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	hartrees
Energy at 0K	-268.436205
Energy at 298.15K	-268.443361
HF Energy	-268.436205
Nuclear repulsion energy	179.129933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3652	62.84
2	A'	3145	3016	18.14
3	A'	3070	2945	18.35
4	A'	3065	2940	10.59
5	A'	1854	1778	284.51
6	A'	1503	1441	13.11
7	A'	1459	1399	16.76
8	A'	1428	1370	28.18
9	A'	1418	1360	42.67
10	A'	1315	1262	1.81
11	A'	1184	1135	237.63
12	A'	1099	1054	55.78
13	A'	1022	980	2.93
14	A'	831	797	12.30
15	A'	621	595	19.72
16	A'	471	452	19.57
17	A'	250	240	2.99
18	A"	3149	3020	18.41
19	A"	3095	2969	2.57
20	A"	1494	1433	7.66
21	A"	1286	1234	0.17
22	A"	1112	1067	0.43
23	A"	817	783	18.99
24	A"	662	635	80.02
25	A"	524	503	24.54
26	A"	204	195	0.01
27	A"	43	41	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.594	-0.809	0.000
C3	0.449	-1.908	0.000
O4	-0.955	1.520	0.000
O5	1.171	0.834	0.000
H6	-1.254	-0.878	0.868
H7	-1.254	-0.878	-0.868
H8	-0.029	-2.886	0.000
H9	1.090	-1.838	-0.877
H10	1.090	-1.838	0.877
H11	-0.495	2.368	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5015	2.5175	1.3474	1.2004	2.1027	2.1027	3.4560	2.7844	2.7844	1.8653
C2	1.5015		1.5146	2.3572	2.4120	1.0925	1.0925	2.1526	2.1595	2.1595	3.1789
C3	2.5175	1.5146		3.7040	2.8354	2.1710	2.1710	1.0892	1.0886	1.0886	4.3785
O4	1.3474	2.3572	3.7040		2.2337	2.5678	2.5678	4.5027	4.0282	4.0282	0.9647
O5	1.2004	2.4120	2.8354	2.2337		3.0928	3.0928	3.9094	2.8137	2.8137	2.2643
H6	2.1027	1.0925	2.1710	2.5678	3.0928		1.7365	2.5076	3.0758	2.5327	3.4447
H7	2.1027	1.0925	2.1710	2.5678	3.0928	1.7365		2.5076	2.5327	3.0758	3.4447
H8	3.4560	2.1526	1.0892	4.5027	3.9094	2.5076	2.5076		1.7664	1.7664	5.2750
H9	2.7844	2.1595	1.0886	4.0282	2.8137	3.0758	2.5327	1.7664		1.7542	4.5794
H10	2.7844	2.1595	1.0886	4.0282	2.8137	2.5327	3.0758	1.7664	1.7542		4.5794
H11	1.8653	3.1789	4.3785	0.9647	2.2643	3.4447	3.4447	5.2750	4.5794	4.5794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.157	C1	C2	H6	107.254
C1	C2	H7	107.254	C1	O4	H11	106.388
C2	C1	O4	111.550	C2	C1	O5	126.062
C2	C3	H8	110.455	C2	C3	H9	111.045
C2	C3	H10	111.045	C3	C2	H6	111.732
C3	C2	H7	111.732	O4	C1	O5	122.388
H6	C2	H7	105.257	H8	C3	H9	108.410
H8	C3	H10	108.410	H9	C3	H10	107.360

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

using model chemistry: mPW1PW91/cc-pVTZ

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	0.290
2	C	-0.181
3	C	-0.253
4	O	-0.251
5	O	-0.306
6	H	0.107
7	H	0.107
8	H	0.087
9	H	0.097
10	H	0.097
11	H	0.207

	x	y	z	Total
	-1.564	-0.336	0.000	1.600
CHELPG
AIM
ESP

	x	y	z
x	6.521	-0.170	0.000
y	-0.170	7.225	0.000
z	0.000	0.000	4.875

<r²>	122.939
(<r²>)^1/2	11.088

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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