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	hartrees
Energy at 0K	-229.016061
Energy at 298.15K	-229.020858
Nuclear repulsion energy	121.006540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3788	3637	63.39
2	A'	3201	3073	3.22
3	A'	3076	2953	1.51
4	A'	1842	1768	360.68
5	A'	1470	1411	16.17
6	A'	1414	1358	86.92
7	A'	1342	1288	44.55
8	A'	1213	1164	206.69
9	A'	1001	961	54.17
10	A'	875	840	3.17
11	A'	583	560	41.69
12	A'	422	405	4.87
13	A"	3150	3025	2.53
14	A"	1477	1418	11.85
15	A"	1062	1020	8.55
16	A"	674	647	107.56
17	A"	548	526	26.42
18	A"	66	64	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.061	-0.911	0.000
C2	0.000	0.152	0.000
O3	0.189	1.348	0.000
H4	2.045	-0.444	0.000
H5	0.948	-1.549	0.881
H6	0.948	-1.549	-0.881
O7	-1.244	-0.381	0.000
H8	-1.867	0.362	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5012	2.4207	1.0891	1.0940	1.0940	2.3646	3.1927
C2	1.5012		1.2111	2.1297	2.1372	2.1372	1.3535	1.8793
O3	2.4207	1.2111		2.5793	3.1215	3.1215	2.2463	2.2809
H4	1.0891	2.1297	2.5793		1.7890	1.7890	3.2893	3.9943
H5	1.0940	2.1372	3.1215	1.7890		1.7624	2.6352	3.5151
H6	1.0940	2.1372	3.1215	1.7890	1.7624		2.6352	3.5151
O7	2.3646	1.3535	2.2463	3.2893	2.6352	2.6352		0.9704
H8	3.1927	1.8793	2.2809	3.9943	3.5151	3.5151	0.9704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.048	C1	C2	O7	111.751
C2	C1	H4	109.581	C2	C1	H5	109.890
C2	C1	H6	109.890	C2	O7	H8	106.770
O3	C2	O7	122.201	H4	C1	H5	110.066
H4	C1	H6	110.066	H5	C1	H6	107.320

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

using model chemistry: B3PW91/6-31+G**

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	-0.487
2	C	0.393
3	O	-0.449
4	H	0.200
5	H	0.199
6	H	0.199
7	O	-0.423
8	H	0.368

	x	y	z	Total
	-0.321	-1.763	0.000	1.792
CHELPG
AIM
ESP

<r²>	71.143
(<r²>)^1/2	8.435

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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