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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3CONH2 (Acetamide)
1A' C1
1910171554
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) INChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N
B97D3/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3672 |
-0.3337 |
-0.0008 |
|
-1.3884 |
-0.2303 |
-0.0013 |
| C2 |
0.0764 |
0.1485 |
-0.0062 |
|
0.0873 |
0.1423 |
-0.0063 |
| N3 |
1.0258 |
-0.8394 |
-0.0055 |
|
0.9600 |
-0.9139 |
-0.0041 |
| O4 |
0.3725 |
1.3332 |
0.0008 |
|
0.4713 |
1.3015 |
-0.0003 |
| H5 |
-1.9388 |
0.2635 |
-0.7140 |
|
-1.9132 |
0.4074 |
-0.7154 |
| H6 |
-1.4755 |
-1.3947 |
-0.2437 |
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-1.5758 |
-1.2804 |
-0.2433 |
| H7 |
-1.7891 |
-0.1571 |
0.9937 |
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-1.7964 |
-0.0216 |
0.9928 |
| H8 |
1.9982 |
-0.5726 |
0.0305 |
|
1.9497 |
-0.7207 |
0.0322 |
| H9 |
0.7893 |
-1.8176 |
0.0081 |
|
0.6509 |
-1.8717 |
0.0103 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5220 |
2.4459 |
2.4094 |
1.0918 |
1.0938 |
1.0947 |
3.3740 |
2.6178 |
| C2 |
1.5220 |
|
1.3701 |
1.2212 |
2.1390 |
2.2014 |
2.1386 |
2.0529 |
2.0914 |
| N3 |
2.4459 |
1.3701 |
| 2.2687 |
3.2415 |
2.5733 |
3.0640 |
1.0090 |
1.0065 |
| O4 |
2.4094 |
1.2212 |
2.2687 |
| 2.6452 |
3.3040 |
2.8070 |
2.5052 |
3.1783 |
| H5 |
1.0918 |
2.1390 |
3.2415 |
2.6452 |
| 1.7848 |
1.7651 |
4.0931 |
3.5065 |
| H6 |
1.0938 |
2.2014 |
2.5733 |
3.3040 |
1.7848 |
| 1.7780 |
3.5802 |
2.3178 |
| H7 |
1.0947 |
2.1386 |
3.0640 |
2.8070 |
1.7651 |
1.7780 |
| 3.9299 |
3.2214 |
| H8 |
3.3740 |
2.0529 |
1.0090 |
2.5052 |
4.0931 |
3.5802 |
3.9299 |
| 1.7355 |
| H9 |
2.6178 |
2.0914 |
1.0065 |
3.1783 |
3.5065 |
2.3178 |
3.2214 |
1.7355 |
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Maximum atom distance is 4.0931Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.427 |
|
C1 |
C2 |
O4 |
123.212 |
|
N3 |
C2 |
O4 |
122.346 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
108.925 |
|
C2 |
C1 |
H6 |
111.034 |
|
C2 |
C1 |
H7 |
110.648 |
|
C2 |
N3 |
H8 |
118.040 |
|
C2 |
N3 |
H9 |
121.966 |
|
H5 |
C1 |
H6 |
109.371 |
|
H5 |
C1 |
H7 |
109.196 |
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H6 |
C1 |
H7 |
107.636 |
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H8 |
N3 |
H9 |
118.093 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.