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	hartrees
Energy at 0K	-229.065189
Energy at 298.15K	-229.070004
Nuclear repulsion energy	121.246404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3802	3643	66.01
2	A'	3212	3078	3.80
3	A'	3082	2953	1.31
4	A'	1844	1767	345.79
5	A'	1446	1386	15.06
6	A'	1408	1349	92.48
7	A'	1336	1281	14.00
8	A'	1225	1174	214.71
9	A'	996	954	48.40
10	A'	882	846	2.73
11	A'	587	562	41.12
12	A'	421	404	4.69
13	A"	3160	3028	2.87
14	A"	1452	1392	8.85
15	A"	1055	1011	7.95
16	A"	673	645	95.06
17	A"	555	532	20.22
18	A"	63	61	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.062	-0.904	0.000
C2	0.000	0.152	0.000
O3	0.184	1.345	0.000
H4	2.046	-0.432	0.000
H5	0.948	-1.544	0.883
H6	0.948	-1.544	-0.883
O7	-1.241	-0.385	0.000
H8	-1.860	0.358	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.4975	2.4141	1.0913	1.0965	1.0965	2.3606	3.1833
C2	1.4975		1.2072	2.1272	2.1337	2.1337	1.3518	1.8716
O3	2.4141	1.2072		2.5730	3.1155	3.1155	2.2409	2.2698
H4	1.0913	2.1272	2.5730		1.7951	1.7951	3.2868	3.9849
H5	1.0965	2.1337	3.1155	1.7951		1.7668	2.6293	3.5047
H6	1.0965	2.1337	3.1155	1.7951	1.7668		2.6293	3.5047
O7	2.3606	1.3518	2.2409	3.2868	2.6293	2.6293		0.9675
H8	3.1833	1.8716	2.2698	3.9849	3.5047	3.5047	0.9675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.058	C1	C2	O7	111.786
C2	C1	H4	109.507	C2	C1	H5	109.712
C2	C1	H6	109.712	C2	O7	H8	106.428
O3	C2	O7	122.156	H4	C1	H5	110.268
H4	C1	H6	110.268	H5	C1	H6	107.347

All results from a given calculation for CH₃COOH (Acetic acid)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.299
2	C	0.623
3	O	-0.548
4	H	-0.062
5	H	-0.009
6	H	-0.009
7	O	-0.456
8	H	0.162

	x	y	z	Total
	-0.273	-1.798	0.000	1.819
CHELPG
AIM
ESP

	x	y	z
x	5.493	-0.153	0.000
y	-0.153	5.677	0.000
z	0.000	0.000	3.874

<r²>	70.881
(<r²>)^1/2	8.419

All results from a given calculation for CH3COOH (Acetic acid)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COOH (Acetic acid)