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	hartrees
Energy at 0K	-268.158241
Energy at 298.15K	-268.165369
HF Energy	-267.896931
Nuclear repulsion energy	177.781619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3599	65.50
2	A'	3171	3020	21.01
3	A'	3093	2946	18.50
4	A'	3089	2942	14.05
5	A'	1810	1723	285.50
6	A'	1528	1456	9.79
7	A'	1490	1419	13.49
8	A'	1449	1380	2.37
9	A'	1424	1356	56.59
10	A'	1308	1245	11.32
11	A'	1175	1119	225.23
12	A'	1099	1047	92.90
13	A'	1026	977	1.26
14	A'	824	785	7.05
15	A'	611	582	18.55
16	A'	468	446	21.91
17	A'	252	240	2.59
18	A"	3180	3028	21.01
19	A"	3127	2978	3.29
20	A"	1521	1449	7.56
21	A"	1297	1236	0.00
22	A"	1125	1071	0.24
23	A"	820	781	13.59
24	A"	653	622	101.11
25	A"	520	495	26.61
26	A"	215	205	0.00
27	A"	37	36	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.600	-0.815	0.000
C3	0.450	-1.920	0.000
O4	-0.964	1.531	0.000
O5	1.185	0.841	0.000
H6	-1.257	-0.885	0.872
H7	-1.257	-0.885	-0.872
H8	-0.034	-2.898	0.000
H9	1.090	-1.851	-0.880
H10	1.090	-1.851	0.880
H11	-0.506	2.387	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5091	2.5303	1.3610	1.2160	2.1108	2.1108	3.4679	2.7974	2.7974	1.8864
C2	1.5091		1.5244	2.3736	2.4350	1.0941	1.0941	2.1582	2.1691	2.1691	3.2034
C3	2.5303	1.5244		3.7292	2.8573	2.1788	2.1788	1.0913	1.0904	1.0904	4.4120
O4	1.3610	2.3736	3.7292		2.2573	2.5843	2.5843	4.5249	4.0536	4.0536	0.9713
O5	1.2160	2.4350	2.8573	2.2573		3.1149	3.1149	3.9329	2.8341	2.8341	2.2916
H6	2.1108	1.0941	2.1788	2.5843	3.1149		1.7440	2.5116	3.0845	2.5386	3.4681
H7	2.1108	1.0941	2.1788	2.5843	3.1149	1.7440		2.5116	2.5386	3.0845	3.4681
H8	3.4679	2.1582	1.0913	4.5249	3.9329	2.5116	2.5116		1.7706	1.7706	5.3059
H9	2.7974	2.1691	1.0904	4.0536	2.8341	3.0845	2.5386	1.7706		1.7602	4.6138
H10	2.7974	2.1691	1.0904	4.0536	2.8341	2.5386	3.0845	1.7706	1.7602		4.6138
H11	1.8864	3.2034	4.4120	0.9713	2.2916	3.4681	3.4681	5.3059	4.6138	4.6138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.049	C1	C2	H6	107.281
C1	C2	H7	107.281	C1	O4	H11	106.766
C2	C1	O4	111.482	C2	C1	O5	126.303
C2	C3	H8	110.099	C2	C3	H9	111.015
C2	C3	H10	111.015	C3	C2	H6	111.568
C3	C2	H7	111.568	O4	C1	O5	122.215
H6	C2	H7	105.688	H8	C3	H9	108.495
H8	C3	H10	108.495	H9	C3	H10	107.629

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

using model chemistry: B2PLYP/6-31+G**

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	0.410
2	C	-0.164
3	C	-0.496
4	O	-0.460
5	O	-0.465
6	H	0.174
7	H	0.174
8	H	0.142
9	H	0.160
10	H	0.160
11	H	0.364

	x	y	z	Total
	-1.535	-0.468	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	6.857	-0.130	0.000
y	-0.130	7.089	0.000
z	0.000	0.000	4.893

<r²>	125.019
(<r²>)^1/2	11.181

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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