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	hartrees
Energy at 0K	-228.841982
Energy at 298.15K	-228.846694
Nuclear repulsion energy	120.050788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3555	32.35
2	A'	3124	3106	2.87
3	A'	2994	2977	1.82
4	A'	1791	1781	261.23
5	A'	1391	1383	14.13
6	A'	1351	1343	76.80
7	A'	1286	1278	5.80
8	A'	1169	1162	193.88
9	A'	946	940	46.70
10	A'	848	843	3.31
11	A'	563	560	38.33
12	A'	404	402	3.64
13	A"	3070	3053	2.63
14	A"	1395	1387	9.37
15	A"	1009	1004	7.73
16	A"	675	671	84.13
17	A"	530	526	15.69
18	A"	61	60	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.070	-0.909	0.000
C2	0.000	0.156	0.000
O3	0.181	1.362	0.000
H4	2.065	-0.433	0.000
H5	0.959	-1.559	0.891
H6	0.959	-1.559	-0.891
O7	-1.249	-0.400	0.000
H8	-1.858	0.374	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5095	2.4382	1.1028	1.1081	1.1081	2.3747	3.1971
C2	1.5095		1.2194	2.1475	2.1568	2.1568	1.3676	1.8709
O3	2.4382	1.2194		2.6021	3.1506	3.1506	2.2696	2.2655
H4	1.1028	2.1475	2.6021		1.8122	1.8122	3.3148	4.0055
H5	1.1081	2.1568	3.1506	1.8122		1.7810	2.6478	3.5305
H6	1.1081	2.1568	3.1506	1.8122	1.7810		2.6478	3.5305
O7	2.3747	1.3676	2.2696	3.3148	2.6478	2.6478		0.9853
H8	3.1971	1.8709	2.2655	4.0055	3.5305	3.5305	0.9853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.305	C1	C2	O7	111.158
C2	C1	H4	109.609	C2	C1	H5	110.019
C2	C1	H6	110.019	C2	O7	H8	104.155
O3	C2	O7	122.537	H4	C1	H5	110.102
H4	C1	H6	110.102	H5	C1	H6	106.956

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.035
2	C	0.063
3	O	-0.215
4	H	0.057
5	H	0.068
6	H	0.068
7	O	-0.153
8	H	0.148

	x	y	z	Total
	-0.412	-1.471	0.000	1.527
CHELPG
AIM
ESP

	x	y	z
x	4.926	-0.257	0.000
y	-0.257	4.828	0.000
z	0.000	0.000	2.950

<r²>	71.578
(<r²>)^1/2	8.460

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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