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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4513 |
0.4603 |
0.0000 |
|
1.4058 |
-0.5846 |
0.0000 |
| C2 |
0.0000 |
0.9102 |
0.0000 |
|
0.5872 |
0.6954 |
0.0000 |
| C3 |
-0.9969 |
-0.2184 |
0.0000 |
|
-0.9026 |
0.4763 |
0.0000 |
| O4 |
-0.7073 |
-1.3911 |
0.0000 |
|
-1.4378 |
-0.6065 |
0.0000 |
| H5 |
2.1322 |
1.3242 |
0.0000 |
|
2.4835 |
-0.3638 |
0.0000 |
| H6 |
1.6723 |
-0.1550 |
0.8848 |
|
1.1777 |
-1.1973 |
0.8848 |
| H7 |
1.6723 |
-0.1550 |
-0.8848 |
|
1.1777 |
-1.1973 |
-0.8848 |
| H8 |
-0.2366 |
1.5473 |
0.8740 |
|
0.8175 |
1.3349 |
0.8740 |
| H9 |
-0.2366 |
1.5473 |
-0.8740 |
|
0.8175 |
1.3349 |
-0.8740 |
| H10 |
-2.0717 |
0.1071 |
0.0000 |
|
-1.5138 |
1.4184 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5194 |
2.5406 |
2.8438 |
1.1000 |
1.1001 |
1.1001 |
2.1897 |
2.1897 |
3.5407 |
| C2 |
1.5194 |
|
1.5059 |
2.4075 |
2.1721 |
2.1712 |
2.1712 |
1.1072 |
1.1072 |
2.2219 |
| C3 |
2.5406 |
1.5059 |
|
1.2079 |
3.4888 |
2.8127 |
2.8127 |
2.1118 |
2.1118 |
1.1230 |
| O4 |
2.8438 |
2.4075 |
1.2079 |
| 3.9288 |
2.8237 |
2.8237 |
3.1015 |
3.1015 |
2.0264 |
| H5 |
1.1000 |
2.1721 |
3.4888 |
3.9288 |
| 1.7839 |
1.7839 |
2.5348 |
2.5348 |
4.3766 |
| H6 |
1.1001 |
2.1712 |
2.8127 |
2.8237 |
1.7839 |
| 1.7695 |
2.5577 |
3.1040 |
3.8560 |
| H7 |
1.1001 |
2.1712 |
2.8127 |
2.8237 |
1.7839 |
1.7695 |
| 3.1040 |
2.5577 |
3.8560 |
| H8 |
2.1897 |
1.1072 |
2.1118 |
3.1015 |
2.5348 |
2.5577 |
3.1040 |
| 1.7481 |
2.4911 |
| H9 |
2.1897 |
1.1072 |
2.1118 |
3.1015 |
2.5348 |
3.1040 |
2.5577 |
1.7481 |
| 2.4911 |
| H10 |
3.5407 |
2.2219 |
1.1230 |
2.0264 |
4.3766 |
3.8560 |
3.8560 |
2.4911 |
2.4911 |
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Maximum atom distance is 4.3766Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.231 |
|
C2 |
C3 |
O4 |
124.672 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.994 |
|
C1 |
C2 |
H9 |
111.994 |
|
C2 |
C1 |
H5 |
111.023 |
|
C2 |
C1 |
H6 |
110.945 |
|
C2 |
C1 |
H7 |
110.945 |
|
C2 |
C3 |
H10 |
114.601 |
|
C3 |
C2 |
H8 |
106.846 |
|
C3 |
C2 |
H9 |
106.846 |
|
O4 |
C3 |
H10 |
120.727 |
|
H5 |
C1 |
H6 |
108.355 |
|
H5 |
C1 |
H7 |
108.355 |
|
H6 |
C1 |
H7 |
107.077 |
|
H8 |
C2 |
H9 |
104.263 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.