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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
M06-2X/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4329 |
0.4012 |
0.0000 |
|
-1.3545 |
0.6161 |
0.0000 |
| C2 |
0.0000 |
0.9466 |
0.0000 |
|
-0.6097 |
-0.7240 |
0.0000 |
| C3 |
-1.0033 |
-0.1883 |
0.0000 |
|
0.8887 |
-0.5022 |
0.0000 |
| O4 |
-0.6852 |
-1.3741 |
0.0000 |
|
1.4092 |
0.6097 |
0.0000 |
| H5 |
2.1633 |
1.2134 |
0.0000 |
|
-2.4363 |
0.4653 |
0.0000 |
| H6 |
1.5955 |
-0.2251 |
0.8811 |
|
-1.0754 |
1.1999 |
0.8811 |
| H7 |
1.5955 |
-0.2251 |
-0.8811 |
|
-1.0754 |
1.1999 |
-0.8811 |
| H8 |
-0.1948 |
1.5745 |
0.8804 |
|
-0.8652 |
-1.3299 |
0.8804 |
| H9 |
-0.1948 |
1.5745 |
-0.8804 |
|
-0.8652 |
-1.3299 |
-0.8804 |
| H10 |
-2.0609 |
0.1240 |
0.0000 |
|
1.4965 |
-1.4224 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5332 |
2.5065 |
2.7637 |
1.0923 |
1.0932 |
1.0932 |
2.1912 |
2.1912 |
3.5048 |
| C2 |
1.5332 |
|
1.5148 |
2.4197 |
2.1796 |
2.1667 |
2.1667 |
1.0988 |
1.0988 |
2.2190 |
| C3 |
2.5065 |
1.5148 |
|
1.2277 |
3.4629 |
2.7443 |
2.7443 |
2.1299 |
2.1299 |
1.1028 |
| O4 |
2.7637 |
2.4197 |
1.2277 |
| 3.8482 |
2.7015 |
2.7015 |
3.1161 |
3.1161 |
2.0340 |
| H5 |
1.0923 |
2.1796 |
3.4629 |
3.8482 |
| 1.7799 |
1.7799 |
2.5429 |
2.5429 |
4.3624 |
| H6 |
1.0932 |
2.1667 |
2.7443 |
2.7015 |
1.7799 |
| 1.7622 |
2.5385 |
3.0898 |
3.7773 |
| H7 |
1.0932 |
2.1667 |
2.7443 |
2.7015 |
1.7799 |
1.7622 |
| 3.0898 |
2.5385 |
3.7773 |
| H8 |
2.1912 |
1.0988 |
2.1299 |
3.1161 |
2.5429 |
2.5385 |
3.0898 |
| 1.7608 |
2.5222 |
| H9 |
2.1912 |
1.0988 |
2.1299 |
3.1161 |
2.5429 |
3.0898 |
2.5385 |
1.7608 |
| 2.5222 |
| H10 |
3.5048 |
2.2190 |
1.1028 |
2.0340 |
4.3624 |
3.7773 |
3.7773 |
2.5222 |
2.5222 |
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Maximum atom distance is 4.3624Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.641 |
|
C2 |
C3 |
O4 |
123.504 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.655 |
|
C1 |
C2 |
H9 |
111.655 |
|
C2 |
C1 |
H5 |
111.125 |
|
C2 |
C1 |
H6 |
110.047 |
|
C2 |
C1 |
H7 |
110.047 |
|
C2 |
C3 |
H10 |
115.026 |
|
C3 |
C2 |
H8 |
108.103 |
|
C3 |
C2 |
H9 |
108.103 |
|
O4 |
C3 |
H10 |
121.470 |
|
H5 |
C1 |
H6 |
109.060 |
|
H5 |
C1 |
H7 |
109.060 |
|
H6 |
C1 |
H7 |
107.417 |
|
H8 |
C2 |
H9 |
106.494 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.