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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
B2PLYP/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3686 |
-0.2959 |
-0.0001 |
|
1.3195 |
-0.4686 |
0.0074 |
| C2 |
0.0803 |
0.1553 |
0.0014 |
|
-0.0598 |
0.1643 |
0.0003 |
| N3 |
0.9901 |
-0.8667 |
-0.0305 |
|
-1.0927 |
-0.7331 |
-0.0308 |
| O4 |
0.4117 |
1.3230 |
0.0040 |
|
-0.2391 |
1.3648 |
-0.0041 |
| H5 |
-2.0054 |
0.5789 |
-0.0594 |
|
2.0631 |
0.3173 |
-0.0532 |
| H6 |
-1.5701 |
-0.9515 |
-0.8468 |
|
1.4387 |
-1.1490 |
-0.8352 |
| H7 |
-1.5976 |
-0.8478 |
0.9113 |
|
1.4725 |
-1.0404 |
0.9224 |
| H8 |
1.9618 |
-0.6313 |
0.0666 |
|
-2.0266 |
-0.3748 |
0.0608 |
| H9 |
0.7164 |
-1.8217 |
0.1021 |
|
-0.9440 |
-1.7145 |
0.1076 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5175 |
2.4270 |
2.4064 |
1.0836 |
1.0896 |
1.0898 |
3.3478 |
2.5856 |
| C2 |
1.5175 |
|
1.3686 |
1.2139 |
2.1291 |
2.1606 |
2.1563 |
2.0403 |
2.0792 |
| N3 |
2.4270 |
1.3686 |
| 2.2651 |
3.3261 |
2.6886 |
2.7538 |
1.0044 |
1.0023 |
| O4 |
2.4064 |
1.2139 |
2.2651 |
| 2.5298 |
3.1345 |
3.0940 |
2.4952 |
3.1610 |
| H5 |
1.0836 |
2.1291 |
3.3261 |
2.5298 |
| 1.7752 |
1.7731 |
4.1495 |
3.6327 |
| H6 |
1.0896 |
2.1606 |
2.6886 |
3.1345 |
1.7752 |
| 1.7613 |
3.6621 |
2.6241 |
| H7 |
1.0898 |
2.1563 |
2.7538 |
3.0940 |
1.7731 |
1.7613 |
| 3.6646 |
2.6377 |
| H8 |
3.3478 |
2.0403 |
1.0044 |
2.4952 |
4.1495 |
3.6621 |
3.6646 |
| 1.7231 |
| H9 |
2.5856 |
2.0792 |
1.0023 |
3.1610 |
3.6327 |
2.6241 |
2.6377 |
1.7231 |
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Maximum atom distance is 4.1495Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.371 |
|
C1 |
C2 |
O4 |
123.141 |
|
N3 |
C2 |
O4 |
122.472 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
108.727 |
|
C2 |
C1 |
H6 |
110.871 |
|
C2 |
C1 |
H7 |
110.512 |
|
C2 |
N3 |
H8 |
117.765 |
|
C2 |
N3 |
H9 |
121.793 |
|
H5 |
C1 |
H6 |
109.541 |
|
H5 |
C1 |
H7 |
109.336 |
|
H6 |
C1 |
H7 |
107.834 |
|
H8 |
N3 |
H9 |
118.337 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.