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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
LSDA/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5603 |
0.0000 |
|
0.5518 |
-0.0968 |
0.0000 |
| C2 |
-0.6216 |
-0.7971 |
0.0000 |
|
-0.8924 |
-0.4746 |
0.0000 |
| C3 |
0.4124 |
-1.8907 |
0.0000 |
|
-1.7911 |
0.7327 |
0.0000 |
| O4 |
-0.9208 |
1.5389 |
0.0000 |
|
1.3567 |
-1.1727 |
0.0000 |
| O5 |
1.1911 |
0.7876 |
0.0000 |
|
0.9814 |
1.0372 |
0.0000 |
| H6 |
-1.3006 |
-0.8522 |
0.8799 |
|
-1.0640 |
-1.1339 |
0.8799 |
| H7 |
-1.3006 |
-0.8522 |
-0.8799 |
|
-1.0640 |
-1.1339 |
-0.8799 |
| H8 |
-0.0570 |
-2.8938 |
0.0000 |
|
-2.8602 |
0.4436 |
0.0000 |
| H9 |
1.0709 |
-1.8094 |
-0.8879 |
|
-1.5973 |
1.3673 |
-0.8879 |
| H10 |
1.0709 |
-1.8094 |
0.8879 |
|
-1.5973 |
1.3673 |
0.8879 |
| H11 |
-0.3909 |
2.3708 |
0.0000 |
|
2.2677 |
-0.7945 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4929 |
2.4854 |
1.3437 |
1.2126 |
2.1121 |
2.1121 |
3.4546 |
2.7478 |
2.7478 |
1.8523 |
| C2 |
1.4929 |
|
1.5051 |
2.3550 |
2.4076 |
1.1128 |
1.1128 |
2.1715 |
2.1628 |
2.1628 |
3.1763 |
| C3 |
2.4854 |
1.5051 |
| 3.6796 |
2.7892 |
2.1879 |
2.1879 |
1.1075 |
1.1084 |
1.1084 |
4.3366 |
| O4 |
1.3437 |
2.3550 |
3.6796 |
| 2.2415 |
2.5760 |
2.5760 |
4.5161 |
3.9958 |
3.9958 |
0.9863 |
| O5 |
1.2126 |
2.4076 |
2.7892 |
2.2415 |
| 3.1099 |
3.1099 |
3.8872 |
2.7472 |
2.7472 |
2.2382 |
| H6 |
2.1121 |
1.1128 |
2.1879 |
2.5760 |
3.1099 |
| 1.7599 |
2.5474 |
3.1089 |
2.5573 |
3.4626 |
| H7 |
2.1121 |
1.1128 |
2.1879 |
2.5760 |
3.1099 |
1.7599 |
| 2.5474 |
2.5573 |
3.1089 |
3.4626 |
| H8 |
3.4546 |
2.1715 |
1.1075 |
4.5161 |
3.8872 |
2.5474 |
2.5474 |
| 1.7990 |
1.7990 |
5.2753 |
| H9 |
2.7478 |
2.1628 |
1.1084 |
3.9958 |
2.7472 |
3.1089 |
2.5573 |
1.7990 |
| 1.7758 |
4.5166 |
| H10 |
2.7478 |
2.1628 |
1.1084 |
3.9958 |
2.7472 |
2.5573 |
3.1089 |
1.7990 |
1.7758 |
| 4.5166 |
| H11 |
1.8523 |
3.1763 |
4.3366 |
0.9863 |
2.2382 |
3.4626 |
3.4626 |
5.2753 |
4.5166 |
4.5166 |
|
Maximum atom distance is 5.2753Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.002 |
|
C2 |
C1 |
O4 |
112.139 |
|
C2 |
C1 |
O5 |
125.409 |
|
O4 |
C1 |
O5 |
122.451 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.406 |
|
C1 |
C2 |
H7 |
107.406 |
|
C1 |
O4 |
H11 |
104.254 |
|
C2 |
C3 |
H8 |
111.534 |
|
C2 |
C3 |
H9 |
110.783 |
|
C2 |
C3 |
H10 |
110.783 |
|
C3 |
C2 |
H6 |
112.527 |
|
C3 |
C2 |
H7 |
112.527 |
|
H6 |
C2 |
H7 |
104.507 |
|
H8 |
C3 |
H9 |
108.554 |
|
H8 |
C3 |
H10 |
108.554 |
|
H9 |
C3 |
H10 |
106.460 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.