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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 CH3CH2CHO (Propanal)
1A' CS
1910171554
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 INChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N
B3PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4417 |
0.4237 |
0.0000 |
|
1.3730 |
-0.6107 |
0.0000 |
| C2 |
0.0000 |
0.9370 |
0.0000 |
|
0.6068 |
0.7140 |
0.0000 |
| C3 |
-0.9997 |
-0.1968 |
0.0000 |
|
-0.8892 |
0.4975 |
0.0000 |
| O4 |
-0.6980 |
-1.3893 |
0.0000 |
|
-1.4315 |
-0.6066 |
0.0000 |
| H5 |
2.1547 |
1.2543 |
0.0000 |
|
2.4542 |
-0.4395 |
0.0000 |
| H6 |
1.6225 |
-0.1979 |
0.8829 |
|
1.1082 |
-1.2014 |
0.8829 |
| H7 |
1.6225 |
-0.1979 |
-0.8829 |
|
1.1082 |
-1.2014 |
-0.8829 |
| H8 |
-0.2049 |
1.5674 |
0.8798 |
|
0.8589 |
1.3271 |
0.8798 |
| H9 |
-0.2049 |
1.5674 |
-0.8798 |
|
0.8589 |
1.3271 |
-0.8798 |
| H10 |
-2.0575 |
0.1364 |
0.0000 |
|
-1.4795 |
1.4363 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5304 |
2.5191 |
2.8046 |
1.0946 |
1.0948 |
1.0948 |
2.1894 |
2.1894 |
3.5110 |
| C2 |
1.5304 |
|
1.5116 |
2.4288 |
2.1779 |
2.1679 |
2.1679 |
1.1016 |
1.1016 |
2.2078 |
| C3 |
2.5191 |
1.5116 |
|
1.2301 |
3.4722 |
2.7669 |
2.7669 |
2.1256 |
2.1256 |
1.1090 |
| O4 |
2.8046 |
2.4288 |
1.2301 |
| 3.8893 |
2.7538 |
2.7538 |
3.1240 |
3.1240 |
2.0435 |
| H5 |
1.0946 |
2.1779 |
3.4722 |
3.8893 |
| 1.7809 |
1.7809 |
2.5376 |
2.5376 |
4.3580 |
| H6 |
1.0948 |
2.1679 |
2.7669 |
2.7538 |
1.7809 |
| 1.7657 |
2.5408 |
3.0923 |
3.7991 |
| H7 |
1.0948 |
2.1679 |
2.7669 |
2.7538 |
1.7809 |
1.7657 |
| 3.0923 |
2.5408 |
3.7991 |
| H8 |
2.1894 |
1.1016 |
2.1256 |
3.1240 |
2.5376 |
2.5408 |
3.0923 |
| 1.7596 |
2.5008 |
| H9 |
2.1894 |
1.1016 |
2.1256 |
3.1240 |
2.5376 |
3.0923 |
2.5408 |
1.7596 |
| 2.5008 |
| H10 |
3.5110 |
2.2078 |
1.1090 |
2.0435 |
4.3580 |
3.7991 |
3.7991 |
2.5008 |
2.5008 |
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Maximum atom distance is 4.3580Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.808 |
|
C2 |
C3 |
O4 |
124.397 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.540 |
|
C1 |
C2 |
H9 |
111.540 |
|
C2 |
C1 |
H5 |
111.044 |
|
C2 |
C1 |
H6 |
110.241 |
|
C2 |
C1 |
H7 |
110.241 |
|
C2 |
C3 |
H10 |
113.919 |
|
C3 |
C2 |
H8 |
107.832 |
|
C3 |
C2 |
H9 |
107.832 |
|
O4 |
C3 |
H10 |
121.684 |
|
H5 |
C1 |
H6 |
108.864 |
|
H5 |
C1 |
H7 |
108.864 |
|
H6 |
C1 |
H7 |
107.501 |
|
H8 |
C2 |
H9 |
106.010 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.