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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
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3712 |
-0.2866 |
-0.0001 |
|
1.3942 |
-0.1357 |
0.0085 |
| C2 |
0.0812 |
0.1553 |
0.0014 |
|
-0.0976 |
0.1456 |
0.0021 |
| N3 |
0.9789 |
-0.8824 |
-0.0320 |
|
-0.8768 |
-0.9833 |
-0.0483 |
| O4 |
0.4274 |
1.3297 |
0.0044 |
|
-0.5696 |
1.2752 |
0.0133 |
| H5 |
-1.9984 |
0.6013 |
-0.0586 |
|
1.9214 |
0.8156 |
-0.0366 |
| H6 |
-1.5813 |
-0.9401 |
-0.8520 |
|
1.6803 |
-0.7538 |
-0.8477 |
| H7 |
-1.6086 |
-0.8381 |
0.9147 |
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1.6836 |
-0.6675 |
0.9201 |
| H8 |
1.9589 |
-0.6550 |
0.0684 |
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-1.8764 |
-0.8648 |
0.0462 |
| H9 |
0.6971 |
-1.8413 |
0.1085 |
|
-0.4933 |
-1.9072 |
0.0855 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5181 |
2.4247 |
2.4181 |
1.0886 |
1.0941 |
1.0943 |
3.3511 |
2.5897 |
| C2 |
1.5181 |
|
1.3726 |
1.2243 |
2.1277 |
2.1661 |
2.1625 |
2.0462 |
2.0922 |
| N3 |
2.4247 |
1.3726 |
| 2.2801 |
3.3266 |
2.6890 |
2.7556 |
1.0110 |
1.0093 |
| O4 |
2.4181 |
1.2243 |
2.2801 |
| 2.5336 |
3.1496 |
3.1102 |
2.5076 |
3.1841 |
| H5 |
1.0886 |
2.1277 |
3.3266 |
2.5336 |
| 1.7830 |
1.7808 |
4.1538 |
3.6414 |
| H6 |
1.0941 |
2.1661 |
2.6890 |
3.1496 |
1.7830 |
| 1.7698 |
3.6690 |
2.6317 |
| H7 |
1.0943 |
2.1625 |
2.7556 |
3.1102 |
1.7808 |
1.7698 |
| 3.6710 |
2.6405 |
| H8 |
3.3511 |
2.0462 |
1.0110 |
2.5076 |
4.1538 |
3.6690 |
3.6710 |
| 1.7324 |
| H9 |
2.5897 |
2.0922 |
1.0093 |
3.1841 |
3.6414 |
2.6317 |
2.6405 |
1.7324 |
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Maximum atom distance is 4.1538Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
115.066 |
|
C1 |
C2 |
O4 |
122.734 |
|
N3 |
C2 |
O4 |
122.200 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
108.934 |
|
C2 |
C1 |
H6 |
111.598 |
|
C2 |
C1 |
H7 |
109.592 |
|
C2 |
N3 |
H8 |
117.751 |
|
C2 |
N3 |
H9 |
121.901 |
|
H5 |
C1 |
H6 |
109.744 |
|
H5 |
C1 |
H7 |
108.809 |
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H6 |
C1 |
H7 |
108.119 |
|
H8 |
N3 |
H9 |
117.962 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.