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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
BLYP/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3839 |
-0.3277 |
-0.0001 |
|
-1.2890 |
0.6010 |
-0.0000 |
| C2 |
0.0750 |
0.1409 |
-0.0044 |
|
0.0449 |
-0.1532 |
-0.0044 |
| N3 |
1.0277 |
-0.8646 |
0.0004 |
|
1.1814 |
0.6387 |
0.0004 |
| O4 |
0.3930 |
1.3607 |
0.0003 |
|
0.1095 |
-1.4121 |
0.0001 |
| H5 |
-1.9303 |
0.1986 |
-0.7982 |
|
-1.9305 |
0.1962 |
-0.7981 |
| H6 |
-1.4993 |
-1.4141 |
-0.1428 |
|
-1.1821 |
1.6883 |
-0.1426 |
| H7 |
-1.8523 |
-0.0461 |
0.9580 |
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-1.8046 |
0.4200 |
0.9581 |
| H8 |
2.0101 |
-0.6002 |
0.0107 |
|
2.0900 |
0.1810 |
0.0106 |
| H9 |
0.7877 |
-1.8512 |
-0.0057 |
|
1.1461 |
1.6535 |
-0.0056 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5323 |
2.4707 |
2.4511 |
1.1011 |
1.1018 |
1.1030 |
3.4050 |
2.6528 |
| C2 |
1.5323 |
|
1.3852 |
1.2605 |
2.1574 |
2.2171 |
2.1623 |
2.0723 |
2.1158 |
| N3 |
2.4707 |
1.3852 |
| 2.3140 |
3.2431 |
2.5900 |
3.1435 |
1.0174 |
1.0154 |
| O4 |
2.4511 |
1.2605 |
2.3140 |
| 2.7176 |
3.3616 |
2.8174 |
2.5417 |
3.2361 |
| H5 |
1.1011 |
2.1574 |
3.2431 |
2.7176 |
| 1.7933 |
1.7748 |
4.1011 |
3.4953 |
| H6 |
1.1018 |
2.2171 |
2.5900 |
3.3616 |
1.7933 |
| 1.7910 |
3.6058 |
2.3324 |
| H7 |
1.1030 |
2.1623 |
3.1435 |
2.8174 |
1.7748 |
1.7910 |
| 4.0153 |
3.3402 |
| H8 |
3.4050 |
2.0723 |
1.0174 |
2.5417 |
4.1011 |
3.6058 |
4.0153 |
| 1.7492 |
| H9 |
2.6528 |
2.1158 |
1.0154 |
3.2361 |
3.4953 |
2.3324 |
3.3402 |
1.7492 |
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Maximum atom distance is 4.1011Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
115.648 |
|
C1 |
C2 |
O4 |
122.420 |
|
N3 |
C2 |
O4 |
121.928 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
108.918 |
|
C2 |
C1 |
H6 |
113.632 |
|
C2 |
C1 |
H7 |
109.189 |
|
C2 |
N3 |
H8 |
118.397 |
|
C2 |
N3 |
H9 |
122.869 |
|
H5 |
C1 |
H6 |
108.993 |
|
H5 |
C1 |
H7 |
107.269 |
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H6 |
C1 |
H7 |
108.648 |
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H8 |
N3 |
H9 |
118.734 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.