|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CH2CHO (Propanal)
1A' CS
1910171554
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 INChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N
B1B95/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4417 |
0.4520 |
0.0000 |
|
-1.3927 |
0.5856 |
0.0000 |
| C2 |
0.0000 |
0.9077 |
0.0000 |
|
-0.5860 |
-0.6932 |
0.0000 |
| C3 |
-0.9909 |
-0.2147 |
0.0000 |
|
0.8953 |
-0.4758 |
0.0000 |
| O4 |
-0.7018 |
-1.3785 |
0.0000 |
|
1.4259 |
0.5995 |
0.0000 |
| H5 |
2.1188 |
1.3024 |
0.0000 |
|
-2.4589 |
0.3734 |
0.0000 |
| H6 |
1.6538 |
-0.1576 |
0.8746 |
|
-1.1612 |
1.1880 |
0.8746 |
| H7 |
1.6538 |
-0.1576 |
-0.8746 |
|
-1.1612 |
1.1880 |
-0.8746 |
| H8 |
-0.2312 |
1.5355 |
0.8655 |
|
-0.8148 |
-1.3219 |
0.8655 |
| H9 |
-0.2312 |
1.5355 |
-0.8655 |
|
-0.8148 |
-1.3219 |
-0.8655 |
| H10 |
-2.0538 |
0.0991 |
0.0000 |
|
1.5044 |
-1.4017 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5120 |
2.5223 |
2.8187 |
1.0870 |
1.0869 |
1.0869 |
2.1729 |
2.1729 |
3.5132 |
| C2 |
1.5120 |
|
1.4972 |
2.3915 |
2.1552 |
2.1528 |
2.1528 |
1.0939 |
1.0939 |
2.2073 |
| C3 |
2.5223 |
1.4972 |
|
1.1991 |
3.4600 |
2.7861 |
2.7861 |
2.0951 |
2.0951 |
1.1082 |
| O4 |
2.8187 |
2.3915 |
1.1991 |
| 3.8914 |
2.7936 |
2.7936 |
3.0760 |
3.0760 |
2.0028 |
| H5 |
1.0870 |
2.1552 |
3.4600 |
3.8914 |
| 1.7642 |
1.7642 |
2.5151 |
2.5151 |
4.3426 |
| H6 |
1.0869 |
2.1528 |
2.7861 |
2.7936 |
1.7642 |
| 1.7491 |
2.5337 |
3.0737 |
3.8180 |
| H7 |
1.0869 |
2.1528 |
2.7861 |
2.7936 |
1.7642 |
1.7491 |
| 3.0737 |
2.5337 |
3.8180 |
| H8 |
2.1729 |
1.0939 |
2.0951 |
3.0760 |
2.5151 |
2.5337 |
3.0737 |
| 1.7310 |
2.4768 |
| H9 |
2.1729 |
1.0939 |
2.0951 |
3.0760 |
2.5151 |
3.0737 |
2.5337 |
1.7310 |
| 2.4768 |
| H10 |
3.5132 |
2.2073 |
1.1082 |
2.0028 |
4.3426 |
3.8180 |
3.8180 |
2.4768 |
2.4768 |
|
Maximum atom distance is 4.3426Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.897 |
|
C2 |
C3 |
O4 |
124.610 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.992 |
|
C1 |
C2 |
H9 |
111.992 |
|
C2 |
C1 |
H5 |
110.985 |
|
C2 |
C1 |
H6 |
110.800 |
|
C2 |
C1 |
H7 |
110.800 |
|
C2 |
C3 |
H10 |
114.992 |
|
C3 |
C2 |
H8 |
106.880 |
|
C3 |
C2 |
H9 |
106.880 |
|
O4 |
C3 |
H10 |
120.398 |
|
H5 |
C1 |
H6 |
108.491 |
|
H5 |
C1 |
H7 |
108.491 |
|
H6 |
C1 |
H7 |
107.148 |
|
H8 |
C2 |
H9 |
104.594 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.