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	hartrees
Energy at 0K	-268.118709
Energy at 298.15K	-268.125870
HF Energy	-267.872731
Nuclear repulsion energy	177.930212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3514	51.52
2	A'	3176	3014	21.69
3	A'	3101	2943	17.87
4	A'	3091	2934	11.61
5	A'	1844	1750	232.99
6	A'	1551	1472	9.62
7	A'	1514	1438	11.58
8	A'	1467	1392	2.95
9	A'	1444	1371	51.15
10	A'	1337	1269	3.28
11	A'	1194	1133	238.42
12	A'	1110	1054	64.66
13	A'	1032	980	1.36
14	A'	830	788	8.73
15	A'	615	584	21.23
16	A'	469	445	21.98
17	A'	255	242	2.66
18	A"	3184	3022	21.05
19	A"	3126	2967	5.09
20	A"	1546	1467	5.76
21	A"	1311	1245	0.02
22	A"	1138	1080	0.39
23	A"	828	786	17.90
24	A"	682	648	105.38
25	A"	525	499	19.14
26	A"	215	204	0.00
27	A"	44	41	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.605	-0.814	0.000
C3	0.450	-1.915	0.000
O4	-0.961	1.531	0.000
O5	1.185	0.834	0.000
H6	-1.263	-0.887	0.872
H7	-1.263	-0.887	-0.872
H8	-0.027	-2.898	0.000
H9	1.090	-1.840	-0.881
H10	1.090	-1.840	0.881
H11	-0.484	2.382	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5103	2.5248	1.3591	1.2138	2.1164	2.1164	3.4676	2.7879	2.7879	1.8762
C2	1.5103		1.5243	2.3720	2.4330	1.0954	1.0954	2.1623	2.1686	2.1686	3.1987
C3	2.5248	1.5243		3.7232	2.8454	2.1798	2.1798	1.0926	1.0916	1.0916	4.3973
O4	1.3591	2.3720	3.7232		2.2558	2.5883	2.5883	4.5261	4.0434	4.0434	0.9756
O5	1.2138	2.4330	2.8454	2.2558		3.1171	3.1171	3.9238	2.8173	2.8173	2.2764
H6	2.1164	1.0954	2.1798	2.5883	3.1171		1.7449	2.5164	3.0858	2.5395	3.4722
H7	2.1164	1.0954	2.1798	2.5883	3.1171	1.7449		2.5164	2.5395	3.0858	3.4722
H8	3.4676	2.1623	1.0926	4.5261	3.9238	2.5164	2.5164		1.7728	1.7728	5.2998
H9	2.7879	2.1686	1.0916	4.0434	2.8173	3.0858	2.5395	1.7728		1.7612	4.5919
H10	2.7879	2.1686	1.0916	4.0434	2.8173	2.5395	3.0858	1.7728	1.7612		4.5919
H11	1.8762	3.1987	4.3973	0.9756	2.2764	3.4722	3.4722	5.2998	4.5919	4.5919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.610	C1	C2	H6	107.561
C1	C2	H7	107.561	C1	O4	H11	105.773
C2	C1	O4	111.399	C2	C1	O5	126.196
C2	C3	H8	110.350	C2	C3	H9	110.912
C2	C3	H10	110.912	C3	C2	H6	111.580
C3	C2	H7	111.580	O4	C1	O5	122.405
H6	C2	H7	105.584	H8	C3	H9	108.513
H8	C3	H10	108.513	H9	C3	H10	107.545

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

using model chemistry: B2PLYP/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	0.579
2	C	-0.367
3	C	-0.453
4	O	-0.588
5	O	-0.454
6	H	0.186
7	H	0.186
8	H	0.153
9	H	0.170
10	H	0.170
11	H	0.420

	x	y	z	Total
	-1.395	-0.224	0.000	1.413
CHELPG
AIM
ESP

	x	y	z
x	5.801	-0.089	0.000
y	-0.089	6.265	0.000
z	0.000	0.000	4.105

<r²>	124.078
(<r²>)^1/2	11.139

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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