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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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Geometry for CH3CH2COOH (Propanoic Acid)
1A' CS
1910171554
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) INChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N
PBE1PBE/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5747 |
0.0000 |
|
0.5626 |
0.1174 |
0.0000 |
C2 |
-0.6009 |
-0.8573 |
0.0000 |
|
-0.7165 |
-0.7633 |
0.0000 |
C3 |
0.4995 |
-1.9361 |
0.0000 |
|
-1.9973 |
0.0934 |
0.0000 |
O4 |
-1.0394 |
1.5307 |
0.0000 |
|
1.7108 |
-0.7048 |
0.0000 |
O5 |
1.2016 |
0.8991 |
0.0000 |
|
0.6347 |
1.3599 |
0.0000 |
H6 |
-1.2475 |
-0.9618 |
0.8861 |
|
-0.6867 |
-1.4176 |
0.8861 |
H7 |
-1.2475 |
-0.9618 |
-0.8861 |
|
-0.6867 |
-1.4176 |
-0.8861 |
H8 |
0.0513 |
-2.9378 |
0.0000 |
|
-2.8863 |
-0.5498 |
0.0000 |
H9 |
1.1358 |
-1.8371 |
-0.8883 |
|
-2.0304 |
0.7366 |
-0.8883 |
H10 |
1.1358 |
-1.8371 |
0.8883 |
|
-2.0304 |
0.7366 |
0.8883 |
H11 |
-0.5166 |
2.4088 |
0.0000 |
|
2.4635 |
-0.0137 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5529 |
2.5599 |
1.4122 |
1.2446 |
2.1685 |
2.1685 |
3.5128 |
2.8100 |
2.8100 |
1.9055 |
C2 |
1.5529 |
|
1.5410 |
2.4279 |
2.5167 |
1.1019 |
1.1019 |
2.1804 |
2.1830 |
2.1830 |
3.2671 |
C3 |
2.5599 |
1.5410 |
| 3.7930 |
2.9209 |
2.1877 |
2.1877 |
1.0974 |
1.0972 |
1.0972 |
4.4621 |
O4 |
1.4122 |
2.4279 |
3.7930 |
| 2.3283 |
2.6536 |
2.6536 |
4.5997 |
4.1065 |
4.1065 |
1.0219 |
O5 |
1.2446 |
2.5167 |
2.9209 |
2.3283 |
| 3.2010 |
3.2010 |
4.0056 |
2.8776 |
2.8776 |
2.2872 |
H6 |
2.1685 |
1.1019 |
2.1877 |
2.6536 |
3.2010 |
| 1.7721 |
2.5252 |
3.0975 |
2.5390 |
3.5609 |
H7 |
2.1685 |
1.1019 |
2.1877 |
2.6536 |
3.2010 |
1.7721 |
| 2.5252 |
2.5390 |
3.0975 |
3.5609 |
H8 |
3.5128 |
2.1804 |
1.0974 |
4.5997 |
4.0056 |
2.5252 |
2.5252 |
| 1.7823 |
1.7823 |
5.3766 |
H9 |
2.8100 |
2.1830 |
1.0972 |
4.1065 |
2.8776 |
3.0975 |
2.5390 |
1.7823 |
| 1.7766 |
4.6419 |
H10 |
2.8100 |
2.1830 |
1.0972 |
4.1065 |
2.8776 |
2.5390 |
3.0975 |
1.7823 |
1.7766 |
| 4.6419 |
H11 |
1.9055 |
3.2671 |
4.4621 |
1.0219 |
2.2872 |
3.5609 |
3.5609 |
5.3766 |
4.6419 |
4.6419 |
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Maximum atom distance is 5.3766Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
111.668 |
|
C2 |
C1 |
O4 |
109.844 |
C2 |
C1 |
O5 |
127.877 |
|
O4 |
C1 |
O5 |
122.280 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
108.335 |
|
C1 |
C2 |
H7 |
108.335 |
C1 |
O4 |
H11 |
101.839 |
|
C2 |
C3 |
H8 |
110.333 |
C2 |
C3 |
H9 |
110.552 |
|
C2 |
C3 |
H10 |
110.552 |
C3 |
C2 |
H6 |
110.645 |
|
C3 |
C2 |
H7 |
110.645 |
H6 |
C2 |
H7 |
107.056 |
|
H8 |
C3 |
H9 |
108.611 |
H8 |
C3 |
H10 |
108.611 |
|
H9 |
C3 |
H10 |
108.114 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.