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	hartrees
Energy at 0K	-229.089509
Energy at 298.15K	-229.094340
HF Energy	-229.089509
Nuclear repulsion energy	121.838557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3638	66.65
2	A'	3200	3067	3.58
3	A'	3082	2954	1.07
4	A'	1852	1775	353.30
5	A'	1469	1408	15.54
6	A'	1414	1355	83.39
7	A'	1344	1288	31.60
8	A'	1216	1165	206.24
9	A'	1002	960	56.41
10	A'	879	843	3.12
11	A'	587	563	41.15
12	A'	419	402	4.49
13	A"	3149	3018	2.60
14	A"	1475	1414	8.85
15	A"	1066	1022	8.07
16	A"	670	643	90.12
17	A"	548	525	24.98
18	A"	75	72	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.991	-0.976	0.000
C2	0.000	0.139	0.000
O3	0.290	1.309	0.000
H4	1.976	-0.532	0.000
H5	0.860	-1.604	0.879
H6	0.860	-1.604	-0.879
O7	-1.271	-0.280	0.000
H8	-1.795	0.528	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.4918	2.3905	1.0804	1.0883	1.0883	2.3672	3.1665
C2	1.4918		1.2060	2.0867	2.1331	2.1331	1.3385	1.8369
O3	2.3905	1.2060		2.4963	3.0960	3.0960	2.2279	2.2267
H4	1.0804	2.0867	2.4963		1.7798	1.7798	3.2571	3.9173
H5	1.0883	2.1331	3.0960	1.7798		1.7583	2.6588	3.5171
H6	1.0883	2.1331	3.0960	1.7798	1.7583		2.6588	3.5171
O7	2.3672	1.3385	2.2279	3.2571	2.6588	2.6588		0.9631
H8	3.1665	1.8369	2.2267	3.9173	3.5171	3.5171	0.9631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.437	C1	C2	O7	113.413
C2	C1	H4	107.356	C2	C1	H5	110.561
C2	C1	H6	110.561	C2	O7	H8	104.719
O3	C2	O7	122.149	H4	C1	H5	110.305
H4	C1	H6	110.305	H5	C1	H6	107.770

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

using model chemistry: B1B95/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	-0.705
2	C	0.419
3	O	-0.582
4	H	0.335
5	H	0.318
6	H	0.318
7	O	-0.309
8	H	0.206

	x	y	z	Total
	-0.293	-1.760	0.000	1.784
CHELPG
AIM
ESP

	x	y	z
x	5.501	-0.158	0.000
y	-0.158	5.646	0.000
z	0.000	0.000	3.886

<r²>	70.306
(<r²>)^1/2	8.385

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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