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	hartrees
Energy at 0K	-229.034807
Energy at 298.15K	-229.039633
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3643	66.69
2	A'	3216	3081	3.69
3	A'	3087	2957	1.14
4	A'	1851	1773	346.96
5	A'	1442	1382	14.97
6	A'	1405	1346	96.80
7	A'	1332	1276	14.00
8	A'	1222	1170	214.04
9	A'	992	950	47.83
10	A'	883	845	2.70
11	A'	584	560	42.29
12	A'	417	399	4.55
13	A"	3165	3032	2.64
14	A"	1449	1388	8.63
15	A"	1051	1007	7.88
16	A"	673	645	96.45
17	A"	554	530	18.84
18	A"	74	71	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.066	-0.897	0.000
C2	0.000	0.151	0.000
O3	0.176	1.344	0.000
H4	2.045	-0.418	0.000
H5	0.955	-1.535	0.882
H6	0.955	-1.535	-0.882
O7	-1.237	-0.392	0.000
H8	-1.860	0.347	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.4949	2.4110	1.0897	1.0947	1.0947	2.3577	3.1792
C2	1.4949		1.2055	2.1230	2.1293	2.1293	1.3513	1.8700
O3	2.4110	1.2055		2.5691	3.1103	3.1103	2.2385	2.2662
H4	1.0897	2.1230	2.5691		1.7927	1.7927	3.2823	3.9791
H5	1.0947	2.1293	3.1103	1.7927		1.7650	2.6248	3.4991
H6	1.0947	2.1293	3.1103	1.7927	1.7650		2.6248	3.4991
O7	2.3577	1.3513	2.2385	3.2823	2.6248	2.6248		0.9669
H8	3.1792	1.8700	2.2662	3.9791	3.4991	3.4991	0.9669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.131	C1	C2	O7	111.766
C2	C1	H4	109.450	C2	C1	H5	109.657
C2	C1	H6	109.657	C2	O7	H8	106.361
O3	C2	O7	122.103	H4	C1	H5	110.306
H4	C1	H6	110.306	H5	C1	H6	107.440

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

using model chemistry: B1B95/aug-cc-pVDZ

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
1	C	0.501
2	C	0.564
3	O	-0.518
4	H	-0.122
5	H	-0.070
6	H	-0.070
7	O	-0.422
8	H	0.136

	x	y	z	Total
	-0.251	-1.779	0.000	1.797
CHELPG
AIM
ESP

	x	y	z
x	5.496	-0.158	0.000
y	-0.158	5.675	0.000
z	0.000	0.000	3.871

<r²>	70.725
(<r²>)^1/2	8.410

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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