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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/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3603 |
-0.3157 |
0.0000 |
|
1.2981 |
0.5149 |
0.0000 |
| C2 |
-0.0731 |
0.1413 |
-0.0000 |
|
-0.0512 |
-0.1506 |
-0.0000 |
| N3 |
-1.0084 |
-0.8421 |
-0.0000 |
|
-1.1226 |
0.6824 |
-0.0000 |
| O4 |
-0.3839 |
1.3270 |
-0.0000 |
|
-0.1819 |
-1.3694 |
-0.0000 |
| H5 |
2.0043 |
0.5485 |
-0.0016 |
|
2.0637 |
-0.2437 |
-0.0016 |
| H6 |
1.5715 |
-0.9147 |
0.8785 |
|
1.4176 |
1.1387 |
0.8785 |
| H7 |
1.5708 |
-0.9175 |
-0.8767 |
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1.4166 |
1.1413 |
-0.8767 |
| H8 |
-1.9677 |
-0.5884 |
0.0003 |
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-2.0334 |
0.2886 |
0.0003 |
| H9 |
-0.7719 |
-1.8033 |
-0.0002 |
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-1.0320 |
1.6681 |
-0.0002 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5045 |
2.4265 |
2.3960 |
1.0778 |
1.0840 |
1.0840 |
3.3392 |
2.5999 |
| C2 |
1.5045 |
|
1.3572 |
1.2258 |
2.1170 |
2.1428 |
2.1429 |
2.0302 |
2.0663 |
| N3 |
2.4265 |
1.3572 |
| 2.2572 |
3.3182 |
2.7264 |
2.7252 |
0.9923 |
0.9898 |
| O4 |
2.3960 |
1.2258 |
2.2572 |
| 2.5120 |
3.1018 |
3.1028 |
2.4854 |
3.1542 |
| H5 |
1.0778 |
2.1170 |
3.3182 |
2.5120 |
| 1.7615 |
1.7615 |
4.1315 |
3.6385 |
| H6 |
1.0840 |
2.1428 |
2.7264 |
3.1018 |
1.7615 |
| 1.7552 |
3.6611 |
2.6558 |
| H7 |
1.0840 |
2.1429 |
2.7252 |
3.1028 |
1.7615 |
1.7552 |
| 3.6604 |
2.6536 |
| H8 |
3.3392 |
2.0302 |
0.9923 |
2.4854 |
4.1315 |
3.6611 |
3.6604 |
| 1.7046 |
| H9 |
2.5999 |
2.0663 |
0.9898 |
3.1542 |
3.6385 |
2.6558 |
2.6536 |
1.7046 |
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Maximum atom distance is 4.1315Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
115.880 |
|
C1 |
C2 |
O4 |
122.373 |
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N3 |
C2 |
O4 |
121.747 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
109.009 |
|
C2 |
C1 |
H6 |
110.699 |
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C2 |
C1 |
H7 |
110.709 |
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C2 |
N3 |
H8 |
118.750 |
|
C2 |
N3 |
H9 |
122.613 |
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H5 |
C1 |
H6 |
109.142 |
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H5 |
C1 |
H7 |
109.142 |
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H6 |
C1 |
H7 |
108.108 |
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H8 |
N3 |
H9 |
118.637 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.