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	hartrees
Energy at 0K	-229.093286
Energy at 298.15K	-229.098136
Nuclear repulsion energy	121.634704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3656	60.21
2	A'	3200	3062	4.78
3	A'	3080	2947	1.41
4	A'	1874	1793	330.11
5	A'	1473	1409	15.29
6	A'	1421	1360	96.01
7	A'	1353	1294	16.28
8	A'	1231	1177	222.83
9	A'	1005	961	52.11
10	A'	883	845	3.45
11	A'	595	569	44.62
12	A'	424	406	4.02
13	A"	3151	3015	4.28
14	A"	1477	1413	11.26
15	A"	1069	1023	10.23
16	A"	685	656	103.63
17	A"	550	526	24.11
18	A"	76	72	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.052	-0.912	0.000
C2	0.000	0.155	0.000
O3	0.193	1.339	0.000
H4	2.036	-0.452	0.000
H5	0.934	-1.547	0.879
H6	0.934	-1.547	-0.879
O7	-1.239	-0.375	0.000
H8	-1.851	0.371	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.4982	2.4091	1.0863	1.0911	1.0911	2.3533	3.1741
C2	1.4982		1.2000	2.1246	2.1310	2.1310	1.3476	1.8638
O3	2.4091	1.2000		2.5696	3.1066	3.1066	2.2339	2.2623
H4	1.0863	2.1246	2.5696		1.7855	1.7855	3.2762	3.9735
H5	1.0911	2.1310	3.1066	1.7855		1.7582	2.6207	3.4940
H6	1.0911	2.1310	3.1066	1.7855	1.7582		2.6207	3.4940
O7	2.3533	1.3476	2.2339	3.2762	2.6207	2.6207		0.9649
H8	3.1741	1.8638	2.2623	3.9735	3.4940	3.4940	0.9649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.113	C1	C2	O7	111.461
C2	C1	H4	109.555	C2	C1	H5	109.777
C2	C1	H6	109.777	C2	O7	H8	106.225
O3	C2	O7	122.426	H4	C1	H5	110.176
H4	C1	H6	110.176	H5	C1	H6	107.351

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

using model chemistry: mPW1PW91/6-311G**

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	-0.344
2	C	0.306
3	O	-0.350
4	H	0.155
5	H	0.152
6	H	0.152
7	O	-0.327
8	H	0.256

	x	y	z	Total
	-0.402	-1.590	0.000	1.640
CHELPG
AIM
ESP

	x	y	z
x	4.614	-0.148	0.000
y	-0.148	4.762	0.000
z	0.000	0.000	3.005

<r²>	70.325
(<r²>)^1/2	8.386

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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