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	hartrees
Energy at 0K	-229.043968
Energy at 298.15K	-229.048686
HF Energy	-229.043968
Nuclear repulsion energy	120.451947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3611	37.22
2	A'	3121	3076	6.86
3	A'	3007	2963	2.76
4	A'	1772	1747	309.82
5	A'	1448	1428	15.86
6	A'	1376	1356	42.59
7	A'	1305	1286	26.08
8	A'	1167	1150	205.06
9	A'	970	956	90.73
10	A'	831	819	5.79
11	A'	572	564	31.71
12	A'	421	414	4.77
13	A"	3070	3026	6.08
14	A"	1452	1431	10.35
15	A"	1043	1028	6.49
16	A"	654	644	97.75
17	A"	533	526	24.91
18	A"	49	49	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.081	-0.893	0.000
C2	0.000	0.158	0.000
O3	0.168	1.357	0.000
H4	2.058	-0.411	0.000
H5	0.979	-1.534	0.882
H6	0.979	-1.534	-0.882
O7	-1.245	-0.412	0.000
H8	-1.882	0.324	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5079	2.4286	1.0902	1.0953	1.0953	2.3751	3.2034
C2	1.5079		1.2106	2.1357	2.1448	2.1448	1.3692	1.8896
O3	2.4286	1.2106		2.5886	3.1298	3.1298	2.2638	2.2955
H4	1.0902	2.1357	2.5886		1.7906	1.7906	3.3034	4.0087
H5	1.0953	2.1448	3.1298	1.7906		1.7646	2.6425	3.5237
H6	1.0953	2.1448	3.1298	1.7906	1.7646		2.6425	3.5237
O7	2.3751	1.3692	2.2638	3.3034	2.6425	2.6425		0.9735
H8	3.2034	1.8896	2.2955	4.0087	3.5237	3.5237	0.9735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.249	C1	C2	O7	111.190
C2	C1	H4	109.527	C2	C1	H5	109.947
C2	C1	H6	109.947	C2	O7	H8	106.295
O3	C2	O7	122.561	H4	C1	H5	110.032
H4	C1	H6	110.032	H5	C1	H6	107.329

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

using model chemistry: B97D3/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	-0.340
2	C	0.196
3	O	-0.290
4	H	0.144
5	H	0.135
6	H	0.135
7	O	-0.263
8	H	0.283

	x	y	z	Total
	-0.302	-1.627	0.000	1.655
CHELPG
AIM
ESP

	x	y	z
x	5.174	-0.093	0.000
y	-0.093	5.388	0.000
z	0.000	0.000	3.448

<r²>	71.642
(<r²>)^1/2	8.464

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

using model chemistry: B97D3/TZVP

States and conformations

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