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	hartrees
Energy at 0K	-268.228166
Energy at 298.15K	-268.235338
HF Energy	-267.952795
Nuclear repulsion energy	178.305644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3789	58.56
2	A'	3144	3144	23.34
3	A'	3070	3070	15.20
4	A'	3069	3069	16.36
5	A'	1825	1825	250.24
6	A'	1518	1518	10.89
7	A'	1478	1478	13.15
8	A'	1438	1438	3.84
9	A'	1421	1421	54.56
10	A'	1321	1321	0.65
11	A'	1179	1179	241.56
12	A'	1096	1096	71.44
13	A'	1022	1022	1.39
14	A'	825	825	9.90
15	A'	618	618	20.43
16	A'	470	470	20.40
17	A'	254	254	2.52
18	A"	3150	3150	24.67
19	A"	3101	3101	4.13
20	A"	1512	1512	7.51
21	A"	1294	1294	0.02
22	A"	1123	1123	0.34
23	A"	822	822	16.02
24	A"	663	663	90.71
25	A"	521	521	24.80
26	A"	215	215	0.00
27	A"	43	43	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.572	0.000
C2	-0.600	-0.814	0.000
C3	0.456	-1.914	0.000
O4	-0.964	1.526	0.000
O5	1.177	0.838	0.000
H6	-1.256	-0.885	0.872
H7	-1.256	-0.885	-0.872
H8	-0.019	-2.897	0.000
H9	1.096	-1.838	-0.879
H10	1.096	-1.838	0.879
H11	-0.498	2.373	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5098	2.5268	1.3562	1.2065	2.1120	2.1120	3.4683	2.7892	2.7892	1.8691
C2	1.5098		1.5242	2.3677	2.4256	1.0939	1.0939	2.1621	2.1672	2.1672	3.1887
C3	2.5268	1.5242		3.7208	2.8442	2.1792	2.1792	1.0913	1.0905	1.0905	4.3917
O4	1.3562	2.3677	3.7208		2.2487	2.5801	2.5801	4.5220	4.0409	4.0409	0.9671
O5	1.2065	2.4256	2.8442	2.2487		3.1060	3.1060	3.9209	2.8173	2.8173	2.2725
H6	2.1120	1.0939	2.1792	2.5801	3.1060		1.7442	2.5175	3.0835	2.5377	3.4570
H7	2.1120	1.0939	2.1792	2.5801	3.1060	1.7442		2.5175	2.5377	3.0835	3.4570
H8	3.4683	2.1621	1.0913	4.5220	3.9209	2.5175	2.5175		1.7712	1.7712	5.2915
H9	2.7892	2.1672	1.0905	4.0409	2.8173	3.0835	2.5377	1.7712		1.7588	4.5876
H10	2.7892	2.1672	1.0905	4.0409	2.8173	2.5377	3.0835	1.7712	1.7588		4.5876
H11	1.8691	3.1887	4.3917	0.9671	2.2725	3.4570	3.4570	5.2915	4.5876	4.5876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.781	C1	C2	H6	107.341
C1	C2	H7	107.341	C1	O4	H11	105.909
C2	C1	O4	111.294	C2	C1	O5	126.132
C2	C3	H8	110.416	C2	C3	H9	110.870
C2	C3	H10	110.870	C3	C2	H6	111.628
C3	C2	H7	111.628	O4	C1	O5	122.574
H6	C2	H7	105.736	H8	C3	H9	108.544
H8	C3	H10	108.544	H9	C3	H10	107.499

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

using model chemistry: B2PLYP/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	0.350
2	C	-0.280
3	C	-0.278
4	O	-0.331
5	O	-0.330
6	H	0.141
7	H	0.141
8	H	0.107
9	H	0.117
10	H	0.117
11	H	0.246

	x	y	z	Total
	-1.408	-0.238	0.000	1.428
CHELPG
AIM
ESP

	x	y	z
x	6.175	-0.163	0.000
y	-0.163	6.743	0.000
z	0.000	0.000	4.463

<r²>	124.079
(<r²>)^1/2	11.139

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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