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	hartrees
Energy at 0K	-229.107657
Energy at 298.15K
HF Energy	-229.107657
Nuclear repulsion energy	121.625434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3657	65.13
2	A'	3199	3060	4.14
3	A'	3082	2948	1.47
4	A'	1854	1773	364.18
5	A'	1472	1408	14.44
6	A'	1419	1357	79.11
7	A'	1352	1293	30.57
8	A'	1227	1174	212.85
9	A'	1015	971	59.46
10	A'	876	838	3.37
11	A'	594	569	39.68
12	A'	431	412	4.54
13	A"	3152	3015	3.14
14	A"	1476	1412	9.16
15	A"	1064	1018	8.47
16	A"	666	637	91.70
17	A"	542	518	24.39
18	A"	130i	125i	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.994	-0.979	0.000
C2	0.000	0.141	0.000
O3	0.287	1.313	0.000
H4	1.983	-0.538	0.000
H5	0.861	-1.607	0.881
H6	0.861	-1.607	-0.881
O7	-1.271	-0.282	0.000
H8	-1.799	0.523	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.4973	2.3987	1.0826	1.0901	1.0901	2.3699	3.1712
C2	1.4973		1.2071	2.0961	2.1382	2.1382	1.3394	1.8391
O3	2.3987	1.2071		2.5108	3.1037	3.1037	2.2298	2.2308
H4	1.0826	2.0961	2.5108		1.7825	1.7825	3.2641	3.9281
H5	1.0901	2.1382	3.1037	1.7825		1.7618	2.6602	3.5196
H6	1.0901	2.1382	3.1037	1.7825	1.7618		2.6602	3.5196
O7	2.3699	1.3394	2.2298	3.2641	2.6602	2.6602		0.9626
H8	3.1712	1.8391	2.2308	3.9281	3.5196	3.5196	0.9626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.637	C1	C2	O7	113.208
C2	C1	H4	107.591	C2	C1	H5	110.473
C2	C1	H6	110.473	C2	O7	H8	104.870
O3	C2	O7	122.156	H4	C1	H5	110.250
H4	C1	H6	110.250	H5	C1	H6	107.818

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.523
2	C	0.524
3	O	-0.651
4	H	0.265
5	H	0.265
6	H	0.265
7	O	-0.324
8	H	0.179

	x	y	z	Total
	-0.333	-1.781	0.000	1.812
CHELPG
AIM
ESP

	x	y	z
x	5.481	-0.133	0.000
y	-0.133	5.661	0.000
z	0.000	0.000	3.929

<r²>	70.525
(<r²>)^1/2	8.398

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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