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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
B2PLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4439 |
0.4178 |
0.0000 |
|
1.3709 |
-0.6163 |
0.0000 |
| C2 |
0.0000 |
0.9445 |
0.0000 |
|
0.6115 |
0.7199 |
0.0000 |
| C3 |
-1.0054 |
-0.1928 |
0.0000 |
|
-0.8911 |
0.5039 |
0.0000 |
| O4 |
-0.6965 |
-1.3915 |
0.0000 |
|
-1.4317 |
-0.6097 |
0.0000 |
| H5 |
2.1595 |
1.2426 |
0.0000 |
|
2.4504 |
-0.4509 |
0.0000 |
| H6 |
1.6185 |
-0.2029 |
0.8814 |
|
1.1022 |
-1.2024 |
0.8814 |
| H7 |
1.6185 |
-0.2029 |
-0.8814 |
|
1.1022 |
-1.2024 |
-0.8814 |
| H8 |
-0.1972 |
1.5718 |
0.8793 |
|
0.8672 |
1.3257 |
0.8793 |
| H9 |
-0.1972 |
1.5718 |
-0.8793 |
|
0.8672 |
1.3257 |
-0.8793 |
| H10 |
-2.0604 |
0.1344 |
0.0000 |
|
-1.4834 |
1.4362 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5369 |
2.5242 |
2.8026 |
1.0920 |
1.0921 |
1.0921 |
2.1905 |
2.1905 |
3.5157 |
| C2 |
1.5369 |
|
1.5180 |
2.4377 |
2.1800 |
2.1709 |
2.1709 |
1.0980 |
1.0980 |
2.2140 |
| C3 |
2.5242 |
1.5180 |
|
1.2378 |
3.4752 |
2.7679 |
2.7679 |
2.1308 |
2.1308 |
1.1046 |
| O4 |
2.8026 |
2.4377 |
1.2378 |
| 3.8853 |
2.7475 |
2.7475 |
3.1311 |
3.1311 |
2.0465 |
| H5 |
1.0920 |
2.1800 |
3.4752 |
3.8853 |
| 1.7774 |
1.7774 |
2.5369 |
2.5369 |
4.3630 |
| H6 |
1.0921 |
2.1709 |
2.7679 |
2.7475 |
1.7774 |
| 1.7627 |
2.5390 |
3.0897 |
3.7980 |
| H7 |
1.0921 |
2.1709 |
2.7679 |
2.7475 |
1.7774 |
1.7627 |
| 3.0897 |
2.5390 |
3.7980 |
| H8 |
2.1905 |
1.0980 |
2.1308 |
3.1311 |
2.5369 |
2.5390 |
3.0897 |
| 1.7586 |
2.5121 |
| H9 |
2.1905 |
1.0980 |
2.1308 |
3.1311 |
2.5369 |
3.0897 |
2.5390 |
1.7586 |
| 2.5121 |
| H10 |
3.5157 |
2.2140 |
1.1046 |
2.0465 |
4.3630 |
3.7980 |
3.7980 |
2.5121 |
2.5121 |
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Maximum atom distance is 4.3630Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.432 |
|
C2 |
C3 |
O4 |
124.076 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.381 |
|
C1 |
C2 |
H9 |
111.381 |
|
C2 |
C1 |
H5 |
110.904 |
|
C2 |
C1 |
H6 |
110.183 |
|
C2 |
C1 |
H7 |
110.183 |
|
C2 |
C3 |
H10 |
114.244 |
|
C3 |
C2 |
H8 |
108.004 |
|
C3 |
C2 |
H9 |
108.004 |
|
O4 |
C3 |
H10 |
121.679 |
|
H5 |
C1 |
H6 |
108.938 |
|
H5 |
C1 |
H7 |
108.938 |
|
H6 |
C1 |
H7 |
107.620 |
|
H8 |
C2 |
H9 |
106.420 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.