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	hartrees
Energy at 0K	-266.616704
Energy at 298.15K	-266.623836
HF Energy	-266.616704
Nuclear repulsion energy	177.513366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3402	20.14
2	A'	3167	3040	13.88
3	A'	3089	2965	8.81
4	A'	3088	2963	11.78
5	A'	1817	1744	173.80
6	A'	1559	1496	12.71
7	A'	1509	1448	28.69
8	A'	1469	1410	20.62
9	A'	1425	1368	52.03
10	A'	1348	1294	0.51
11	A'	1157	1110	157.04
12	A'	1094	1050	132.26
13	A'	1037	995	4.59
14	A'	821	788	11.09
15	A'	614	589	17.11
16	A'	469	450	30.06
17	A'	253	243	3.03
18	A"	3168	3040	14.14
19	A"	3124	2998	0.56
20	A"	1558	1496	10.42
21	A"	1319	1266	0.36
22	A"	1146	1100	0.03
23	A"	839	805	24.19
24	A"	670	643	121.93
25	A"	534	512	34.36
26	A"	193	186	0.00
27	A"	39	38	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.557	0.000
C2	-0.613	-0.817	0.000
C3	0.469	-1.893	0.000
O4	-0.980	1.519	0.000
O5	1.193	0.827	0.000
H6	-1.266	-0.895	0.879
H7	-1.266	-0.895	-0.879
H8	0.024	-2.893	0.000
H9	1.108	-1.790	-0.883
H10	1.108	-1.790	0.883
H11	-0.543	2.412	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5046	2.4946	1.3740	1.2229	2.1168	2.1168	3.4498	2.7410	2.7410	1.9332
C2	1.5046		1.5263	2.3653	2.4424	1.0975	1.0975	2.1714	2.1651	2.1651	3.2300
C3	2.4946	1.5263		3.7079	2.8150	2.1863	2.1863	1.0943	1.0944	1.0944	4.4228
O4	1.3740	2.3653	3.7079		2.2805	2.5849	2.5849	4.5253	4.0114	4.0114	0.9937
O5	1.2229	2.4424	2.8150	2.2805		3.1273	3.1273	3.8994	2.7632	2.7632	2.3506
H6	2.1168	1.0975	2.1863	2.5849	3.1273		1.7582	2.5357	3.0885	2.5368	3.4969
H7	2.1168	1.0975	2.1863	2.5849	3.1273	1.7582		2.5357	2.5368	3.0885	3.4969
H8	3.4498	2.1714	1.0943	4.5253	3.8994	2.5357	2.5357		1.7806	1.7806	5.3352
H9	2.7410	2.1651	1.0944	4.0114	2.7632	3.0885	2.5368	1.7806		1.7653	4.6002
H10	2.7410	2.1651	1.0944	4.0114	2.7632	2.5368	3.0885	1.7806	1.7653		4.6002
H11	1.9332	3.2300	4.4228	0.9937	2.3506	3.4969	3.4969	5.3352	4.6002	4.6002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.778	C1	C2	H6	107.858
C1	C2	H7	107.858	C1	O4	H11	108.398
C2	C1	O4	110.429	C2	C1	O5	126.830
C2	C3	H8	110.830	C2	C3	H9	110.319
C2	C3	H10	110.319	C3	C2	H6	111.831
C3	C2	H7	111.831	O4	C1	O5	122.741
H6	C2	H7	106.459	H8	C3	H9	108.890
H8	C3	H10	108.890	H9	C3	H10	107.510

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

using model chemistry: PBE1PBE/3-21G*

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	0.659
2	C	-0.557
3	C	-0.623
4	O	-0.579
5	O	-0.492
6	H	0.265
7	H	0.265
8	H	0.217
9	H	0.234
10	H	0.234
11	H	0.378

	x	y	z	Total
	-1.297	-0.056	0.000	1.298
CHELPG
AIM
ESP

	x	y	z
x	5.343	-0.111	0.000
y	-0.111	5.897	0.000
z	0.000	0.000	3.617

<r²>	123.590
(<r²>)^1/2	11.117

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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