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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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Geometry for C3H7NO (Propanamide)
1A' C1
1910171554
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5) INChIKey=QLNJFJADRCOGBJ-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.6099 |
-0.0083 |
0.0170 |
|
2.6087 |
0.0785 |
0.0163 |
| H2 |
1.7980 |
-1.5540 |
-0.0486 |
|
1.7557 |
1.6009 |
-0.0685 |
| N3 |
1.7485 |
-0.5484 |
0.1138 |
|
1.7331 |
0.5965 |
0.1065 |
| O4 |
0.5152 |
1.3670 |
-0.0520 |
|
0.5517 |
-1.3532 |
-0.0349 |
| C5 |
0.5616 |
0.1372 |
-0.0232 |
|
0.5651 |
-0.1224 |
-0.0216 |
| H6 |
-0.6770 |
-1.2288 |
-1.1215 |
|
-0.7095 |
1.1961 |
-1.1367 |
| H7 |
-0.5951 |
-1.5851 |
0.6147 |
|
-0.6375 |
1.5762 |
0.5949 |
| C8 |
-0.6843 |
-0.7512 |
-0.1153 |
|
-0.7042 |
0.7310 |
-0.1245 |
| H9 |
-2.8640 |
-0.6027 |
-0.0757 |
|
-2.8791 |
0.5247 |
-0.0826 |
| H10 |
-2.0302 |
0.4477 |
1.1189 |
|
-2.0176 |
-0.4879 |
1.1249 |
| H11 |
-2.0159 |
0.8979 |
-0.6027 |
|
-1.9911 |
-0.9591 |
-0.5910 |
| C12 |
-1.9751 |
0.0367 |
0.0914 |
|
-1.9734 |
-0.0885 |
0.0923 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
N3 |
O4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
| 1.7472 |
1.0214 |
2.5068 |
2.0538 |
3.6864 |
3.6216 |
3.3795 |
5.5068 |
4.7909 |
4.7543 |
4.5858 |
| H2 |
1.7472 |
|
1.0198 |
3.1903 |
2.0951 |
2.7171 |
2.4836 |
2.6098 |
4.7581 |
4.4750 |
4.5679 |
4.0972 |
| N3 |
1.0214 |
1.0198 |
| 2.2841 |
1.3775 |
2.8056 |
2.6111 |
2.4519 |
4.6166 |
4.0350 |
4.0958 |
3.7693 |
| O4 |
2.5068 |
3.1903 |
2.2841 |
|
1.2310 |
3.0502 |
3.2237 |
2.4350 |
3.9114 |
2.9488 |
2.6325 |
2.8270 |
| C5 |
2.0538 |
2.0951 |
1.3775 |
1.2310 |
| 2.1463 |
2.1706 |
1.5330 |
3.5050 |
2.8493 |
2.7492 |
2.5413 |
| H6 |
3.6864 |
2.7171 |
2.8056 |
3.0502 |
2.1463 |
| 1.7743 |
1.1139 |
2.5038 |
3.1083 |
2.5661 |
2.1813 |
| H7 |
3.6216 |
2.4836 |
2.6111 |
3.2237 |
2.1706 |
1.7743 |
|
1.1119 |
2.5669 |
2.5389 |
3.1090 |
2.1928 |
| C8 |
3.3795 |
2.6098 |
2.4519 |
2.4350 |
1.5330 |
1.1139 |
1.1119 |
| 2.1851 |
2.1845 |
2.1749 |
1.5263 |
| H9 |
5.5068 |
4.7581 |
4.6166 |
3.9114 |
3.5050 |
2.5038 |
2.5669 |
2.1851 |
| 1.7960 |
1.8024 |
1.1076 |
| H10 |
4.7909 |
4.4750 |
4.0350 |
2.9488 |
2.8493 |
3.1083 |
2.5389 |
2.1845 |
1.7960 |
| 1.7796 |
1.1080 |
| H11 |
4.7543 |
4.5679 |
4.0958 |
2.6325 |
2.7492 |
2.5661 |
3.1090 |
2.1749 |
1.8024 |
1.7796 |
|
1.1069 |
| C12 |
4.5858 |
4.0972 |
3.7693 |
2.8270 |
2.5413 |
2.1813 |
2.1928 |
1.5263 |
1.1076 |
1.1080 |
1.1069 |
|
Maximum atom distance is 5.5068Å
between atoms H1 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C5 |
O4 |
122.146 |
|
N3 |
C5 |
C8 |
114.694 |
|
O4 |
C5 |
C8 |
123.154 |
|
C5 |
C8 |
C12 |
112.339 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N3 |
H2 |
117.734 |
|
H1 |
N3 |
C5 |
117.002 |
|
H2 |
N3 |
C5 |
121.122 |
|
C5 |
C8 |
H6 |
107.303 |
|
C5 |
C8 |
H7 |
109.273 |
|
H6 |
C8 |
H7 |
105.718 |
|
H6 |
C8 |
C12 |
110.441 |
|
H7 |
C8 |
C12 |
111.472 |
|
C8 |
C12 |
H9 |
111.116 |
|
C8 |
C12 |
H10 |
111.045 |
|
C8 |
C12 |
H11 |
110.357 |
|
H9 |
C12 |
H10 |
108.309 |
|
H9 |
C12 |
H11 |
108.962 |
|
H10 |
C12 |
H11 |
106.925 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.