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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 |
|
0.5640 |
-0.1009 |
0.0000 |
| C2 |
-0.6021 |
-0.8159 |
0.0000 |
|
-0.9092 |
-0.4489 |
0.0000 |
| C3 |
0.4525 |
-1.9203 |
0.0000 |
|
-1.8105 |
0.7837 |
0.0000 |
| O4 |
-0.9626 |
1.5318 |
0.0000 |
|
1.3383 |
-1.2173 |
0.0000 |
| O5 |
1.1811 |
0.8401 |
0.0000 |
|
1.0350 |
1.0147 |
0.0000 |
| H6 |
-1.2634 |
-0.8902 |
0.8731 |
|
-1.0988 |
-1.0869 |
0.8731 |
| H7 |
-1.2634 |
-0.8902 |
-0.8731 |
|
-1.0988 |
-1.0869 |
-0.8731 |
| H8 |
-0.0260 |
-2.9049 |
0.0000 |
|
-2.8641 |
0.4861 |
0.0000 |
| H9 |
1.0958 |
-1.8481 |
-0.8819 |
|
-1.6262 |
1.4042 |
-0.8819 |
| H10 |
1.0958 |
-1.8481 |
0.8819 |
|
-1.6262 |
1.4042 |
0.8819 |
| H11 |
-0.4901 |
2.3855 |
0.0000 |
|
2.2619 |
-0.9027 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5138 |
2.5340 |
1.3586 |
1.2110 |
2.1211 |
2.1211 |
3.4780 |
2.8000 |
2.8000 |
1.8776 |
| C2 |
1.5138 |
|
1.5270 |
2.3752 |
2.4335 |
1.0978 |
1.0978 |
2.1670 |
2.1739 |
2.1739 |
3.2034 |
| C3 |
2.5340 |
1.5270 |
| 3.7308 |
2.8549 |
2.1835 |
2.1835 |
1.0948 |
1.0940 |
1.0940 |
4.4077 |
| O4 |
1.3586 |
2.3752 |
3.7308 |
| 2.2525 |
2.5920 |
2.5920 |
4.5345 |
4.0544 |
4.0544 |
0.9757 |
| O5 |
1.2110 |
2.4335 |
2.8549 |
2.2525 |
| 3.1196 |
3.1196 |
3.9347 |
2.8304 |
2.8304 |
2.2763 |
| H6 |
2.1211 |
1.0978 |
2.1835 |
2.5920 |
3.1196 |
| 1.7461 |
2.5205 |
3.0925 |
2.5463 |
3.4771 |
| H7 |
2.1211 |
1.0978 |
2.1835 |
2.5920 |
3.1196 |
1.7461 |
| 2.5205 |
2.5463 |
3.0925 |
3.4771 |
| H8 |
3.4780 |
2.1670 |
1.0948 |
4.5345 |
3.9347 |
2.5205 |
2.5205 |
| 1.7757 |
1.7757 |
5.3107 |
| H9 |
2.8000 |
2.1739 |
1.0940 |
4.0544 |
2.8304 |
3.0925 |
2.5463 |
1.7757 |
| 1.7637 |
4.6061 |
| H10 |
2.8000 |
2.1739 |
1.0940 |
4.0544 |
2.8304 |
2.5463 |
3.0925 |
1.7757 |
1.7637 |
| 4.6061 |
| H11 |
1.8776 |
3.2034 |
4.4077 |
0.9757 |
2.2763 |
3.4771 |
3.4771 |
5.3107 |
4.6061 |
4.6061 |
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Maximum atom distance is 5.3107Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.885 |
|
C2 |
C1 |
O4 |
111.452 |
|
C2 |
C1 |
O5 |
126.178 |
|
O4 |
C1 |
O5 |
122.370 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.557 |
|
C1 |
C2 |
H7 |
107.557 |
|
C1 |
O4 |
H11 |
105.929 |
|
C2 |
C3 |
H8 |
110.403 |
|
C2 |
C3 |
H9 |
111.003 |
|
C2 |
C3 |
H10 |
111.003 |
|
C3 |
C2 |
H6 |
111.539 |
|
C3 |
C2 |
H7 |
111.539 |
|
H6 |
C2 |
H7 |
105.367 |
|
H8 |
C3 |
H9 |
108.443 |
|
H8 |
C3 |
H10 |
108.443 |
|
H9 |
C3 |
H10 |
107.437 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.