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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
B3LYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5730 |
0.0000 |
|
0.5607 |
-0.1179 |
0.0000 |
| C2 |
-0.6021 |
-0.8152 |
0.0000 |
|
-0.9217 |
-0.4214 |
0.0000 |
| C3 |
0.4507 |
-1.9203 |
0.0000 |
|
-1.7865 |
0.8363 |
0.0000 |
| O4 |
-0.9609 |
1.5323 |
0.0000 |
|
1.3017 |
-1.2557 |
0.0000 |
| O5 |
1.1816 |
0.8386 |
0.0000 |
|
1.0638 |
0.9836 |
0.0000 |
| H6 |
-1.2635 |
-0.8868 |
0.8723 |
|
-1.1279 |
-1.0539 |
0.8723 |
| H7 |
-1.2635 |
-0.8868 |
-0.8723 |
|
-1.1279 |
-1.0539 |
-0.8723 |
| H8 |
-0.0276 |
-2.9038 |
0.0000 |
|
-2.8473 |
0.5707 |
0.0000 |
| H9 |
1.0937 |
-1.8484 |
-0.8808 |
|
-1.5837 |
1.4507 |
-0.8808 |
| H10 |
1.0937 |
-1.8484 |
0.8808 |
|
-1.5837 |
1.4507 |
0.8808 |
| H11 |
-0.4899 |
2.3827 |
0.0000 |
|
2.2308 |
-0.9699 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5132 |
2.5338 |
1.3577 |
1.2110 |
2.1185 |
2.1185 |
3.4769 |
2.7991 |
2.7991 |
1.8749 |
| C2 |
1.5132 |
|
1.5264 |
2.3747 |
2.4324 |
1.0970 |
1.0970 |
2.1662 |
2.1723 |
2.1723 |
3.1999 |
| C3 |
2.5338 |
1.5264 |
| 3.7300 |
2.8541 |
2.1834 |
2.1834 |
1.0936 |
1.0929 |
1.0929 |
4.4047 |
| O4 |
1.3577 |
2.3747 |
3.7300 |
| 2.2519 |
2.5893 |
2.5893 |
4.5331 |
4.0529 |
4.0529 |
0.9721 |
| O5 |
1.2110 |
2.4324 |
2.8541 |
2.2519 |
| 3.1170 |
3.1170 |
3.9328 |
2.8291 |
2.8291 |
2.2756 |
| H6 |
2.1185 |
1.0970 |
2.1834 |
2.5893 |
3.1170 |
| 1.7445 |
2.5212 |
3.0909 |
2.5457 |
3.4712 |
| H7 |
2.1185 |
1.0970 |
2.1834 |
2.5893 |
3.1170 |
1.7445 |
| 2.5212 |
2.5457 |
3.0909 |
3.4712 |
| H8 |
3.4769 |
2.1662 |
1.0936 |
4.5331 |
3.9328 |
2.5212 |
2.5212 |
| 1.7739 |
1.7739 |
5.3067 |
| H9 |
2.7991 |
2.1723 |
1.0929 |
4.0529 |
2.8291 |
3.0909 |
2.5457 |
1.7739 |
| 1.7617 |
4.6028 |
| H10 |
2.7991 |
2.1723 |
1.0929 |
4.0529 |
2.8291 |
2.5457 |
3.0909 |
1.7739 |
1.7617 |
| 4.6028 |
| H11 |
1.8749 |
3.1999 |
4.4047 |
0.9721 |
2.2756 |
3.4712 |
3.4712 |
5.3067 |
4.6028 |
4.6028 |
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Maximum atom distance is 5.3067Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.940 |
|
C2 |
C1 |
O4 |
111.504 |
|
C2 |
C1 |
O5 |
126.117 |
|
O4 |
C1 |
O5 |
122.379 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.446 |
|
C1 |
C2 |
H7 |
107.446 |
|
C1 |
O4 |
H11 |
105.978 |
|
C2 |
C3 |
H8 |
110.452 |
|
C2 |
C3 |
H9 |
110.985 |
|
C2 |
C3 |
H10 |
110.985 |
|
C3 |
C2 |
H6 |
111.627 |
|
C3 |
C2 |
H7 |
111.627 |
|
H6 |
C2 |
H7 |
105.341 |
|
H8 |
C3 |
H9 |
108.451 |
|
H8 |
C3 |
H10 |
108.451 |
|
H9 |
C3 |
H10 |
107.406 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.