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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 CH3CH2CHO (Propanal)
1A' CS
1910171554
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 INChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4607 |
0.4618 |
0.0000 |
|
1.4125 |
-0.5932 |
0.0000 |
| C2 |
0.0000 |
0.9076 |
0.0000 |
|
0.5873 |
0.6919 |
0.0000 |
| C3 |
-1.0057 |
-0.2136 |
0.0000 |
|
-0.9049 |
0.4880 |
0.0000 |
| O4 |
-0.7140 |
-1.3957 |
0.0000 |
|
-1.4475 |
-0.6020 |
0.0000 |
| H5 |
2.1375 |
1.3281 |
0.0000 |
|
2.4891 |
-0.3708 |
0.0000 |
| H6 |
1.6899 |
-0.1482 |
0.8831 |
|
1.1924 |
-1.2066 |
0.8831 |
| H7 |
1.6899 |
-0.1482 |
-0.8831 |
|
1.1924 |
-1.2066 |
-0.8831 |
| H8 |
-0.2275 |
1.5517 |
0.8704 |
|
0.8308 |
1.3302 |
0.8704 |
| H9 |
-0.2275 |
1.5517 |
-0.8704 |
|
0.8308 |
1.3302 |
-0.8704 |
| H10 |
-2.0805 |
0.0949 |
0.0000 |
|
-1.5247 |
1.4187 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5272 |
2.5572 |
2.8600 |
1.0994 |
1.0976 |
1.0976 |
2.1898 |
2.1898 |
3.5601 |
| C2 |
1.5272 |
|
1.5061 |
2.4114 |
2.1785 |
2.1796 |
2.1796 |
1.1064 |
1.1064 |
2.2336 |
| C3 |
2.5572 |
1.5061 |
|
1.2176 |
3.5010 |
2.8374 |
2.8374 |
2.1165 |
2.1165 |
1.1182 |
| O4 |
2.8600 |
2.4114 |
1.2176 |
| 3.9434 |
2.8486 |
2.8486 |
3.1115 |
3.1115 |
2.0221 |
| H5 |
1.0994 |
2.1785 |
3.5010 |
3.9434 |
| 1.7776 |
1.7776 |
2.5300 |
2.5300 |
4.3946 |
| H6 |
1.0976 |
2.1796 |
2.8374 |
2.8486 |
1.7776 |
| 1.7663 |
2.5625 |
3.1050 |
3.8801 |
| H7 |
1.0976 |
2.1796 |
2.8374 |
2.8486 |
1.7776 |
1.7663 |
| 3.1050 |
2.5625 |
3.8801 |
| H8 |
2.1898 |
1.1064 |
2.1165 |
3.1115 |
2.5300 |
2.5625 |
3.1050 |
| 1.7407 |
2.5127 |
| H9 |
2.1898 |
1.1064 |
2.1165 |
3.1115 |
2.5300 |
3.1050 |
2.5625 |
1.7407 |
| 2.5127 |
| H10 |
3.5601 |
2.2336 |
1.1182 |
2.0221 |
4.3946 |
3.8801 |
3.8801 |
2.5127 |
2.5127 |
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Maximum atom distance is 4.3946Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.922 |
|
C2 |
C3 |
O4 |
124.244 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.504 |
|
C1 |
C2 |
H9 |
111.504 |
|
C2 |
C1 |
H5 |
111.030 |
|
C2 |
C1 |
H6 |
111.223 |
|
C2 |
C1 |
H7 |
111.223 |
|
C2 |
C3 |
H10 |
115.880 |
|
C3 |
C2 |
H8 |
107.223 |
|
C3 |
C2 |
H9 |
107.223 |
|
O4 |
C3 |
H10 |
119.876 |
|
H5 |
C1 |
H6 |
108.025 |
|
H5 |
C1 |
H7 |
108.025 |
|
H6 |
C1 |
H7 |
107.148 |
|
H8 |
C2 |
H9 |
103.747 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.