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	hartrees
Energy at 0K	-268.189011
Energy at 298.15K	-268.196011
HF Energy	-268.189011
Nuclear repulsion energy	177.445958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3599	37.82
2	A'	3056	3035	18.09
3	A'	2986	2965	19.80
4	A'	2974	2953	10.63
5	A'	1763	1751	241.46
6	A'	1451	1441	10.37
7	A'	1405	1395	17.00
8	A'	1368	1358	4.98
9	A'	1355	1346	45.23
10	A'	1263	1255	0.61
11	A'	1122	1114	189.30
12	A'	1051	1044	93.07
13	A'	988	981	3.04
14	A'	794	789	11.32
15	A'	592	588	14.80
16	A'	453	450	19.40
17	A'	243	241	2.76
18	A"	3059	3038	18.51
19	A"	3000	2980	2.96
20	A"	1443	1433	7.55
21	A"	1238	1230	0.07
22	A"	1068	1060	0.10
23	A"	785	780	16.00
24	A"	647	643	72.90
25	A"	505	502	21.02
26	A"	197	196	0.02
27	A"	35	35	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.572	0.000
C2	-0.594	-0.818	0.000
C3	0.457	-1.920	0.000
O4	-0.976	1.528	0.000
O5	1.183	0.846	0.000
H6	-1.261	-0.890	0.874
H7	-1.261	-0.890	-0.874
H8	-0.021	-2.908	0.000
H9	1.104	-1.849	-0.884
H10	1.104	-1.849	0.884
H11	-0.500	2.383	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5116	2.5338	1.3665	1.2145	2.1195	2.1195	3.4802	2.8034	2.8034	1.8790
C2	1.5116		1.5234	2.3772	2.4349	1.1017	1.1017	2.1674	2.1742	2.1742	3.2025
C3	2.5338	1.5234		3.7346	2.8603	2.1853	2.1853	1.0978	1.0973	1.0973	4.4086
O4	1.3665	2.3772	3.7346		2.2641	2.5878	2.5878	4.5381	4.0634	4.0634	0.9783
O5	1.2145	2.4349	2.8603	2.2641		3.1229	3.1229	3.9431	2.8374	2.8374	2.2792
H6	2.1195	1.1017	2.1853	2.5878	3.1229		1.7487	2.5241	3.0982	2.5512	3.4727
H7	2.1195	1.1017	2.1853	2.5878	3.1229	1.7487		2.5241	2.5512	3.0982	3.4727
H8	3.4802	2.1674	1.0978	4.5381	3.9431	2.5241	2.5241		1.7804	1.7804	5.3130
H9	2.8034	2.1742	1.0973	4.0634	2.8374	3.0982	2.5512	1.7804		1.7673	4.6112
H10	2.8034	2.1742	1.0973	4.0634	2.8374	2.5512	3.0982	1.7804	1.7673		4.6112
H11	1.8790	3.2025	4.4086	0.9783	2.2792	3.4727	3.4727	5.3130	4.6112	4.6112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.203	C1	C2	H6	107.358
C1	C2	H7	107.358	C1	O4	H11	105.325
C2	C1	O4	111.275	C2	C1	O5	126.212
C2	C3	H8	110.503	C2	C3	H9	111.076
C2	C3	H10	111.076	C3	C2	H6	111.699
C3	C2	H7	111.699	O4	C1	O5	122.513
H6	C2	H7	105.061	H8	C3	H9	108.396
H8	C3	H10	108.396	H9	C3	H10	107.274

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.243
2	C	-0.193
3	C	-0.281
4	O	-0.232
5	O	-0.271
6	H	0.113
7	H	0.113
8	H	0.095
9	H	0.104
10	H	0.104
11	H	0.204

	x	y	z	Total
	-1.488	-0.323	0.000	1.523
CHELPG
AIM
ESP

	x	y	z
x	6.858	-0.217	0.000
y	-0.217	7.824	0.000
z	0.000	0.000	5.077

<r²>	124.977
(<r²>)^1/2	11.179

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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