002 |
2.0274 |
1.7737 |
| 2.8325 |
3.1758 |
| H6 |
1.9544 |
2.5898 |
0.9678 |
2.3778 |
2.8325 |
| 3.4465 |
| N7 |
2.6331 |
1.1606 |
3.4388 |
3.1486 |
3.1758 |
3.4465 |
|
Maximum atom distance is 3.4465Å
between atoms H6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N7 |
177.786 |
|
C2 |
C1 |
O3 |
113.141 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
108.161 |
|
C2 |
C1 |
H4 |
107.961 |
|
C2 |
C1 |
H5 |
108.852 |
|
O3 |
C1 |
H4 |
112.487 |
|
O3 |
C1 |
H5 |
106.532 |
|
H4 |
C1 |
H5 |
107.683 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.