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	hartrees
Energy at 0K	-228.822626
Energy at 298.15K	-228.827338
HF Energy	-228.822626
Nuclear repulsion energy	120.001598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3503	26.10
2	A'	3130	3078	4.60
3	A'	3009	2960	1.67
4	A'	1803	1773	253.46
5	A'	1453	1429	14.70
6	A'	1381	1359	61.19
7	A'	1320	1298	16.59
8	A'	1182	1163	197.21
9	A'	969	953	54.76
10	A'	847	833	2.95
11	A'	562	553	38.70
12	A'	407	400	4.63
13	A"	3077	3026	3.83
14	A"	1457	1433	9.94
15	A"	1037	1020	8.69
16	A"	682	671	99.80
17	A"	531	522	16.44
18	A"	61	60	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.072	-0.909	0.000
C2	0.000	0.157	0.000
O3	0.180	1.364	0.000
H4	2.061	-0.433	0.000
H5	0.965	-1.555	0.887
H6	0.965	-1.555	-0.887
O7	-1.250	-0.402	0.000
H8	-1.866	0.367	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5111	2.4409	1.0977	1.1027	1.1027	2.3758	3.2023
C2	1.5111		1.2203	2.1438	2.1558	2.1558	1.3690	1.8775
O3	2.4409	1.2203		2.6012	3.1496	3.1496	2.2723	2.2759
H4	1.0977	2.1438	2.6012		1.8016	1.8016	3.3108	4.0074
H5	1.1027	2.1558	3.1496	1.8016		1.7745	2.6496	3.5346
H6	1.1027	2.1558	3.1496	1.8016	1.7745		2.6496	3.5346
O7	2.3758	1.3690	2.2723	3.3108	2.6496	2.6496		0.9854
H8	3.2023	1.8775	2.2759	4.0074	3.5346	3.5346	0.9854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.338	C1	C2	O7	111.067
C2	C1	H4	109.509	C2	C1	H5	110.157
C2	C1	H6	110.157	C2	O7	H8	104.596
O3	C2	O7	122.595	H4	C1	H5	109.925
H4	C1	H6	109.925	H5	C1	H6	107.142

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

using model chemistry: PBEPBEultrafine/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	-0.419
4	H	0.198
5	H	0.199
6	H	0.199
7	O	-0.519
8	H	0.398

	x	y	z	Total
	-0.400	-1.473	0.000	1.526
CHELPG
AIM
ESP

	x	y	z
x	4.682	-0.159	0.001
y	-0.159	4.741	0.000
z	0.001	0.000	2.829

<r²>	71.598
(<r²>)^1/2	8.462

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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