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	hartrees
Energy at 0K	-228.856610
Energy at 298.15K	-228.861450
HF Energy	-228.653631
Nuclear repulsion energy	120.752251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3516	50.83
2	A'	3224	3060	5.25
3	A'	3107	2949	1.79
4	A'	1852	1758	265.51
5	A'	1522	1445	14.01
6	A'	1454	1380	55.62
7	A'	1378	1308	32.08
8	A'	1235	1173	207.27
9	A'	1024	972	62.89
10	A'	876	831	2.38
11	A'	583	554	43.82
12	A'	422	401	4.25
13	A"	3177	3015	4.61
14	A"	1526	1448	8.73
15	A"	1093	1038	8.22
16	A"	693	658	117.09
17	A"	550	522	18.37
18	A"	82	78	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.995	-0.985	0.000
C2	0.000	0.144	0.000
O3	0.291	1.328	0.000
H4	1.985	-0.539	0.000
H5	0.867	-1.618	0.882
H6	0.867	-1.618	-0.882
O7	-1.277	-0.292	0.000
H8	-1.802	0.527	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5047	2.4176	1.0856	1.0936	1.0936	2.3755	3.1791
C2	1.5047		1.2195	2.0993	2.1530	2.1530	1.3498	1.8418
O3	2.4176	1.2195		2.5211	3.1290	3.1290	2.2555	2.2410
H4	1.0856	2.0993	2.5211		1.7866	1.7866	3.2717	3.9339
H5	1.0936	2.1530	3.1290	1.7866		1.7646	2.6711	3.5359
H6	1.0936	2.1530	3.1290	1.7866	1.7646		2.6711	3.5359
O7	2.3755	1.3498	2.2555	3.2717	2.6711	2.6711		0.9728
H8	3.1791	1.8418	2.2410	3.9339	3.5359	3.5359	0.9728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.779	C1	C2	O7	112.536
C2	C1	H4	107.168	C2	C1	H5	110.922
C2	C1	H6	110.922	C2	O7	H8	103.744
O3	C2	O7	122.685	H4	C1	H5	110.139
H4	C1	H6	110.139	H5	C1	H6	107.572

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

using model chemistry: B2PLYP/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	-0.535
2	C	0.559
3	O	-0.447
4	H	0.193
5	H	0.193
6	H	0.193
7	O	-0.576
8	H	0.421

	x	y	z	Total
	-0.378	-1.493	0.000	1.540
CHELPG
AIM
ESP

	x	y	z
x	4.370	-0.070	0.000
y	-0.070	4.552	0.000
z	0.000	0.000	2.749

<r²>	71.068
(<r²>)^1/2	8.430

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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