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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=
TPSSh/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1305 |
0.0000 |
|
0.0945 |
-0.0900 |
0.0000 |
| C2 |
1.0611 |
-0.9340 |
0.0000 |
|
0.0556 |
1.4125 |
0.0000 |
| N3 |
0.0943 |
1.4115 |
0.0000 |
|
1.0871 |
-0.9053 |
0.0000 |
| O4 |
-1.2644 |
-0.4356 |
0.0000 |
|
-1.1875 |
-0.6150 |
0.0000 |
| H5 |
2.0585 |
-0.4898 |
0.0000 |
|
1.0652 |
1.8283 |
0.0000 |
| H6 |
0.9497 |
-1.5722 |
0.8822 |
|
-0.4833 |
1.7721 |
0.8822 |
| H7 |
0.9497 |
-1.5722 |
-0.8822 |
|
-0.4833 |
1.7721 |
-0.8822 |
| H8 |
1.0563 |
1.7643 |
0.0000 |
|
2.0060 |
-0.4520 |
0.0000 |
| H9 |
-1.9255 |
0.2951 |
0.0000 |
|
-1.1144 |
-1.5977 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5030 |
1.2845 |
1.3854 |
2.1499 |
2.1400 |
2.1400 |
1.9455 |
1.9325 |
| C2 |
1.5030 |
| 2.5369 |
2.3783 |
1.0918 |
1.0946 |
1.0946 |
2.6982 |
3.2296 |
| N3 |
1.2845 |
2.5369 |
| 2.2930 |
2.7338 |
3.2269 |
3.2269 |
1.0247 |
2.3078 |
| O4 |
1.3854 |
2.3783 |
2.2930 |
| 3.3234 |
2.6406 |
2.6406 |
3.1977 |
0.9854 |
| H5 |
2.1499 |
1.0918 |
2.7338 |
3.3234 |
| 1.7831 |
1.7831 |
2.4668 |
4.0606 |
| H6 |
2.1400 |
1.0946 |
3.2269 |
2.6406 |
1.7831 |
| 1.7645 |
3.4528 |
3.5401 |
| H7 |
2.1400 |
1.0946 |
3.2269 |
2.6406 |
1.7831 |
1.7645 |
| 3.4528 |
3.5401 |
| H8 |
1.9455 |
2.6982 |
1.0247 |
3.1977 |
2.4668 |
3.4528 |
3.4528 |
| 3.3241 |
| H9 |
1.9325 |
3.2296 |
2.3078 |
0.9854 |
4.0606 |
3.5401 |
3.5401 |
3.3241 |
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Maximum atom distance is 4.0606Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
130.882 |
|
C2 |
C1 |
O4 |
110.789 |
|
N3 |
C1 |
O4 |
118.329 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.908 |
|
C1 |
C2 |
H6 |
109.947 |
|
C1 |
C2 |
H7 |
109.947 |
|
C1 |
N3 |
H8 |
114.344 |
|
C1 |
O4 |
H9 |
108.015 |
|
H5 |
C2 |
H6 |
109.275 |
|
H5 |
C2 |
H7 |
109.275 |
|
H6 |
C2 |
H7 |
107.415 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.