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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 CH3C(OH)=NH (Ethaninidic acid)
1A' CS
1910171554
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) INChIKey=
QCISD(T)=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1325 |
0.0000 |
|
0.1011 |
-0.0856 |
0.0000 |
| C2 |
0.9179 |
-1.0681 |
0.0000 |
|
-0.2216 |
1.3908 |
0.0000 |
| N3 |
0.2902 |
1.3829 |
0.0000 |
|
1.2427 |
-0.6725 |
0.0000 |
| O4 |
-1.3070 |
-0.2508 |
0.0000 |
|
-1.0362 |
-0.8351 |
0.0000 |
| H5 |
1.9753 |
-0.7591 |
0.0000 |
|
0.6977 |
1.9978 |
0.0000 |
| H6 |
0.7163 |
-1.6890 |
0.8907 |
|
-0.8257 |
1.6383 |
0.8907 |
| H7 |
0.7163 |
-1.6890 |
-0.8907 |
|
-0.8257 |
1.6383 |
-0.8907 |
| H8 |
1.3120 |
1.4899 |
0.0000 |
|
1.9849 |
0.0380 |
0.0000 |
| H9 |
-1.8026 |
0.5869 |
0.0000 |
|
-0.7174 |
-1.7547 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5112 |
1.2837 |
1.3621 |
2.1672 |
2.1504 |
2.1504 |
1.8878 |
1.8590 |
| C2 |
1.5112 |
| 2.5301 |
2.3703 |
1.1016 |
1.1043 |
1.1043 |
2.5881 |
3.1843 |
| N3 |
1.2837 |
2.5301 |
| 2.2848 |
2.7254 |
3.2267 |
3.2267 |
1.0274 |
2.2390 |
| O4 |
1.3621 |
2.3703 |
2.2848 |
| 3.3214 |
2.6373 |
2.6373 |
3.1447 |
0.9733 |
| H5 |
2.1672 |
1.1016 |
2.7254 |
3.3214 |
| 1.8008 |
1.8008 |
2.3447 |
4.0104 |
| H6 |
2.1504 |
1.1043 |
3.2267 |
2.6373 |
1.8008 |
| 1.7813 |
3.3546 |
3.5096 |
| H7 |
2.1504 |
1.1043 |
3.2267 |
2.6373 |
1.8008 |
1.7813 |
| 3.3546 |
3.5096 |
| H8 |
1.8878 |
2.5881 |
1.0274 |
3.1447 |
2.3447 |
3.3546 |
3.3546 |
| 3.2428 |
| H9 |
1.8590 |
3.1843 |
2.2390 |
0.9733 |
4.0104 |
3.5096 |
3.5096 |
3.2428 |
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Maximum atom distance is 4.0104Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.534 |
|
C2 |
C1 |
O4 |
111.056 |
|
N3 |
C1 |
O4 |
119.410 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.111 |
|
C1 |
C2 |
H6 |
109.621 |
|
C1 |
C2 |
H7 |
109.621 |
|
C1 |
N3 |
H8 |
109.043 |
|
C1 |
O4 |
H9 |
104.262 |
|
H5 |
C2 |
H6 |
109.447 |
|
H5 |
C2 |
H7 |
109.447 |
|
H6 |
C2 |
H7 |
107.521 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.