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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
B1B95/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5665 |
0.0000 |
|
0.5565 |
-0.1064 |
0.0000 |
C2 |
-0.6012 |
-0.8080 |
0.0000 |
|
-0.9065 |
-0.4388 |
0.0000 |
C3 |
0.4409 |
-1.9079 |
0.0000 |
|
-1.7912 |
0.7912 |
0.0000 |
O4 |
-0.9480 |
1.5287 |
0.0000 |
|
1.3236 |
-1.2182 |
0.0000 |
O5 |
1.1780 |
0.8250 |
0.0000 |
|
1.0315 |
1.0022 |
0.0000 |
H6 |
-1.2626 |
-0.8730 |
0.8731 |
|
-1.0945 |
-1.0763 |
0.8731 |
H7 |
-1.2626 |
-0.8730 |
-0.8731 |
|
-1.0945 |
-1.0763 |
-0.8731 |
H8 |
-0.0417 |
-2.8900 |
0.0000 |
|
-2.8465 |
0.5016 |
0.0000 |
H9 |
1.0842 |
-1.8361 |
-0.8819 |
|
-1.5999 |
1.4096 |
-0.8819 |
H10 |
1.0842 |
-1.8361 |
0.8819 |
|
-1.5999 |
1.4096 |
0.8819 |
H11 |
-0.4797 |
2.3743 |
0.0000 |
|
2.2420 |
-0.9169 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5003 |
2.5134 |
1.3508 |
1.2061 |
2.1045 |
2.1045 |
3.4568 |
2.7795 |
2.7795 |
1.8703 |
C2 |
1.5003 |
|
1.5151 |
2.3623 |
2.4151 |
1.0973 |
1.0973 |
2.1559 |
2.1622 |
2.1622 |
3.1846 |
C3 |
2.5134 |
1.5151 |
| 3.7066 |
2.8305 |
2.1760 |
2.1760 |
1.0943 |
1.0940 |
1.0940 |
4.3800 |
O4 |
1.3508 |
2.3623 |
3.7066 |
| 2.2395 |
2.5748 |
2.5748 |
4.5108 |
4.0286 |
4.0286 |
0.9666 |
O5 |
1.2061 |
2.4151 |
2.8305 |
2.2395 |
| 3.0988 |
3.0988 |
3.9102 |
2.8050 |
2.8050 |
2.2690 |
H6 |
2.1045 |
1.0973 |
2.1760 |
2.5748 |
3.0988 |
| 1.7461 |
2.5142 |
3.0847 |
2.5368 |
3.4526 |
H7 |
2.1045 |
1.0973 |
2.1760 |
2.5748 |
3.0988 |
1.7461 |
| 2.5142 |
2.5368 |
3.0847 |
3.4526 |
H8 |
3.4568 |
2.1559 |
1.0943 |
4.5108 |
3.9102 |
2.5142 |
2.5142 |
| 1.7766 |
1.7766 |
5.2825 |
H9 |
2.7795 |
2.1622 |
1.0940 |
4.0286 |
2.8050 |
3.0847 |
2.5368 |
1.7766 |
| 1.7638 |
4.5772 |
H10 |
2.7795 |
2.1622 |
1.0940 |
4.0286 |
2.8050 |
2.5368 |
3.0847 |
1.7766 |
1.7638 |
| 4.5772 |
H11 |
1.8703 |
3.1846 |
4.3800 |
0.9666 |
2.2690 |
3.4526 |
3.4526 |
5.2825 |
4.5772 |
4.5772 |
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Maximum atom distance is 5.2825Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.921 |
|
C2 |
C1 |
O4 |
111.802 |
C2 |
C1 |
O5 |
125.999 |
|
O4 |
C1 |
O5 |
122.199 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
107.207 |
|
C1 |
C2 |
H7 |
107.207 |
C1 |
O4 |
H11 |
106.446 |
|
C2 |
C3 |
H8 |
110.378 |
C2 |
C3 |
H9 |
110.905 |
|
C2 |
C3 |
H10 |
110.905 |
C3 |
C2 |
H6 |
111.816 |
|
C3 |
C2 |
H7 |
111.816 |
H6 |
C2 |
H7 |
105.440 |
|
H8 |
C3 |
H9 |
108.556 |
H8 |
C3 |
H10 |
108.556 |
|
H9 |
C3 |
H10 |
107.443 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.