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	hartrees
Energy at 0K	-229.050928
Energy at 298.15K
HF Energy	-229.050928
Nuclear repulsion energy	120.546861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3658	3658	41.36	112.37	0.20	0.34
2	A'	3118	3118	6.31	48.06	0.68	0.81
3	A'	3005	3005	2.93	170.12	0.01	0.02
4	A'	1762	1762	316.90	13.51	0.18	0.31
5	A'	1444	1444	16.61	6.74	0.57	0.73
6	A'	1372	1372	36.33	0.29	0.55	0.71
7	A'	1302	1302	25.15	5.32	0.66	0.80
8	A'	1165	1165	200.46	2.14	0.73	0.85
9	A'	970	970	88.34	1.47	0.38	0.55
10	A'	832	832	5.51	13.59	0.06	0.11
11	A'	570	570	31.34	1.74	0.74	0.85
12	A'	418	418	4.46	0.44	0.75	0.86
13	A"	3066	3066	5.17	57.43	0.75	0.86
14	A"	1449	1449	8.09	3.96	0.75	0.86
15	A"	1041	1041	5.43	0.04	0.75	0.86
16	A"	653	653	82.45	0.53	0.75	0.86
17	A"	535	535	22.44	1.30	0.75	0.86
18	A"	59	59	0.20	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.081	-0.892	0.000
C2	0.000	0.157	0.000
O3	0.167	1.356	0.000
H4	2.058	-0.412	0.000
H5	0.977	-1.533	0.881
H6	0.977	-1.533	-0.881
O7	-1.244	-0.411	0.000
H8	-1.878	0.326	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5069	2.4275	1.0889	1.0942	1.0942	2.3743	3.2002
C2	1.5069		1.2103	2.1356	2.1420	2.1420	1.3677	1.8858
O3	2.4275	1.2103		2.5896	3.1275	3.1275	2.2611	2.2897
H4	1.0889	2.1356	2.5896		1.7893	1.7893	3.3022	4.0051
H5	1.0942	2.1420	3.1275	1.7893		1.7617	2.6396	3.5191
H6	1.0942	2.1420	3.1275	1.7893	1.7617		2.6396	3.5191
O7	2.3743	1.3677	2.2611	3.3022	2.6396	2.6396		0.9723
H8	3.2002	1.8858	2.2897	4.0051	3.5191	3.5191	0.9723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.253	C1	C2	O7	111.280
C2	C1	H4	109.669	C2	C1	H5	109.863
C2	C1	H6	109.863	C2	O7	H8	106.164
O3	C2	O7	122.467	H4	C1	H5	110.096
H4	C1	H6	110.096	H5	C1	H6	107.221

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

using model chemistry: B97D3/daug-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	-0.270
2	C	1.376
3	O	-1.091
4	H	0.240
5	H	0.166
6	H	0.166
7	O	-0.792
8	H	0.203

	x	y	z	Total
	-0.236	-1.714	0.000	1.730
CHELPG
AIM
ESP

	x	y	z
x	5.966	-0.196	0.000
y	-0.196	5.983	0.000
z	0.000	0.000	4.103

<r²>	71.599
(<r²>)^1/2	8.462

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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