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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
B2PLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5700 |
0.0000 |
|
0.5579 |
-0.1171 |
0.0000 |
| C2 |
-0.6050 |
-0.8131 |
0.0000 |
|
-0.9200 |
-0.4251 |
0.0000 |
| C3 |
0.4478 |
-1.9139 |
0.0000 |
|
-1.7811 |
0.8314 |
0.0000 |
| O4 |
-0.9596 |
1.5310 |
0.0000 |
|
1.3013 |
-1.2536 |
0.0000 |
| O5 |
1.1852 |
0.8321 |
0.0000 |
|
1.0578 |
0.9891 |
0.0000 |
| H6 |
-1.2624 |
-0.8836 |
0.8713 |
|
-1.1241 |
-1.0540 |
0.8713 |
| H7 |
-1.2624 |
-0.8836 |
-0.8713 |
|
-1.1241 |
-1.0540 |
-0.8713 |
| H8 |
-0.0279 |
-2.8952 |
0.0000 |
|
-2.8392 |
0.5673 |
0.0000 |
| H9 |
1.0878 |
-1.8390 |
-0.8790 |
|
-1.5764 |
1.4423 |
-0.8790 |
| H10 |
1.0878 |
-1.8390 |
0.8790 |
|
-1.5764 |
1.4423 |
0.8790 |
| H11 |
-0.4847 |
2.3774 |
0.0000 |
|
2.2272 |
-0.9627 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5096 |
2.5240 |
1.3580 |
1.2139 |
2.1133 |
2.1133 |
3.4654 |
2.7856 |
2.7856 |
1.8712 |
| C2 |
1.5096 |
|
1.5233 |
2.3707 |
2.4314 |
1.0937 |
1.0937 |
2.1607 |
2.1658 |
2.1658 |
3.1927 |
| C3 |
2.5240 |
1.5233 |
| 3.7213 |
2.8433 |
2.1784 |
2.1784 |
1.0906 |
1.0898 |
1.0898 |
4.3914 |
| O4 |
1.3580 |
2.3707 |
3.7213 |
| 2.2558 |
2.5848 |
2.5848 |
4.5232 |
4.0400 |
4.0400 |
0.9705 |
| O5 |
1.2139 |
2.4314 |
2.8433 |
2.2558 |
| 3.1135 |
3.1135 |
3.9198 |
2.8137 |
2.8137 |
2.2752 |
| H6 |
2.1133 |
1.0937 |
2.1784 |
2.5848 |
3.1135 |
| 1.7426 |
2.5159 |
3.0821 |
2.5370 |
3.4638 |
| H7 |
2.1133 |
1.0937 |
2.1784 |
2.5848 |
3.1135 |
1.7426 |
| 2.5159 |
2.5370 |
3.0821 |
3.4638 |
| H8 |
3.4654 |
2.1607 |
1.0906 |
4.5232 |
3.9198 |
2.5159 |
2.5159 |
| 1.7700 |
1.7700 |
5.2924 |
| H9 |
2.7856 |
2.1658 |
1.0898 |
4.0400 |
2.8137 |
3.0821 |
2.5370 |
1.7700 |
| 1.7580 |
4.5852 |
| H10 |
2.7856 |
2.1658 |
1.0898 |
4.0400 |
2.8137 |
2.5370 |
3.0821 |
1.7700 |
1.7580 |
| 4.5852 |
| H11 |
1.8712 |
3.1927 |
4.3914 |
0.9705 |
2.2752 |
3.4638 |
3.4638 |
5.2924 |
4.5852 |
4.5852 |
|
Maximum atom distance is 5.2924Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.649 |
|
C2 |
C1 |
O4 |
111.414 |
|
C2 |
C1 |
O5 |
126.096 |
|
O4 |
C1 |
O5 |
122.490 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.457 |
|
C1 |
C2 |
H7 |
107.457 |
|
C1 |
O4 |
H11 |
105.747 |
|
C2 |
C3 |
H8 |
110.410 |
|
C2 |
C3 |
H9 |
110.869 |
|
C2 |
C3 |
H10 |
110.869 |
|
C3 |
C2 |
H6 |
111.642 |
|
C3 |
C2 |
H7 |
111.642 |
|
H6 |
C2 |
H7 |
105.616 |
|
H8 |
C3 |
H9 |
108.539 |
|
H8 |
C3 |
H10 |
108.539 |
|
H9 |
C3 |
H10 |
107.518 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.