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	hartrees
Energy at 0K	-268.236539
Energy at 298.15K
HF Energy	-268.236539
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3595	3525	26.54
2	A'	3086	3025	27.91
3	A'	3011	2952	24.41
4	A'	2996	2938	16.64
5	A'	1796	1761	230.26
6	A'	1504	1474	8.25
7	A'	1461	1432	12.31
8	A'	1416	1388	3.45
9	A'	1388	1361	35.93
10	A'	1297	1272	1.63
11	A'	1146	1124	210.01
12	A'	1068	1047	88.76
13	A'	1001	981	0.96
14	A'	798	783	9.68
15	A'	596	585	16.35
16	A'	457	448	20.37
17	A'	253	248	2.58
18	A"	3093	3032	28.09
19	A"	3030	2970	7.62
20	A"	1499	1470	5.42
21	A"	1271	1246	0.03
22	A"	1096	1075	0.19
23	A"	802	786	18.42
24	A"	670	657	91.96
25	A"	509	499	18.33
26	A"	218	214	0.00
27	A"	23i	23i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.600	-0.821	0.000
C3	0.461	-1.923	0.000
O4	-0.978	1.532	0.000
O5	1.186	0.848	0.000
H6	-1.264	-0.899	0.876
H7	-1.264	-0.899	-0.876
H8	-0.016	-2.913	0.000
H9	1.106	-1.846	-0.885
H10	1.106	-1.846	0.885
H11	-0.499	2.387	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5183	2.5385	1.3693	1.2178	2.1291	2.1291	3.4864	2.8032	2.8032	1.8808
C2	1.5183		1.5295	2.3832	2.4451	1.1019	1.1019	2.1718	2.1778	2.1778	3.2097
C3	2.5385	1.5295		3.7424	2.8644	2.1885	2.1885	1.0988	1.0979	1.0979	4.4153
O4	1.3693	2.3832	3.7424		2.2698	2.5999	2.5999	4.5477	4.0660	4.0660	0.9800
O5	1.2178	2.4451	2.8644	2.2698		3.1342	3.1342	3.9485	2.8366	2.8366	2.2821
H6	2.1291	1.1019	2.1885	2.5999	3.1342		1.7528	2.5259	3.1004	2.5513	3.4857
H7	2.1291	1.1019	2.1885	2.5999	3.1342	1.7528		2.5259	2.5513	3.1004	3.4857
H8	3.4864	2.1718	1.0988	4.5477	3.9485	2.5259	2.5259		1.7834	1.7834	5.3217
H9	2.8032	2.1778	1.0979	4.0660	2.8366	3.1004	2.5513	1.7834		1.7704	4.6122
H10	2.8032	2.1778	1.0979	4.0660	2.8366	2.5513	3.1004	1.7834	1.7704		4.6122
H11	1.8808	3.2097	4.4153	0.9800	2.2821	3.4857	3.4857	5.3217	4.6122	4.6122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.761	C1	C2	H6	107.674
C1	C2	H7	107.674	C1	O4	H11	105.388
C2	C1	O4	111.068	C2	C1	O5	126.161
C2	C3	H8	110.405	C2	C3	H9	110.875
C2	C3	H10	110.875	C3	C2	H6	111.541
C3	C2	H7	111.541	O4	C1	O5	122.771
H6	C2	H7	105.263	H8	C3	H9	108.525
H8	C3	H10	108.525	H9	C3	H10	107.538

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)

using model chemistry: B97D3/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.553
2	C	-0.357
3	C	-0.450
4	O	-0.550
5	O	-0.444
6	H	0.181
7	H	0.181
8	H	0.149
9	H	0.168
10	H	0.168
11	H	0.400

	x	y	z	Total
	-1.394	-0.230	0.000	1.413
CHELPG
AIM
ESP

	x	y	z
x	5.972	-0.112	0.000
y	-0.112	6.670	0.000
z	0.000	0.000	4.211

<r²>	124.983
(<r²>)^1/2	11.180

All results from a given calculation for CH3CH2COOH (Propanoic Acid)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)