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	hartrees
Energy at 0K	-268.228956
Energy at 298.15K	-268.235906
HF Energy	-268.228956
Nuclear repulsion energy	174.557152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3406	7.11
2	A'	3059	3036	27.39
3	A'	2987	2964	21.92
4	A'	2973	2950	14.30
5	A'	1675	1663	174.14
6	A'	1508	1497	8.41
7	A'	1469	1458	21.76
8	A'	1428	1417	7.41
9	A'	1366	1356	18.76
10	A'	1275	1265	8.88
11	A'	1107	1098	83.94
12	A'	1036	1028	171.48
13	A'	994	987	49.21
14	A'	779	774	3.44
15	A'	579	575	12.37
16	A'	445	442	25.67
17	A'	247	245	2.53
18	A"	3064	3041	30.10
19	A"	3001	2978	5.82
20	A"	1503	1492	6.49
21	A"	1268	1258	0.03
22	A"	1107	1098	0.00
23	A"	808	801	13.70
24	A"	647	642	128.39
25	A"	508	504	22.85
26	A"	200	199	0.01
27	A"	17	17	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.567	0.000
C2	-0.597	-0.831	0.000
C3	0.474	-1.942	0.000
O4	-1.009	1.544	0.000
O5	1.210	0.867	0.000
H6	-1.262	-0.913	0.880
H7	-1.262	-0.913	-0.880
H8	-0.005	-2.935	0.000
H9	1.122	-1.867	-0.888
H10	1.122	-1.867	0.888
H11	-0.580	2.443	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5198	2.5533	1.4052	1.2464	2.1344	2.1344	3.5019	2.8235	2.8235	1.9634
C2	1.5198		1.5427	2.4110	2.4789	1.1060	1.1060	2.1856	2.1943	2.1943	3.2737
C3	2.5533	1.5427		3.7889	2.9036	2.2010	2.2010	1.1022	1.1018	1.1018	4.5096
O4	1.4052	2.4110	3.7889		2.3204	2.6223	2.6223	4.5906	4.1195	4.1195	0.9956
O5	1.2464	2.4789	2.9036	2.3204		3.1699	3.1699	3.9910	2.8759	2.8759	2.3848
H6	2.1344	1.1060	2.2010	2.6223	3.1699		1.7601	2.5382	3.1171	2.5673	3.5353
H7	2.1344	1.1060	2.2010	2.6223	3.1699	1.7601		2.5382	2.5673	3.1171	3.5353
H8	3.5019	2.1856	1.1022	4.5906	3.9910	2.5382	2.5382		1.7882	1.7882	5.4083
H9	2.8235	2.1943	1.1018	4.1195	2.8759	3.1171	2.5673	1.7882		1.7759	4.7181
H10	2.8235	2.1943	1.1018	4.1195	2.8759	2.5673	3.1171	1.7882	1.7759		4.7181
H11	1.9634	3.2737	4.5096	0.9956	2.3848	3.5353	3.5353	5.4083	4.7181	4.7181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.961	C1	C2	H6	107.703
C1	C2	H7	107.703	C1	O4	H11	108.527
C2	C1	O4	110.967	C2	C1	O5	127.029
C2	C3	H8	110.336	C2	C3	H9	111.048
C2	C3	H10	111.048	C3	C2	H6	111.330
C3	C2	H7	111.330	O4	C1	O5	122.004
H6	C2	H7	105.438	H8	C3	H9	108.453
H8	C3	H10	108.453	H9	C3	H10	107.393

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

using model chemistry: BLYP/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	0.424
2	C	-0.261
3	C	-0.355
4	O	-0.506
5	O	-0.378
6	H	0.159
7	H	0.159
8	H	0.118
9	H	0.140
10	H	0.140
11	H	0.359

	x	y	z	Total
	-1.362	-0.354	0.000	1.407
CHELPG
AIM
ESP

	x	y	z
x	6.069	-0.140	0.000
y	-0.140	6.732	0.000
z	0.000	0.000	4.002

<r²>	128.197
(<r²>)^1/2	11.322

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

using model chemistry: BLYP/6-31G

States and conformations

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