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	hartrees
Energy at 0K	-268.403460
Energy at 298.15K	-268.410598
HF Energy	-268.403460
Nuclear repulsion energy	178.752904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3629	58.48
2	A'	3127	3007	18.47
3	A'	3054	2937	19.13
4	A'	3048	2931	10.74
5	A'	1836	1765	278.28
6	A'	1496	1438	11.85
7	A'	1452	1396	16.68
8	A'	1417	1363	9.40
9	A'	1409	1354	55.77
10	A'	1307	1256	2.01
11	A'	1171	1126	231.94
12	A'	1089	1048	65.18
13	A'	1016	977	2.49
14	A'	823	791	12.08
15	A'	616	592	18.57
16	A'	468	450	19.48
17	A'	249	239	2.94
18	A"	3131	3011	18.84
19	A"	3077	2959	2.76
20	A"	1488	1431	7.54
21	A"	1280	1231	0.15
22	A"	1106	1064	0.38
23	A"	813	782	18.24
24	A"	658	633	79.26
25	A"	521	501	24.48
26	A"	205	197	0.01
27	A"	44	42	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.571	0.000
C2	-0.592	-0.812	0.000
C3	0.452	-1.912	0.000
O4	-0.961	1.521	0.000
O5	1.172	0.840	0.000
H6	-1.253	-0.882	0.869
H7	-1.253	-0.882	-0.869
H8	-0.027	-2.892	0.000
H9	1.094	-1.843	-0.878
H10	1.094	-1.843	0.878
H11	-0.502	2.372	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5041	2.5235	1.3514	1.2027	2.1061	2.1061	3.4624	2.7922	2.7922	1.8697
C2	1.5041		1.5170	2.3616	2.4172	1.0939	1.0939	2.1553	2.1632	2.1632	3.1850
C3	2.5235	1.5170		3.7123	2.8448	2.1734	2.1734	1.0905	1.0899	1.0899	4.3887
O4	1.3514	2.3616	3.7123		2.2390	2.5718	2.5718	4.5102	4.0389	4.0389	0.9670
O5	1.2027	2.4172	2.8448	2.2390		3.0988	3.0988	3.9197	2.8248	2.8248	2.2688
H6	2.1061	1.0939	2.1734	2.5718	3.0988		1.7380	2.5094	3.0798	2.5363	3.4507
H7	2.1061	1.0939	2.1734	2.5718	3.0988	1.7380		2.5094	2.5363	3.0798	3.4507
H8	3.4624	2.1553	1.0905	4.5102	3.9197	2.5094	2.5094		1.7681	1.7681	5.2848
H9	2.7922	2.1632	1.0899	4.0389	2.8248	3.0798	2.5363	1.7681		1.7564	4.5920
H10	2.7922	2.1632	1.0899	4.0389	2.8248	2.5363	3.0798	1.7681	1.7564		4.5920
H11	1.8697	3.1850	4.3887	0.9670	2.2688	3.4507	3.4507	5.2848	4.5920	4.5920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.289	C1	C2	H6	107.268
C1	C2	H7	107.268	C1	O4	H11	106.322
C2	C1	O4	111.482	C2	C1	O5	126.146
C2	C3	H8	110.425	C2	C3	H9	111.096
C2	C3	H10	111.096	C3	C2	H6	111.674
C3	C2	H7	111.674	O4	C1	O5	122.372
H6	C2	H7	105.205	H8	C3	H9	108.370
H8	C3	H10	108.370	H9	C3	H10	107.366

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

using model chemistry: B3PW91/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	-0.192
3	C	-0.266
4	O	-0.254
5	O	-0.304
6	H	0.112
7	H	0.112
8	H	0.092
9	H	0.100
10	H	0.100
11	H	0.210

	x	y	z	Total
	-1.554	-0.345	0.000	1.592
CHELPG
AIM
ESP

	x	y	z
x	6.578	-0.176	0.000
y	-0.176	7.307	0.000
z	0.000	0.000	4.907

<r²>	123.435
(<r²>)^1/2	11.110

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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