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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=
B3LYP/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1309 |
0.0000 |
|
0.0924 |
-0.0927 |
0.0000 |
| C2 |
1.0546 |
-0.9513 |
0.0000 |
|
-1.4184 |
-0.0708 |
0.0000 |
| N3 |
0.1155 |
1.4165 |
0.0000 |
|
0.9182 |
-1.0848 |
0.0000 |
| O4 |
-1.2754 |
-0.4204 |
0.0000 |
|
0.6065 |
1.1981 |
0.0000 |
| H5 |
2.0606 |
-0.5219 |
0.0000 |
|
-1.8279 |
-1.0850 |
0.0000 |
| H6 |
0.9334 |
-1.5882 |
0.8839 |
|
-1.7823 |
0.4660 |
0.8839 |
| H7 |
0.9334 |
-1.5882 |
-0.8839 |
|
-1.7823 |
0.4660 |
-0.8839 |
| H8 |
1.0808 |
1.7629 |
0.0000 |
|
0.4791 |
-2.0116 |
0.0000 |
| H9 |
-1.9408 |
0.3047 |
0.0000 |
|
1.5896 |
1.1543 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5110 |
1.2908 |
1.3894 |
2.1615 |
2.1466 |
2.1466 |
1.9574 |
1.9485 |
| C2 |
1.5110 |
| 2.5472 |
2.3896 |
1.0938 |
1.0962 |
1.0962 |
2.7143 |
3.2480 |
| N3 |
1.2908 |
2.5472 |
| 2.3041 |
2.7461 |
3.2371 |
3.2371 |
1.0256 |
2.3376 |
| O4 |
1.3894 |
2.3896 |
2.3041 |
| 3.3375 |
2.6502 |
2.6502 |
3.2122 |
0.9841 |
| H5 |
2.1615 |
1.0938 |
2.7461 |
3.3375 |
| 1.7857 |
1.7857 |
2.4860 |
4.0858 |
| H6 |
2.1466 |
1.0962 |
3.2371 |
2.6502 |
1.7857 |
| 1.7678 |
3.4689 |
3.5532 |
| H7 |
2.1466 |
1.0962 |
3.2371 |
2.6502 |
1.7857 |
1.7678 |
| 3.4689 |
3.5532 |
| H8 |
1.9574 |
2.7143 |
1.0256 |
3.2122 |
2.4860 |
3.4689 |
3.4689 |
| 3.3550 |
| H9 |
1.9485 |
3.2480 |
2.3376 |
0.9841 |
4.0858 |
3.5532 |
3.5532 |
3.3550 |
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Maximum atom distance is 4.0858Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
130.609 |
|
C2 |
C1 |
O4 |
110.880 |
|
N3 |
C1 |
O4 |
118.511 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.148 |
|
C1 |
C2 |
H6 |
109.816 |
|
C1 |
C2 |
H7 |
109.816 |
|
C1 |
N3 |
H8 |
114.870 |
|
C1 |
O4 |
H9 |
109.164 |
|
H5 |
C2 |
H6 |
109.254 |
|
H5 |
C2 |
H7 |
109.254 |
|
H6 |
C2 |
H7 |
107.474 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.