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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
MP2/3-21G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.5642 |
0.6156 |
0.0369 |
|
-0.5616 |
0.6190 |
0.0113 |
C2 |
0.8363 |
0.1286 |
0.0033 |
|
0.8368 |
0.1252 |
-0.0119 |
O3 |
-1.5412 |
-0.4701 |
-0.1160 |
|
-1.5440 |
-0.4691 |
-0.0758 |
H4 |
-0.7161 |
1.1931 |
0.9582 |
|
-0.7018 |
1.2432 |
0.9035 |
H5 |
-0.7385 |
1.2757 |
-0.8150 |
|
-0.7425 |
1.2355 |
-0.8712 |
H6 |
-1.4491 |
-1.0628 |
0.6759 |
|
-1.4456 |
-1.0212 |
0.7442 |
N7 |
1.9430 |
-0.3015 |
-0.0189 |
|
1.9416 |
-0.3100 |
-0.0237 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
C1 |
|
1.4832 |
1.4685 |
1.0979 |
1.0916 |
2.0021 |
2.6702 |
C2 |
1.4832 |
| 2.4546 |
2.1107 |
2.1131 |
2.6636 |
1.1875 |
O3 |
1.4685 |
2.4546 |
| 2.1449 |
2.0447 |
0.9934 |
3.4896 |
H4 |
1.0979 |
2.1107 |
2.1449 |
| 1.7752 |
2.3887 |
3.2030 |
H5 |
1.0916 |
2.1131 |
2.0447 |
1.7752 |
| 2.8629 |
3.2111 |
H6 |
2.0021 |
2.6636 |
0.9934 |
2.3887 |
2.8629 |
| 3.5452 |
N7 |
2.6702 |
1.1875 |
3.4896 |
3.2030 |
3.2111 |
3.5452 |
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Maximum atom distance is 3.5452Å
between atoms H6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N7 |
177.920 |
|
C2 |
C1 |
O3 |
112.526 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O3 |
H6 |
107.247 |
|
C2 |
C1 |
H4 |
108.806 |
C2 |
C1 |
H5 |
109.367 |
|
O3 |
C1 |
H4 |
112.590 |
O3 |
C1 |
H5 |
105.048 |
|
H4 |
C1 |
H5 |
108.343 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.