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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
HF/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5775 |
0.5955 |
0.0370 |
|
-0.5745 |
0.5994 |
0.0109 |
| C2 |
0.8452 |
0.1066 |
0.0012 |
|
0.8456 |
0.1025 |
-0.0135 |
| O3 |
-1.5361 |
-0.4587 |
-0.1191 |
|
-1.5393 |
-0.4571 |
-0.0779 |
| H4 |
-0.7202 |
1.1552 |
0.9721 |
|
-0.7048 |
1.2094 |
0.9158 |
| H5 |
-0.7233 |
1.2926 |
-0.7964 |
|
-0.7264 |
1.2511 |
-0.8574 |
| H6 |
-1.4056 |
-1.0285 |
0.6817 |
|
-1.4025 |
-0.9834 |
0.7512 |
| N7 |
1.9331 |
-0.2803 |
-0.0191 |
|
1.9316 |
-0.2902 |
-0.0244 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
| C1 |
|
1.5048 |
1.4335 |
1.0991 |
1.0962 |
1.9337 |
2.6596 |
| C2 |
1.5048 |
| 2.4505 |
2.1196 |
2.1220 |
2.6111 |
1.1548 |
| O3 |
1.4335 |
2.4505 |
| 2.1121 |
2.0461 |
0.9915 |
3.4753 |
| H4 |
1.0991 |
2.1196 |
2.1121 |
| 1.7738 |
2.3071 |
3.1754 |
| H5 |
1.0962 |
2.1220 |
2.0461 |
1.7738 |
| 2.8351 |
3.1835 |
| H6 |
1.9337 |
2.6111 |
0.9915 |
2.3071 |
2.8351 |
| 3.4926 |
| N7 |
2.6596 |
1.1548 |
3.4753 |
3.1754 |
3.1835 |
3.4926 |
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Maximum atom distance is 3.4926Å
between atoms H6 and N7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N7 |
179.292 |
|
C2 |
C1 |
O3 |
113.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
104.279 |
|
C2 |
C1 |
H4 |
107.966 |
|
C2 |
C1 |
H5 |
108.317 |
|
O3 |
C1 |
H4 |
112.351 |
|
O3 |
C1 |
H5 |
107.212 |
|
H4 |
C1 |
H5 |
107.806 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.