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	hartrees
Energy at 0K	-268.211464
Energy at 298.15K	-268.218630
HF Energy	-267.901284
Nuclear repulsion energy	178.606090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3780	56.33
2	A'	3168	3168	17.98
3	A'	3089	3089	15.87
4	A'	3082	3082	10.74
5	A'	1838	1838	228.21
6	A'	1523	1523	9.36
7	A'	1480	1480	12.12
8	A'	1436	1436	3.49
9	A'	1425	1425	50.01
10	A'	1324	1324	2.66
11	A'	1180	1180	222.02
12	A'	1098	1098	61.82
13	A'	1023	1023	1.74
14	A'	827	827	9.24
15	A'	615	615	20.87
16	A'	468	468	19.13
17	A'	252	252	2.75
18	A"	3175	3175	16.65
19	A"	3118	3118	3.59
20	A"	1517	1517	5.32
21	A"	1296	1296	0.06
22	A"	1122	1122	0.38
23	A"	820	820	16.97
24	A"	673	673	82.62
25	A"	529	529	20.48
26	A"	212	212	0.01
27	A"	46	46	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.603	-0.811	0.000
C3	0.453	-1.907	0.000
O4	-0.959	1.525	0.000
O5	1.177	0.830	0.000
H6	-1.261	-0.883	0.871
H7	-1.261	-0.883	-0.871
H8	-0.017	-2.891	0.000
H9	1.093	-1.829	-0.879
H10	1.093	-1.829	0.879
H11	-0.489	2.370	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5076	2.5187	1.3530	1.2056	2.1120	2.1120	3.4615	2.7792	2.7792	1.8647
C2	1.5076		1.5224	2.3627	2.4215	1.0935	1.0935	2.1610	2.1648	2.1648	3.1830
C3	2.5187	1.5224		3.7110	2.8312	2.1786	2.1786	1.0905	1.0898	1.0898	4.3795
O4	1.3530	2.3627	3.7110		2.2466	2.5778	2.5778	4.5150	4.0287	4.0287	0.9672
O5	1.2056	2.4215	2.8312	2.2466		3.1045	3.1045	3.9079	2.8015	2.8015	2.2690
H6	2.1120	1.0935	2.1786	2.5778	3.1045		1.7413	2.5176	3.0819	2.5374	3.4546
H7	2.1120	1.0935	2.1786	2.5778	3.1045	1.7413		2.5176	2.5374	3.0819	3.4546
H8	3.4615	2.1610	1.0905	4.5150	3.9079	2.5176	2.5176		1.7700	1.7700	5.2820
H9	2.7792	2.1648	1.0898	4.0287	2.8015	3.0819	2.5374	1.7700		1.7572	4.5722
H10	2.7792	2.1648	1.0898	4.0287	2.8015	2.5374	3.0819	1.7700	1.7572		4.5722
H11	1.8647	3.1830	4.3795	0.9672	2.2690	3.4546	3.4546	5.2820	4.5722	4.5722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.455	C1	C2	H6	107.512
C1	C2	H7	107.512	C1	O4	H11	105.765
C2	C1	O4	111.256	C2	C1	O5	126.023
C2	C3	H8	110.502	C2	C3	H9	110.850
C2	C3	H10	110.850	C3	C2	H6	111.729
C3	C2	H7	111.729	O4	C1	O5	122.721
H6	C2	H7	105.532	H8	C3	H9	108.545
H8	C3	H10	108.545	H9	C3	H10	107.450

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

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