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	hartrees
Energy at 0K	-228.822629
Energy at 298.15K	-228.827343
Nuclear repulsion energy	120.000563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3511	26.14
2	A'	3130	3085	4.58
3	A'	3009	2966	1.68
4	A'	1802	1776	253.34
5	A'	1453	1432	14.70
6	A'	1380	1361	61.75
7	A'	1320	1302	15.66
8	A'	1183	1166	198.08
9	A'	969	955	54.17
10	A'	847	835	2.96
11	A'	562	554	38.65
12	A'	407	401	4.59
13	A"	3077	3033	3.83
14	A"	1456	1435	9.95
15	A"	1037	1022	8.70
16	A"	685	675	100.79
17	A"	531	523	15.42
18	A"	62	61	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.071	-0.910	0.000
C2	0.000	0.156	0.000
O3	0.181	1.363	0.000
H4	2.061	-0.435	0.000
H5	0.964	-1.556	0.887
H6	0.964	-1.556	-0.887
O7	-1.250	-0.401	0.000
H8	-1.865	0.369	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5111	2.4408	1.0976	1.1027	1.1027	2.3761	3.2026
C2	1.5111		1.2205	2.1437	2.1558	2.1558	1.3688	1.8774
O3	2.4408	1.2205		2.6009	3.1496	3.1496	2.2721	2.2756
H4	1.0976	2.1437	2.6009		1.8016	1.8016	3.3109	4.0074
H5	1.1027	2.1558	3.1496	1.8016		1.7746	2.6501	3.5351
H6	1.1027	2.1558	3.1496	1.8016	1.7746		2.6501	3.5351
O7	2.3761	1.3688	2.2721	3.3109	2.6501	2.6501		0.9856
H8	3.2026	1.8774	2.2756	4.0074	3.5351	3.5351	0.9856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.320	C1	C2	O7	111.098
C2	C1	H4	109.500	C2	C1	H5	110.157
C2	C1	H6	110.157	C2	O7	H8	104.591
O3	C2	O7	122.582	H4	C1	H5	109.923
H4	C1	H6	109.923	H5	C1	H6	107.153

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

using model chemistry: PBEPBE/6-31G*

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	-0.560
2	C	0.506
3	O	-0.420
4	H	0.198
5	H	0.199
6	H	0.199
7	O	-0.519
8	H	0.398

	x	y	z	Total
	-0.401	-1.473	0.000	1.527
CHELPG
AIM
ESP

	x	y	z
x	4.682	-0.160	0.000
y	-0.160	4.741	0.000
z	0.000	0.000	2.830

<r²>	71.599
(<r²>)^1/2	8.462

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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