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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
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3647 |
-0.3011 |
-0.0000 |
|
1.3323 |
-0.4221 |
0.0007 |
| C2 |
0.0771 |
0.1516 |
-0.0041 |
|
-0.0632 |
0.1579 |
-0.0042 |
| N3 |
0.9956 |
-0.8581 |
-0.0443 |
|
-1.0684 |
-0.7656 |
-0.0443 |
| O4 |
0.4033 |
1.3181 |
0.0074 |
|
-0.2836 |
1.3490 |
0.0066 |
| H5 |
-2.0017 |
0.5667 |
-0.1327 |
|
2.0445 |
0.3852 |
-0.1321 |
| H6 |
-1.5513 |
-1.0198 |
-0.7970 |
|
1.4541 |
-1.1550 |
-0.7958 |
| H7 |
-1.6062 |
-0.7784 |
0.9503 |
|
1.5296 |
-0.9186 |
0.9514 |
| H8 |
1.9563 |
-0.6043 |
0.1011 |
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-2.0026 |
-0.4266 |
0.1005 |
| H9 |
0.7334 |
-1.8052 |
0.1536 |
|
-0.8921 |
-1.7322 |
0.1541 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5112 |
2.4255 |
2.3975 |
1.0847 |
1.0893 |
1.0905 |
3.3363 |
2.5861 |
| C2 |
1.5112 |
|
1.3655 |
1.2114 |
2.1237 |
2.1570 |
2.1469 |
2.0282 |
2.0699 |
| N3 |
2.4255 |
1.3655 |
| 2.2560 |
3.3199 |
2.6607 |
2.7865 |
1.0043 |
1.0024 |
| O4 |
2.3975 |
1.2114 |
2.2560 |
| 2.5235 |
3.1518 |
3.0532 |
2.4731 |
3.1441 |
| H5 |
1.0847 |
2.1237 |
3.3199 |
2.5235 |
| 1.7780 |
1.7716 |
4.1342 |
3.6316 |
| H6 |
1.0893 |
2.1570 |
2.6607 |
3.1518 |
1.7780 |
| 1.7647 |
3.6445 |
2.5962 |
| H7 |
1.0905 |
2.1469 |
2.7865 |
3.0532 |
1.7716 |
1.7647 |
| 3.6664 |
2.6763 |
| H8 |
3.3363 |
2.0282 |
1.0043 |
2.4731 |
4.1342 |
3.6445 |
3.6664 |
| 1.7148 |
| H9 |
2.5861 |
2.0699 |
1.0024 |
3.1441 |
3.6316 |
2.5962 |
2.6763 |
1.7148 |
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Maximum atom distance is 4.1342Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.854 |
|
C1 |
C2 |
O4 |
123.049 |
|
N3 |
C2 |
O4 |
122.089 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
108.681 |
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C2 |
C1 |
H6 |
111.047 |
|
C2 |
C1 |
H7 |
110.165 |
|
C2 |
N3 |
H8 |
116.891 |
|
C2 |
N3 |
H9 |
121.121 |
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H5 |
C1 |
H6 |
109.740 |
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H5 |
C1 |
H7 |
109.072 |
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H6 |
C1 |
H7 |
108.112 |
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H8 |
N3 |
H9 |
117.419 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.