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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
PBEPBE/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3798 |
-0.2912 |
-0.0011 |
|
-1.3470 |
0.4174 |
-0.0011 |
| C2 |
0.0798 |
0.1520 |
-0.0066 |
|
0.0654 |
-0.1587 |
-0.0066 |
| N3 |
0.9937 |
-0.8803 |
-0.0440 |
|
1.0708 |
0.7847 |
-0.0440 |
| O4 |
0.4261 |
1.3317 |
0.0068 |
|
0.3012 |
-1.3654 |
0.0069 |
| H5 |
-2.0089 |
0.5605 |
-0.3139 |
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-2.0521 |
-0.3725 |
-0.3139 |
| H6 |
-1.5612 |
-1.1562 |
-0.6701 |
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-1.4476 |
1.2955 |
-0.6702 |
| H7 |
-1.6803 |
-0.5858 |
1.0263 |
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-1.6190 |
0.7386 |
1.0263 |
| H8 |
1.9724 |
-0.6329 |
0.1123 |
|
2.0224 |
0.4479 |
0.1123 |
| H9 |
0.7136 |
-1.8425 |
0.1448 |
|
0.8808 |
1.7686 |
0.1448 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5254 |
2.4459 |
2.4280 |
1.1040 |
1.1085 |
1.1102 |
3.3715 |
2.6096 |
| C2 |
1.5254 |
|
1.3793 |
1.2296 |
2.1503 |
2.2010 |
2.1700 |
2.0524 |
2.0982 |
| N3 |
2.4459 |
1.3793 |
| 2.2843 |
3.3413 |
2.6449 |
2.8952 |
1.0216 |
1.0197 |
| O4 |
2.4280 |
1.2296 |
2.2843 |
| 2.5743 |
3.2554 |
3.0254 |
2.5024 |
3.1902 |
| H5 |
1.1040 |
2.1503 |
3.3413 |
2.5743 |
| 1.8095 |
1.7939 |
4.1781 |
3.6601 |
| H6 |
1.1085 |
2.2010 |
2.6449 |
3.2554 |
1.8095 |
| 1.7938 |
3.6568 |
2.5119 |
| H7 |
1.1102 |
2.1700 |
2.8952 |
3.0254 |
1.7939 |
1.7938 |
| 3.7656 |
2.8437 |
| H8 |
3.3715 |
2.0524 |
1.0216 |
2.5024 |
4.1781 |
3.6568 |
3.7656 |
| 1.7460 |
| H9 |
2.6096 |
2.0982 |
1.0197 |
3.1902 |
3.6601 |
2.5119 |
2.8437 |
1.7460 |
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Maximum atom distance is 4.1781Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.624 |
|
C1 |
C2 |
O4 |
123.247 |
|
N3 |
C2 |
O4 |
122.124 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
108.666 |
|
C2 |
C1 |
H6 |
112.401 |
|
C2 |
C1 |
H7 |
109.837 |
|
C2 |
N3 |
H8 |
116.704 |
|
C2 |
N3 |
H9 |
121.277 |
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H5 |
C1 |
H6 |
109.740 |
|
H5 |
C1 |
H7 |
108.222 |
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H6 |
C1 |
H7 |
107.891 |
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H8 |
N3 |
H9 |
117.602 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.