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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=
HF/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1427 |
0.0000 |
|
0.1118 |
-0.0886 |
0.0000 |
| C2 |
1.0113 |
-0.9683 |
0.0000 |
|
-0.1306 |
1.3940 |
0.0000 |
| N3 |
0.1613 |
1.3803 |
0.0000 |
|
1.1818 |
-0.7311 |
0.0000 |
| O4 |
-1.2661 |
-0.3755 |
0.0000 |
|
-1.0808 |
-0.7589 |
0.0000 |
| H5 |
2.0201 |
-0.5819 |
0.0000 |
|
0.7989 |
1.9446 |
0.0000 |
| H6 |
0.8581 |
-1.5887 |
0.8743 |
|
-0.7119 |
1.6593 |
0.8743 |
| H7 |
0.8581 |
-1.5887 |
-0.8743 |
|
-0.7119 |
1.6593 |
-0.8743 |
| H8 |
1.1124 |
1.7131 |
0.0000 |
|
2.0335 |
-0.1925 |
0.0000 |
| H9 |
-1.9162 |
0.3420 |
0.0000 |
|
-0.9223 |
-1.7141 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5023 |
1.2480 |
1.3681 |
2.1462 |
2.1209 |
2.1209 |
1.9244 |
1.9265 |
| C2 |
1.5023 |
| 2.4976 |
2.3533 |
1.0803 |
1.0829 |
1.0829 |
2.6833 |
3.2073 |
| N3 |
1.2480 |
2.4976 |
| 2.2628 |
2.7029 |
3.1725 |
3.1725 |
1.0076 |
2.3224 |
| O4 |
1.3681 |
2.3533 |
2.2628 |
| 3.2927 |
2.5978 |
2.5978 |
3.1653 |
0.9682 |
| H5 |
2.1462 |
1.0803 |
2.7029 |
3.2927 |
| 1.7687 |
1.7687 |
2.4680 |
4.0433 |
| H6 |
2.1209 |
1.0829 |
3.1725 |
2.5978 |
1.7687 |
| 1.7485 |
3.4250 |
3.4912 |
| H7 |
2.1209 |
1.0829 |
3.1725 |
2.5978 |
1.7687 |
1.7485 |
| 3.4250 |
3.4912 |
| H8 |
1.9244 |
2.6833 |
1.0076 |
3.1653 |
2.4680 |
3.4250 |
3.4250 |
| 3.3244 |
| H9 |
1.9265 |
3.2073 |
2.3224 |
0.9682 |
4.0433 |
3.4912 |
3.4912 |
3.3244 |
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Maximum atom distance is 4.0433Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
130.266 |
|
C2 |
C1 |
O4 |
110.053 |
|
N3 |
C1 |
O4 |
119.681 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.354 |
|
C1 |
C2 |
H6 |
109.174 |
|
C1 |
C2 |
H7 |
109.174 |
|
C1 |
N3 |
H8 |
116.712 |
|
C1 |
O4 |
H9 |
109.918 |
|
H5 |
C2 |
H6 |
109.694 |
|
H5 |
C2 |
H7 |
109.694 |
|
H6 |
C2 |
H7 |
107.673 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.