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	hartrees
Energy at 0K	-229.181173
Energy at 298.15K	-229.186005
Nuclear repulsion energy	121.205668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3618	55.46
2	A'	3161	3055	5.12
3	A'	3053	2951	1.84
4	A'	1825	1764	313.72
5	A'	1473	1424	15.50
6	A'	1409	1362	52.67
7	A'	1342	1297	27.47
8	A'	1205	1165	210.86
9	A'	999	966	72.40
10	A'	860	831	3.44
11	A'	585	566	38.47
12	A'	423	409	4.25
13	A"	3109	3005	4.50
14	A"	1479	1429	8.43
15	A"	1070	1035	7.58
16	A"	671	649	91.02
17	A"	548	529	24.83
18	A"	77	75	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.064	-0.905	0.000
C2	0.000	0.156	0.000
O3	0.185	1.345	0.000
H4	2.044	-0.438	0.000
H5	0.953	-1.542	0.878
H6	0.953	-1.542	-0.878
O7	-1.243	-0.386	0.000
H8	-1.869	0.352	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5025	2.4154	1.0850	1.0901	1.0901	2.3644	3.1913
C2	1.5025		1.2030	2.1281	2.1353	2.1353	1.3559	1.8793
O3	2.4154	1.2030		2.5756	3.1129	3.1129	2.2437	2.2808
H4	1.0850	2.1281	2.5756		1.7827	1.7827	3.2867	3.9916
H5	1.0901	2.1353	3.1129	1.7827		1.7558	2.6315	3.5099
H6	1.0901	2.1353	3.1129	1.7827	1.7558		2.6315	3.5099
O7	2.3644	1.3559	2.2437	3.2867	2.6315	2.6315		0.9686
H8	3.1913	1.8793	2.2808	3.9916	3.5099	3.5099	0.9686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.080	C1	C2	O7	111.514
C2	C1	H4	109.608	C2	C1	H5	109.869
C2	C1	H6	109.869	C2	O7	H8	106.706
O3	C2	O7	122.406	H4	C1	H5	110.091
H4	C1	H6	110.091	H5	C1	H6	107.284

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

using model chemistry: B3LYP/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	ESP
1	C	-0.287	-0.385
2	C	0.289	0.724
3	O	-0.302	-0.540
4	H	0.120	0.114
5	H	0.115	0.129
6	H	0.115	0.129
7	O	-0.265	-0.569
8	H	0.214	0.397

	x	y	z	Total
	-0.343	-1.664	0.000	1.699
CHELPG
AIM
ESP	-0.315	-1.702	0.000	1.731

	x	y	z
x	5.107	-0.184	0.000
y	-0.184	5.162	0.000
z	0.000	0.000	3.428

<r²>	70.922
(<r²>)^1/2	8.422

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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