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	hartrees
Energy at 0K	-229.011240
Energy at 298.15K	-229.016081
HF Energy	-228.749343
Nuclear repulsion energy	121.233485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3609	62.22
2	A'	3192	3062	4.39
3	A'	3078	2953	1.81
4	A'	1821	1747	289.10
5	A'	1486	1426	15.28
6	A'	1421	1363	56.33
7	A'	1350	1295	29.78
8	A'	1211	1162	203.14
9	A'	1007	966	70.75
10	A'	867	832	3.40
11	A'	585	561	39.50
12	A'	423	406	3.93
13	A"	3144	3017	3.88
14	A"	1493	1432	8.37
15	A"	1077	1033	6.69
16	A"	672	645	92.27
17	A"	550	528	24.11
18	A"	78	75	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.995	-0.979	0.000
C2	0.000	0.143	0.000
O3	0.291	1.320	0.000
H4	1.981	-0.536	0.000
H5	0.865	-1.608	0.879
H6	0.865	-1.608	-0.879
O7	-1.275	-0.289	0.000
H8	-1.801	0.522	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.4993	2.4049	1.0812	1.0892	1.0892	2.3730	3.1732
C2	1.4993		1.2131	2.0941	2.1417	2.1417	1.3464	1.8405
O3	2.4049	1.2131		2.5107	3.1113	3.1113	2.2454	2.2390
H4	1.0812	2.0941	2.5107		1.7804	1.7804	3.2659	3.9272
H5	1.0892	2.1417	3.1113	1.7804		1.7589	2.6636	3.5236
H6	1.0892	2.1417	3.1113	1.7804	1.7589		2.6636	3.5236
O7	2.3730	1.3464	2.2454	3.2659	2.6636	2.6636		0.9659
H8	3.1732	1.8405	2.2390	3.9272	3.5236	3.5236	0.9659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.568	C1	C2	O7	112.885
C2	C1	H4	107.374	C2	C1	H5	110.664
C2	C1	H6	110.664	C2	O7	H8	104.281
O3	C2	O7	122.547	H4	C1	H5	110.231
H4	C1	H6	110.231	H5	C1	H6	107.695

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.318
2	C	0.275
3	O	-0.293
4	H	0.130
5	H	0.125
6	H	0.125
7	O	-0.266
8	H	0.222

	x	y	z	Total
	-0.325	-1.618	0.000	1.650
CHELPG
AIM
ESP

	x	y	z
x	5.041	-0.148	0.000
y	-0.148	5.137	0.000
z	0.000	0.000	3.400

<r²>	70.881
(<r²>)^1/2	8.419

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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