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	hartrees
Energy at 0K	-229.103530
Energy at 298.15K
HF Energy	-229.103530
Nuclear repulsion energy	121.651083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3660	62.56
2	A'	3200	3059	4.35
3	A'	3082	2947	1.63
4	A'	1866	1784	338.00
5	A'	1473	1408	13.62
6	A'	1422	1359	86.29
7	A'	1356	1296	23.68
8	A'	1230	1176	212.06
9	A'	1014	970	56.33
10	A'	877	838	3.46
11	A'	595	569	41.27
12	A'	430	411	4.31
13	A"	3153	3015	3.68
14	A"	1477	1412	9.00
15	A"	1065	1018	9.21
16	A"	673	644	95.04
17	A"	543	519	23.47
18	A"	125i	120i	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.990	-0.982	0.000
C2	0.000	0.142	0.000
O3	0.292	1.312	0.000
H4	1.980	-0.543	0.000
H5	0.855	-1.610	0.881
H6	0.855	-1.610	-0.881
O7	-1.272	-0.278	0.000
H8	-1.793	0.531	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.4974	2.3980	1.0826	1.0902	1.0902	2.3685	3.1673
C2	1.4974		1.2065	2.0950	2.1389	2.1389	1.3390	1.8345
O3	2.3980	1.2065		2.5086	3.1036	3.1036	2.2300	2.2261
H4	1.0826	2.0950	2.5086		1.7826	1.7826	3.2622	3.9225
H5	1.0902	2.1389	3.1036	1.7826		1.7619	2.6595	3.5172
H6	1.0902	2.1389	3.1036	1.7826	1.7619		2.6595	3.5172
O7	2.3685	1.3390	2.2300	3.2622	2.6595	2.6595		0.9623
H8	3.1673	1.8345	2.2261	3.9225	3.5172	3.5172	0.9623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.617	C1	C2	O7	113.126
C2	C1	H4	107.499	C2	C1	H5	110.516
C2	C1	H6	110.516	C2	O7	H8	104.527
O3	C2	O7	122.257	H4	C1	H5	110.256
H4	C1	H6	110.256	H5	C1	H6	107.813

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

using model chemistry: wB97X-D/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	-0.235
2	C	0.280
3	O	-0.311
4	H	0.106
5	H	0.100
6	H	0.100
7	O	-0.249
8	H	0.209

	x	y	z	Total
	-0.396	-1.695	0.000	1.740
CHELPG
AIM
ESP

	x	y	z
x	4.947	-0.142	0.000
y	-0.142	5.118	0.000
z	0.000	0.000	3.412

<r²>	70.349
(<r²>)^1/2	8.387

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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