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	hartrees
Energy at 0K	-268.104781
Energy at 298.15K	-268.111732
HF Energy	-268.104781
Nuclear repulsion energy	177.312447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3631	3594	31.62
2	A'	3076	3044	16.85
3	A'	2995	2964	17.94
4	A'	2981	2950	11.36
5	A'	1785	1767	214.21
6	A'	1450	1435	9.90
7	A'	1403	1389	13.73
8	A'	1363	1349	5.90
9	A'	1360	1346	42.65
10	A'	1267	1254	0.49
11	A'	1129	1118	192.06
12	A'	1055	1044	63.94
13	A'	985	975	4.55
14	A'	796	788	11.62
15	A'	590	584	16.91
16	A'	451	446	18.87
17	A'	240	238	2.81
18	A"	3078	3047	15.81
19	A"	3015	2984	3.64
20	A"	1444	1429	5.72
21	A"	1232	1220	0.06
22	A"	1065	1054	0.14
23	A"	783	775	18.09
24	A"	661	654	71.20
25	A"	506	501	17.31
26	A"	193	191	0.01
27	A"	22	21	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.603	-0.818	0.000
C3	0.456	-1.918	0.000
O4	-0.972	1.532	0.000
O5	1.186	0.839	0.000
H6	-1.271	-0.892	0.876
H7	-1.271	-0.892	-0.876
H8	-0.017	-2.912	0.000
H9	1.104	-1.840	-0.886
H10	1.104	-1.840	0.886
H11	-0.484	2.380	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5160	2.5331	1.3650	1.2155	2.1286	2.1286	3.4854	2.7982	2.7982	1.8708
C2	1.5160		1.5272	2.3786	2.4383	1.1047	1.1047	2.1746	2.1780	2.1780	3.2004
C3	2.5331	1.5272		3.7341	2.8528	2.1919	2.1919	1.1007	1.1004	1.1004	4.4004
O4	1.3650	2.3786	3.7341		2.2660	2.5950	2.5950	4.5454	4.0579	4.0579	0.9787
O5	1.2155	2.4383	2.8528	2.2660		3.1310	3.1310	3.9398	2.8237	2.8237	2.2722
H6	2.1286	1.1047	2.1919	2.5950	3.1310		1.7528	2.5338	3.1059	2.5575	3.4781
H7	2.1286	1.1047	2.1919	2.5950	3.1310	1.7528		2.5338	2.5575	3.1059	3.4781
H8	3.4854	2.1746	1.1007	4.5454	3.9398	2.5338	2.5338		1.7863	1.7863	5.3130
H9	2.7982	2.1780	1.1004	4.0579	2.8237	3.1059	2.5575	1.7863		1.7717	4.5958
H10	2.7982	2.1780	1.1004	4.0579	2.8237	2.5575	3.1059	1.7863	1.7717		4.5958
H11	1.8708	3.2004	4.4004	0.9787	2.2722	3.4781	3.4781	5.3130	4.5958	4.5958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.689	C1	C2	H6	107.592
C1	C2	H7	107.592	C1	O4	H11	104.717
C2	C1	O4	111.194	C2	C1	O5	126.071
C2	C3	H8	110.638	C2	C3	H9	110.930
C2	C3	H10	110.930	C3	C2	H6	111.775
C3	C2	H7	111.775	O4	C1	O5	122.735
H6	C2	H7	104.999	H8	C3	H9	108.499
H8	C3	H10	108.499	H9	C3	H10	107.229

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.386
2	C	-0.319
3	C	-0.405
4	O	-0.351
5	O	-0.312
6	H	0.147
7	H	0.147
8	H	0.125
9	H	0.145
10	H	0.145
11	H	0.292

	x	y	z	Total
	-1.409	-0.209	0.000	1.425
CHELPG
AIM
ESP

	x	y	z
x	6.195	-0.151	0.000
y	-0.151	7.151	0.000
z	0.000	0.000	4.575

<r²>	124.508
(<r²>)^1/2	11.158

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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