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	hartrees
Energy at 0K	-229.021606
Energy at 298.15K	-229.026444
Nuclear repulsion energy	121.282861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3561	52.94
2	A'	3225	3058	4.21
3	A'	3101	2941	1.30
4	A'	1893	1795	304.52
5	A'	1503	1425	14.83
6	A'	1446	1372	88.19
7	A'	1377	1306	22.53
8	A'	1244	1180	213.69
9	A'	1017	965	46.02
10	A'	887	841	2.87
11	A'	589	559	45.44
12	A'	422	400	4.58
13	A"	3174	3010	3.39
14	A"	1507	1429	10.20
15	A"	1083	1027	11.13
16	A"	698	662	114.17
17	A"	552	524	20.28
18	A"	77	73	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	1.050	-0.919	0.000
C2	0.000	0.154	0.000
O3	0.199	1.344	0.000
H4	2.038	-0.462	0.000
H5	0.932	-1.556	0.880
H6	0.932	-1.556	-0.880
O7	-1.242	-0.372	0.000
H8	-1.852	0.384	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5010	2.4174	1.0884	1.0931	1.0931	2.3565	3.1810
C2	1.5010		1.2063	2.1288	2.1374	2.1374	1.3493	1.8663
O3	2.4174	1.2063		2.5773	3.1181	3.1181	2.2411	2.2643
H4	1.0884	2.1288	2.5773		1.7871	1.7871	3.2813	3.9807
H5	1.0931	2.1374	3.1181	1.7871		1.7608	2.6279	3.5060
H6	1.0931	2.1374	3.1181	1.7871	1.7608		2.6279	3.5060
O7	2.3565	1.3493	2.2411	3.2813	2.6279	2.6279		0.9716
H8	3.1810	1.8663	2.2643	3.9807	3.5060	3.5060	0.9716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.138	C1	C2	O7	111.418
C2	C1	H4	109.562	C2	C1	H5	109.964
C2	C1	H6	109.964	C2	O7	H8	105.904
O3	C2	O7	122.445	H4	C1	H5	110.013
H4	C1	H6	110.013	H5	C1	H6	107.298

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

using model chemistry: mPW1PW91/6-31G*

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	-0.601
2	C	0.572
3	O	-0.463
4	H	0.214
5	H	0.213
6	H	0.213
7	O	-0.574
8	H	0.425

	x	y	z	Total
	-0.435	-1.556	0.000	1.616
CHELPG
AIM
ESP

<r²>	70.440
(<r²>)^1/2	8.393

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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