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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=
CCSD=FULL/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1321 |
0.0000 |
|
0.1018 |
0.0841 |
0.0000 |
| C2 |
0.9043 |
-1.0610 |
0.0000 |
|
-1.3939 |
0.0220 |
0.0000 |
| N3 |
0.3014 |
1.3593 |
0.0000 |
|
0.8565 |
1.0978 |
0.0000 |
| O4 |
-1.2983 |
-0.2377 |
0.0000 |
|
0.6432 |
-1.1525 |
0.0000 |
| H5 |
1.9449 |
-0.7560 |
0.0000 |
|
-1.8212 |
1.0187 |
0.0000 |
| H6 |
0.7039 |
-1.6701 |
0.8778 |
|
-1.7361 |
-0.5203 |
0.8778 |
| H7 |
0.7039 |
-1.6701 |
-0.8778 |
|
-1.7361 |
-0.5203 |
-0.8778 |
| H8 |
1.3054 |
1.4775 |
0.0000 |
|
0.3084 |
1.9473 |
0.0000 |
| H9 |
-1.8075 |
0.5784 |
0.0000 |
|
1.5967 |
-1.0257 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4971 |
1.2638 |
1.3499 |
2.1381 |
2.1245 |
2.1245 |
1.8746 |
1.8618 |
| C2 |
1.4971 |
| 2.4943 |
2.3515 |
1.0843 |
1.0870 |
1.0870 |
2.5700 |
3.1689 |
| N3 |
1.2638 |
2.4943 |
| 2.2604 |
2.6788 |
3.1796 |
3.1796 |
1.0110 |
2.2488 |
| O4 |
1.3499 |
2.3515 |
2.2604 |
| 3.2843 |
2.6136 |
2.6136 |
3.1178 |
0.9620 |
| H5 |
2.1381 |
1.0843 |
2.6788 |
3.2843 |
| 1.7738 |
1.7738 |
2.3233 |
3.9827 |
| H6 |
2.1245 |
1.0870 |
3.1796 |
2.6136 |
1.7738 |
| 1.7555 |
3.3226 |
3.4833 |
| H7 |
2.1245 |
1.0870 |
3.1796 |
2.6136 |
1.7738 |
1.7555 |
| 3.3226 |
3.4833 |
| H8 |
1.8746 |
2.5700 |
1.0110 |
3.1178 |
2.3233 |
3.3226 |
3.3226 |
| 3.2401 |
| H9 |
1.8618 |
3.1689 |
2.2488 |
0.9620 |
3.9827 |
3.4833 |
3.4833 |
3.2401 |
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Maximum atom distance is 3.9827Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
129.042 |
|
C2 |
C1 |
O4 |
111.266 |
|
N3 |
C1 |
O4 |
119.692 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.828 |
|
C1 |
C2 |
H6 |
109.580 |
|
C1 |
C2 |
H7 |
109.580 |
|
C1 |
N3 |
H8 |
110.506 |
|
C1 |
O4 |
H9 |
106.067 |
|
H5 |
C2 |
H6 |
109.547 |
|
H5 |
C2 |
H7 |
109.547 |
|
H6 |
C2 |
H7 |
107.700 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.