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	hartrees
Energy at 0K	-227.812190
Energy at 298.15K	-227.817011
Nuclear repulsion energy	119.534186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3349	9.94
2	A'	3186	3075	4.97
3	A'	3079	2971	0.76
4	A'	1797	1734	189.16
5	A'	1531	1478	21.15
6	A'	1446	1395	39.55
7	A'	1374	1326	27.37
8	A'	1177	1136	175.09
9	A'	997	962	108.09
10	A'	837	808	1.92
11	A'	563	543	42.54
12	A'	405	391	3.85
13	A"	3134	3024	3.46
14	A"	1543	1489	11.31
15	A"	1106	1067	11.08
16	A"	674	651	125.47
17	A"	553	533	29.94
18	A"	91	88	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.144	-0.816	0.000
C2	0.000	0.168	0.000
O3	0.057	1.390	0.000
H4	2.090	-0.276	0.000
H5	1.074	-1.459	0.883
H6	1.074	-1.459	-0.883
O7	-1.202	-0.522	0.000
H8	-1.942	0.147	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5091	2.4595	1.0892	1.0943	1.0943	2.3647	3.2334
C2	1.5091		1.2235	2.1361	2.1400	2.1400	1.3862	1.9426
O3	2.4595	1.2235		2.6276	3.1511	3.1511	2.2897	2.3545
H4	1.0892	2.1361	2.6276		1.7920	1.7920	3.3011	4.0541
H5	1.0943	2.1400	3.1511	1.7920		1.7660	2.6151	3.5296
H6	1.0943	2.1400	3.1511	1.7920	1.7660		2.6151	3.5296
O7	2.3647	1.3862	2.2897	3.3011	2.6151	2.6151		0.9979
H8	3.2334	1.9426	2.3545	4.0541	3.5296	3.5296	0.9979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.018	C1	C2	O7	109.446
C2	C1	H4	109.528	C2	C1	H5	109.536
C2	C1	H6	109.536	C2	O7	H8	108.026
O3	C2	O7	122.536	H4	C1	H5	110.310
H4	C1	H6	110.310	H5	C1	H6	107.594

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

using model chemistry: B3LYP/3-21G

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	C	-0.627	-0.593
2	C	0.596	0.785
3	O	-0.473	-0.515
4	H	0.226	0.160
5	H	0.235	0.181
6	H	0.235	0.181
7	O	-0.551	-0.622
8	H	0.359	0.423

	x	y	z	Total
	-0.291	-1.363	0.000	1.394
CHELPG
AIM
ESP	-0.284	-1.365	0.000	1.395

	x	y	z
x	4.200	-0.125	0.000
y	-0.125	4.148	0.000
z	0.000	0.000	2.293

<r²>	72.029
(<r²>)^1/2	8.487

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

using model chemistry: B3LYP/3-21G

States and conformations

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