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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3593 |
-0.3105 |
0.0002 |
|
1.3286 |
-0.4230 |
0.0026 |
| C2 |
0.0777 |
0.1529 |
-0.0013 |
|
-0.0647 |
0.1589 |
-0.0016 |
| N3 |
1.0045 |
-0.8354 |
-0.0307 |
|
-1.0707 |
-0.7485 |
-0.0309 |
| O4 |
0.3839 |
1.3045 |
0.0048 |
|
-0.2736 |
1.3320 |
0.0023 |
| H5 |
-2.0072 |
0.5487 |
-0.0539 |
|
2.0461 |
0.3790 |
-0.0519 |
| H6 |
-1.5473 |
-0.9635 |
-0.8436 |
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1.4625 |
-1.0908 |
-0.8399 |
| H7 |
-1.5701 |
-0.8644 |
0.9074 |
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1.4911 |
-0.9911 |
0.9109 |
| H8 |
1.9574 |
-0.5826 |
0.0692 |
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-1.9994 |
-0.4168 |
0.0673 |
| H9 |
0.7536 |
-1.7816 |
0.1044 |
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-0.9000 |
-1.7122 |
0.1060 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5099 |
2.4215 |
2.3763 |
1.0775 |
1.0834 |
1.0837 |
3.3286 |
2.5767 |
| C2 |
1.5099 |
|
1.3551 |
1.1916 |
2.1228 |
2.1439 |
2.1391 |
2.0197 |
2.0519 |
| N3 |
2.4215 |
1.3551 |
| 2.2283 |
3.3146 |
2.6812 |
2.7402 |
0.9910 |
0.9882 |
| O4 |
2.3763 |
1.1916 |
2.2283 |
| 2.5084 |
3.0973 |
3.0556 |
2.4579 |
3.1098 |
| H5 |
1.0775 |
2.1228 |
3.3146 |
2.5084 |
| 1.7669 |
1.7641 |
4.1247 |
3.6163 |
| H6 |
1.0834 |
2.1439 |
2.6812 |
3.0973 |
1.7669 |
| 1.7539 |
3.6416 |
2.6196 |
| H7 |
1.0837 |
2.1391 |
2.7402 |
3.0556 |
1.7641 |
1.7539 |
| 3.6366 |
2.6240 |
| H8 |
3.3286 |
2.0197 |
0.9910 |
2.4579 |
4.1247 |
3.6416 |
3.6366 |
| 1.6995 |
| H9 |
2.5767 |
2.0519 |
0.9882 |
3.1098 |
3.6163 |
2.6196 |
2.6240 |
1.6995 |
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Maximum atom distance is 4.1247Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
115.282 |
|
C1 |
C2 |
O4 |
122.760 |
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N3 |
C2 |
O4 |
121.950 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
109.121 |
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C2 |
C1 |
H6 |
110.452 |
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C2 |
C1 |
H7 |
110.047 |
|
C2 |
N3 |
H8 |
117.997 |
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C2 |
N3 |
H9 |
121.450 |
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H5 |
C1 |
H6 |
109.707 |
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H5 |
C1 |
H7 |
109.430 |
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H6 |
C1 |
H7 |
108.067 |
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H8 |
N3 |
H9 |
118.333 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.