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	hartrees
Energy at 0K	-229.081786
Energy at 298.15K	-229.086604
Nuclear repulsion energy	120.734209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3539	40.70
2	A'	3187	3061	6.17
3	A'	3073	2951	2.04
4	A'	1857	1783	286.43
5	A'	1501	1441	13.82
6	A'	1433	1376	55.30
7	A'	1365	1311	25.60
8	A'	1228	1179	214.76
9	A'	1010	970	59.54
10	A'	867	832	2.66
11	A'	582	559	42.37
12	A'	420	403	4.33
13	A"	3135	3011	5.55
14	A"	1505	1445	8.58
15	A"	1080	1037	9.18
16	A"	691	664	111.53
17	A"	546	525	18.13
18	A"	79	76	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.060	-0.917	0.000
C2	0.000	0.156	0.000
O3	0.193	1.351	0.000
H4	2.047	-0.453	0.000
H5	0.947	-1.555	0.882
H6	0.947	-1.555	-0.882
O7	-1.248	-0.382	0.000
H8	-1.863	0.376	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5082	2.4277	1.0901	1.0950	1.0950	2.3690	3.1964
C2	1.5082		1.2103	2.1353	2.1455	2.1455	1.3584	1.8761
O3	2.4277	1.2103		2.5864	3.1292	3.1292	2.2530	2.2755
H4	1.0901	2.1353	2.5864		1.7899	1.7899	3.2950	3.9967
H5	1.0950	2.1455	3.1292	1.7899		1.7644	2.6403	3.5218
H6	1.0950	2.1455	3.1292	1.7899	1.7644		2.6403	3.5218
O7	2.3690	1.3584	2.2530	3.2950	2.6403	2.6403		0.9760
H8	3.1964	1.8761	2.2755	3.9967	3.5218	3.5218	0.9760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.166	C1	C2	O7	111.358
C2	C1	H4	109.476	C2	C1	H5	109.995
C2	C1	H6	109.995	C2	O7	H8	105.801
O3	C2	O7	122.476	H4	C1	H5	110.000
H4	C1	H6	110.000	H5	C1	H6	107.349

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

using model chemistry: B3LYP/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	CHELPG	AIM	ESP
1	O	-0.556	-0.579	-0.018	-0.405
2	H	0.408	0.406	1.613	0.702
3	C	0.556	0.712	-1.215	-0.519
4	C	-0.515	-0.322	0.056	0.116
5	H	0.186	0.111	0.053	0.135
6	H	0.186	0.111	0.053	0.135
7	H	0.186	0.091	-1.121	-0.567
8	O	-0.451	-0.530	0.579	0.403

	x	y	Total
	-0.400	-1.527	1.578
CHELPG	-0.385	-1.562	1.609
AIM	-0.711	1.158	1.359
ESP	-0.386	-1.561	1.608

	x	y	z
x	4.432	-0.118	0.000
y	-0.118	4.570	0.000
z	0.000	0.000	2.769

<r²>	71.035
(<r²>)^1/2	8.428

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

using model chemistry: B3LYP/6-31G*

States and conformations

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