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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
QCISD/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4538 |
0.4510 |
0.0000 |
|
-1.4003 |
0.5966 |
0.0000 |
| C2 |
0.0000 |
0.9102 |
0.0000 |
|
-0.5888 |
-0.6941 |
0.0000 |
| C3 |
-1.0043 |
-0.2098 |
0.0000 |
|
0.9016 |
-0.4897 |
0.0000 |
| O4 |
-0.7088 |
-1.3848 |
0.0000 |
|
1.4364 |
0.5975 |
0.0000 |
| H5 |
2.1302 |
1.3075 |
0.0000 |
|
-2.4702 |
0.3811 |
0.0000 |
| H6 |
1.6742 |
-0.1556 |
0.8779 |
|
-1.1760 |
1.2017 |
0.8779 |
| H7 |
1.6742 |
-0.1556 |
-0.8779 |
|
-1.1760 |
1.2017 |
-0.8779 |
| H8 |
-0.2187 |
1.5441 |
0.8674 |
|
-0.8322 |
-1.3190 |
0.8674 |
| H9 |
-0.2187 |
1.5441 |
-0.8674 |
|
-0.8322 |
-1.3190 |
-0.8674 |
| H10 |
-2.0675 |
0.0860 |
0.0000 |
|
1.5210 |
-1.4031 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5246 |
2.5454 |
2.8367 |
1.0914 |
1.0896 |
1.0896 |
2.1782 |
2.1782 |
3.5401 |
| C2 |
1.5246 |
|
1.5044 |
2.4020 |
2.1669 |
2.1701 |
2.1701 |
1.0964 |
1.0964 |
2.2258 |
| C3 |
2.5454 |
1.5044 |
|
1.2116 |
3.4825 |
2.8192 |
2.8192 |
2.1085 |
2.1085 |
1.1036 |
| O4 |
2.8367 |
2.4020 |
1.2116 |
| 3.9126 |
2.8214 |
2.8214 |
3.0937 |
3.0937 |
2.0023 |
| H5 |
1.0914 |
2.1669 |
3.4825 |
3.9126 |
| 1.7661 |
1.7661 |
2.5151 |
2.5151 |
4.3718 |
| H6 |
1.0896 |
2.1701 |
2.8192 |
2.8214 |
1.7661 |
| 1.7559 |
2.5440 |
3.0852 |
3.8509 |
| H7 |
1.0896 |
2.1701 |
2.8192 |
2.8214 |
1.7661 |
1.7559 |
| 3.0852 |
2.5440 |
3.8509 |
| H8 |
2.1782 |
1.0964 |
2.1085 |
3.0937 |
2.5151 |
2.5440 |
3.0852 |
| 1.7348 |
2.5093 |
| H9 |
2.1782 |
1.0964 |
2.1085 |
3.0937 |
2.5151 |
3.0852 |
2.5440 |
1.7348 |
| 2.5093 |
| H10 |
3.5401 |
2.2258 |
1.1036 |
2.0023 |
4.3718 |
3.8509 |
3.8509 |
2.5093 |
2.5093 |
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Maximum atom distance is 4.3718Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.351 |
|
C2 |
C3 |
O4 |
123.997 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.371 |
|
C1 |
C2 |
H9 |
111.371 |
|
C2 |
C1 |
H5 |
110.769 |
|
C2 |
C1 |
H6 |
111.134 |
|
C2 |
C1 |
H7 |
111.134 |
|
C2 |
C3 |
H10 |
116.336 |
|
C3 |
C2 |
H8 |
107.294 |
|
C3 |
C2 |
H9 |
107.294 |
|
O4 |
C3 |
H10 |
119.667 |
|
H5 |
C1 |
H6 |
108.148 |
|
H5 |
C1 |
H7 |
108.148 |
|
H6 |
C1 |
H7 |
107.365 |
|
H8 |
C2 |
H9 |
104.585 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.