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	hartrees
Energy at 0K	-268.351966
Energy at 298.15K
HF Energy	-268.351966
Nuclear repulsion energy	179.020420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3808	53.98
2	A'	3148	3148	15.90
3	A'	3082	3082	9.51
4	A'	3072	3072	16.56
5	A'	1893	1893	309.62
6	A'	1519	1519	15.78
7	A'	1480	1480	16.07
8	A'	1446	1446	34.56
9	A'	1428	1428	41.42
10	A'	1337	1337	6.15
11	A'	1210	1210	291.61
12	A'	1106	1106	29.35
13	A'	1023	1023	3.00
14	A'	840	840	11.92
15	A'	629	629	23.85
16	A'	476	476	20.30
17	A'	252	252	3.07
18	A"	3156	3156	18.00
19	A"	3115	3115	1.83
20	A"	1510	1510	9.31
21	A"	1296	1296	0.13
22	A"	1120	1120	0.68
23	A"	816	816	27.86
24	A"	684	684	113.59
25	A"	525	525	22.20
26	A"	151	151	0.00
27	A"	27i	27i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.568	0.000
C2	-0.606	-0.811	0.000
C3	0.451	-1.903	0.000
O4	-0.949	1.526	0.000
O5	1.171	0.823	0.000
H6	-1.264	-0.879	0.871
H7	-1.264	-0.879	-0.871
H8	-0.015	-2.890	0.000
H9	1.092	-1.824	-0.878
H10	1.092	-1.824	0.878
H11	-0.495	2.380	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5061	2.5123	1.3482	1.1987	2.1094	2.1094	3.4575	2.7725	2.7725	1.8785
C2	1.5061		1.5204	2.3619	2.4143	1.0938	1.0938	2.1611	2.1638	2.1638	3.1928
C3	2.5123	1.5204		3.7042	2.8201	2.1796	2.1796	1.0906	1.0903	1.0903	4.3868
O4	1.3482	2.3619	3.7042		2.2333	2.5772	2.5772	4.5133	4.0200	4.0200	0.9668
O5	1.1987	2.4143	2.8201	2.2333		3.0961	3.0961	3.8975	2.7904	2.7904	2.2806
H6	2.1094	1.0938	2.1796	2.5772	3.0961		1.7424	2.5224	3.0831	2.5386	3.4597
H7	2.1094	1.0938	2.1796	2.5772	3.0961	1.7424		2.5224	2.5386	3.0831	3.4597
H8	3.4575	2.1611	1.0906	4.5133	3.8975	2.5224	2.5224		1.7697	1.7697	5.2914
H9	2.7725	2.1638	1.0903	4.0200	2.7904	3.0831	2.5386	1.7697		1.7569	4.5789
H10	2.7725	2.1638	1.0903	4.0200	2.7904	2.5386	3.0831	1.7697	1.7569		4.5789
H11	1.8785	3.1928	4.3868	0.9668	2.2806	3.4597	3.4597	5.2914	4.5789	4.5789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.215	C1	C2	H6	107.391
C1	C2	H7	107.391	C1	O4	H11	107.329
C2	C1	O4	111.561	C2	C1	O5	126.021
C2	C3	H8	110.648	C2	C3	H9	110.885
C2	C3	H10	110.885	C3	C2	H6	111.936
C3	C2	H7	111.936	O4	C1	O5	122.418
H6	C2	H7	105.595	H8	C3	H9	108.476
H8	C3	H10	108.476	H9	C3	H10	107.359

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

using model chemistry: M06-2X/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	0.485
2	C	-0.571
3	C	-0.663
4	O	-0.540
5	O	-0.360
6	H	0.264
7	H	0.264
8	H	0.231
9	H	0.240
10	H	0.240
11	H	0.410

	x	y	z	Total
	-1.418	-0.201	0.000	1.432
CHELPG
AIM
ESP

	x	y	z
x	6.025	-0.148	0.000
y	-0.148	6.472	0.000
z	0.000	0.000	4.336

<r²>	123.090
(<r²>)^1/2	11.095

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

using model chemistry: M06-2X/6-311G*

States and conformations

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