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	hartrees
Energy at 0K	-268.162846
Energy at 298.15K	-268.169843
HF Energy	-268.162846
Nuclear repulsion energy	177.319160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3638	3605	34.87
2	A'	3061	3033	20.58
3	A'	2988	2960	20.55
4	A'	2977	2950	11.70
5	A'	1774	1758	241.70
6	A'	1454	1440	11.69
7	A'	1408	1395	16.25
8	A'	1369	1357	4.23
9	A'	1359	1346	50.49
10	A'	1267	1255	0.02
11	A'	1128	1117	207.48
12	A'	1054	1045	78.06
13	A'	989	980	3.32
14	A'	797	790	12.90
15	A'	596	591	16.16
16	A'	455	450	20.31
17	A'	243	241	2.68
18	A"	3064	3036	21.63
19	A"	3006	2979	3.92
20	A"	1446	1432	8.61
21	A"	1236	1225	0.03
22	A"	1069	1059	0.08
23	A"	788	781	18.84
24	A"	657	651	80.05
25	A"	505	500	20.97
26	A"	196	194	0.01
27	A"	30	30	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.597	-0.818	0.000
C3	0.458	-1.921	0.000
O4	-0.976	1.529	0.000
O5	1.184	0.846	0.000
H6	-1.264	-0.891	0.876
H7	-1.264	-0.891	-0.876
H8	-0.018	-2.912	0.000
H9	1.106	-1.847	-0.885
H10	1.106	-1.847	0.885
H11	-0.497	2.382	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5142	2.5357	1.3661	1.2150	2.1232	2.1232	3.4855	2.8038	2.8038	1.8762
C2	1.5142		1.5260	2.3780	2.4374	1.1034	1.1034	2.1726	2.1773	2.1773	3.2023
C3	2.5357	1.5260		3.7362	2.8601	2.1894	2.1894	1.0997	1.0992	1.0992	4.4078
O4	1.3661	2.3780	3.7362		2.2653	2.5899	2.5899	4.5437	4.0636	4.0636	0.9782
O5	1.2150	2.4374	2.8601	2.2653		3.1264	3.1264	3.9453	2.8350	2.8350	2.2775
H6	2.1232	1.1034	2.1894	2.5899	3.1264		1.7526	2.5311	3.1033	2.5551	3.4741
H7	2.1232	1.1034	2.1894	2.5899	3.1264	1.7526		2.5311	2.5551	3.1033	3.4741
H8	3.4855	2.1726	1.0997	4.5437	3.9453	2.5311	2.5311		1.7836	1.7836	5.3162
H9	2.8038	2.1773	1.0992	4.0636	2.8350	3.1033	2.5551	1.7836		1.7700	4.6083
H10	2.8038	2.1773	1.0992	4.0636	2.8350	2.5551	3.1033	1.7836	1.7700		4.6083
H11	1.8762	3.2023	4.4078	0.9782	2.2775	3.4741	3.4741	5.3162	4.6083	4.6083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.034	C1	C2	H6	107.370
C1	C2	H7	107.370	C1	O4	H11	105.116
C2	C1	O4	111.197	C2	C1	O5	126.180
C2	C3	H8	110.617	C2	C3	H9	111.021
C2	C3	H10	111.021	C3	C2	H6	111.735
C3	C2	H7	111.735	O4	C1	O5	122.622
H6	C2	H7	105.150	H8	C3	H9	108.410
H8	C3	H10	108.410	H9	C3	H10	107.239

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

using model chemistry: PBEPBE/6-311G**

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	0.305
2	C	-0.317
3	C	-0.330
4	O	-0.297
5	O	-0.303
6	H	0.157
7	H	0.157
8	H	0.121
9	H	0.134
10	H	0.134
11	H	0.239

	x	y	z	Total
	-1.422	-0.222	0.000	1.440
CHELPG
AIM
ESP

	x	y	z
x	6.435	-0.193	0.000
y	-0.193	7.296	0.000
z	0.000	0.000	4.631

<r²>	125.035
(<r²>)^1/2	11.182

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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