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	hartrees
Energy at 0K	-228.995279
Energy at 298.15K	-229.000102
Nuclear repulsion energy	121.011226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3720	3559	47.18
2	A'	3204	3065	4.78
3	A'	3082	2949	1.53
4	A'	1873	1792	295.19
5	A'	1495	1430	14.80
6	A'	1434	1372	79.38
7	A'	1367	1308	21.99
8	A'	1233	1179	214.57
9	A'	1010	966	49.52
10	A'	878	840	2.86
11	A'	584	559	43.88
12	A'	420	402	4.64
13	A"	3153	3017	3.93
14	A"	1499	1434	9.99
15	A"	1076	1029	10.66
16	A"	696	666	113.00
17	A"	549	526	19.47
18	A"	77	74	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	1.054	-0.918	0.000
C2	0.000	0.155	0.000
O3	0.196	1.348	0.000
H4	2.042	-0.458	0.000
H5	0.938	-1.556	0.882
H6	0.938	-1.556	-0.882
O7	-1.245	-0.377	0.000
H8	-1.855	0.382	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5036	2.4223	1.0901	1.0948	1.0948	2.3614	3.1865
C2	1.5036		1.2090	2.1318	2.1414	2.1414	1.3535	1.8693
O3	2.4223	1.2090		2.5817	3.1242	3.1242	2.2475	2.2678
H4	1.0901	2.1318	2.5817		1.7896	1.7896	3.2877	3.9869
H5	1.0948	2.1414	3.1242	1.7896		1.7637	2.6333	3.5128
H6	1.0948	2.1414	3.1242	1.7896	1.7637		2.6333	3.5128
O7	2.3614	1.3535	2.2475	3.2877	2.6333	2.6333		0.9741
H8	3.1865	1.8693	2.2678	3.9869	3.5128	3.5128	0.9741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.151	C1	C2	O7	111.372
C2	C1	H4	109.525	C2	C1	H5	109.999
C2	C1	H6	109.999	C2	O7	H8	105.702
O3	C2	O7	122.477	H4	C1	H5	109.990
H4	C1	H6	109.990	H5	C1	H6	107.312

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

using model chemistry: B3PW91/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	O	-0.567	-0.463
2	H	0.422	0.708
3	C	0.565	-0.521
4	C	-0.592	0.133
5	H	0.209	0.151
6	H	0.209	0.151
7	H	0.211	-0.568
8	O	-0.457	0.408

	x	y	z	Total
	-0.424	-1.541	0.000	1.599
CHELPG
AIM
ESP	-0.412	-1.578	0.000	1.631

<r²>	70.683
(<r²>)^1/2	8.407

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

using model chemistry: B3PW91/6-31G*

States and conformations

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