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	hartrees
Energy at 0K	-229.015768
Energy at 298.15K	-229.020584
Nuclear repulsion energy	121.056259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3605	56.46
2	A'	3199	3087	2.87
3	A'	3068	2961	1.62
4	A'	1863	1798	305.73
5	A'	1439	1389	15.77
6	A'	1406	1357	99.77
7	A'	1333	1286	9.21
8	A'	1220	1177	206.57
9	A'	987	952	42.82
10	A'	878	847	3.07
11	A'	586	566	42.92
12	A'	418	403	3.80
13	A"	3149	3038	2.56
14	A"	1444	1394	9.72
15	A"	1051	1014	10.11
16	A"	684	660	93.37
17	A"	548	528	20.69
18	A"	72	70	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.055	-0.915	0.000
C2	0.000	0.154	0.000
O3	0.195	1.346	0.000
H4	2.048	-0.454	0.000
H5	0.935	-1.558	0.885
H6	0.935	-1.558	-0.885
O7	-1.244	-0.377	0.000
H8	-1.850	0.385	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5020	2.4194	1.0953	1.1003	1.1003	2.3610	3.1825
C2	1.5020		1.2077	2.1361	2.1423	2.1423	1.3526	1.8644
O3	2.4194	1.2077		2.5833	3.1249	3.1249	2.2445	2.2589
H4	1.0953	2.1361	2.5833		1.8000	1.8000	3.2928	3.9871
H5	1.1003	2.1423	3.1249	1.8000		1.7706	2.6324	3.5098
H6	1.1003	2.1423	3.1249	1.8000	1.7706		2.6324	3.5098
O7	2.3610	1.3526	2.2445	3.2928	2.6324	2.6324		0.9736
H8	3.1825	1.8644	2.2589	3.9871	3.5098	3.5098	0.9736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.130	C1	C2	O7	111.491
C2	C1	H4	109.669	C2	C1	H5	109.861
C2	C1	H6	109.861	C2	O7	H8	105.374
O3	C2	O7	122.379	H4	C1	H5	110.138
H4	C1	H6	110.138	H5	C1	H6	107.141

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

using model chemistry: B3PW91/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	-0.063
2	C	0.115
3	O	-0.252
4	H	0.070
5	H	0.078
6	H	0.078
7	O	-0.187
8	H	0.161

	x	y	z	Total
	-0.429	-1.553	0.000	1.611
CHELPG
AIM
ESP

<r²>	70.635
(<r²>)^1/2	8.404

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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