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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
CCSD(T)/cc-pVDZ
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 |
|
0.5647 |
-0.1065 |
0.0000 |
| C2 |
-0.6112 |
-0.8163 |
0.0000 |
|
-0.9155 |
-0.4493 |
0.0000 |
| C3 |
0.4528 |
-1.9176 |
0.0000 |
|
-1.8004 |
0.8004 |
0.0000 |
| O4 |
-0.9631 |
1.5368 |
0.0000 |
|
1.3316 |
-1.2312 |
0.0000 |
| O5 |
1.1874 |
0.8302 |
0.0000 |
|
1.0359 |
1.0129 |
0.0000 |
| H6 |
-1.2755 |
-0.8870 |
0.8835 |
|
-1.1080 |
-1.0890 |
0.8835 |
| H7 |
-1.2755 |
-0.8870 |
-0.8835 |
|
-1.1080 |
-1.0890 |
-0.8835 |
| H8 |
-0.0217 |
-2.9157 |
0.0000 |
|
-2.8692 |
0.5192 |
0.0000 |
| H9 |
1.1005 |
-1.8342 |
-0.8910 |
|
-1.5984 |
1.4215 |
-0.8910 |
| H10 |
1.1005 |
-1.8342 |
0.8910 |
|
-1.5984 |
1.4215 |
0.8910 |
| H11 |
-0.4723 |
2.3783 |
0.0000 |
|
2.2495 |
-0.9049 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5194 |
2.5331 |
1.3613 |
1.2145 |
2.1316 |
2.1316 |
3.4904 |
2.7942 |
2.7942 |
1.8644 |
| C2 |
1.5194 |
|
1.5312 |
2.3793 |
2.4384 |
1.1076 |
1.1076 |
2.1805 |
2.1817 |
2.1817 |
3.1977 |
| C3 |
2.5331 |
1.5312 |
| 3.7332 |
2.8443 |
2.1976 |
2.1976 |
1.1051 |
1.1048 |
1.1048 |
4.3944 |
| O4 |
1.3613 |
2.3793 |
3.7332 |
| 2.2635 |
2.5986 |
2.5986 |
4.5509 |
4.0516 |
4.0516 |
0.9742 |
| O5 |
1.2145 |
2.4384 |
2.8443 |
2.2635 |
| 3.1296 |
3.1296 |
3.9361 |
2.8107 |
2.8107 |
2.2696 |
| H6 |
2.1316 |
1.1076 |
2.1976 |
2.5986 |
3.1296 |
| 1.7670 |
2.5433 |
3.1131 |
2.5579 |
3.4767 |
| H7 |
2.1316 |
1.1076 |
2.1976 |
2.5986 |
3.1296 |
1.7670 |
| 2.5433 |
2.5579 |
3.1131 |
3.4767 |
| H8 |
3.4904 |
2.1805 |
1.1051 |
4.5509 |
3.9361 |
2.5433 |
2.5433 |
| 1.7953 |
1.7953 |
5.3131 |
| H9 |
2.7942 |
2.1817 |
1.1048 |
4.0516 |
2.8107 |
3.1131 |
2.5579 |
1.7953 |
| 1.7820 |
4.5839 |
| H10 |
2.7942 |
2.1817 |
1.1048 |
4.0516 |
2.8107 |
2.5579 |
3.1131 |
1.7953 |
1.7820 |
| 4.5839 |
| H11 |
1.8644 |
3.1977 |
4.3944 |
0.9742 |
2.2696 |
3.4767 |
3.4767 |
5.3131 |
4.5839 |
4.5839 |
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Maximum atom distance is 5.3131Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.268 |
|
C2 |
C1 |
O4 |
111.251 |
|
C2 |
C1 |
O5 |
125.862 |
|
O4 |
C1 |
O5 |
122.886 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.436 |
|
C1 |
C2 |
H7 |
107.436 |
|
C1 |
O4 |
H11 |
104.719 |
|
C2 |
C3 |
H8 |
110.564 |
|
C2 |
C3 |
H9 |
110.677 |
|
C2 |
C3 |
H10 |
110.677 |
|
C3 |
C2 |
H6 |
111.769 |
|
C3 |
C2 |
H7 |
111.769 |
|
H6 |
C2 |
H7 |
105.810 |
|
H8 |
C3 |
H9 |
108.659 |
|
H8 |
C3 |
H10 |
108.659 |
|
H9 |
C3 |
H10 |
107.515 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.