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	hartrees
Energy at 0K	-229.178651
Energy at 298.15K	-229.183462
HF Energy	-229.178651
Nuclear repulsion energy	121.066220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3739	3610	56.45
2	A'	3166	3057	4.84
3	A'	3057	2951	1.58
4	A'	1821	1758	336.31
5	A'	1476	1425	15.92
6	A'	1413	1364	51.17
7	A'	1339	1292	36.40
8	A'	1204	1162	217.44
9	A'	1000	966	79.49
10	A'	857	828	4.15
11	A'	588	567	37.38
12	A'	428	413	4.72
13	A"	3116	3008	4.28
14	A"	1480	1429	10.88
15	A"	1072	1035	7.76
16	A"	665	642	105.23
17	A"	546	528	28.40
18	A"	68	65	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.070	-0.900	0.000
C2	0.000	0.156	0.000
O3	0.178	1.347	0.000
H4	2.048	-0.427	0.000
H5	0.963	-1.538	0.879
H6	0.963	-1.538	-0.879
O7	-1.242	-0.393	0.000
H8	-1.878	0.339	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5031	2.4173	1.0863	1.0912	1.0912	2.3669	3.1981
C2	1.5031		1.2042	2.1290	2.1372	2.1372	1.3581	1.8874
O3	2.4173	1.2042		2.5772	3.1158	3.1158	2.2460	2.2900
H4	1.0863	2.1290	2.5772		1.7839	1.7839	3.2901	4.0002
H5	1.0912	2.1372	3.1158	1.7839		1.7587	2.6356	3.5170
H6	1.0912	2.1372	3.1158	1.7839	1.7587		2.6356	3.5170
O7	2.3669	1.3581	2.2460	3.2901	2.6356	2.6356		0.9701
H8	3.1981	1.8874	2.2900	4.0002	3.5170	3.5170	0.9701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.123	C1	C2	O7	111.532
C2	C1	H4	109.561	C2	C1	H5	109.921
C2	C1	H6	109.921	C2	O7	H8	107.136
O3	C2	O7	122.346	H4	C1	H5	110.015
H4	C1	H6	110.015	H5	C1	H6	107.382

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

using model chemistry: B3LYP/TZVP

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	-0.370
2	C	0.246
3	O	-0.316
4	H	0.151
5	H	0.143
6	H	0.143
7	O	-0.288
8	H	0.289

	x	y	z	Total
	-0.312	-1.681	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	4.951	-0.065	0.000
y	-0.065	5.231	0.000
z	0.000	0.000	3.392

<r²>	71.229
(<r²>)^1/2	8.440

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

using model chemistry: B3LYP/TZVP

States and conformations

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