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	hartrees
Energy at 0K	-229.080495
Energy at 298.15K
HF Energy	-229.080495
Nuclear repulsion energy	121.716665

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'	3832	3832	84.76	83.94	0.22	0.36
2	A'	3196	3196	2.33	41.42	0.70	0.82
3	A'	3082	3082	0.44	139.83	0.01	0.02
4	A'	1882	1882	370.35	10.16	0.29	0.45
5	A'	1477	1477	14.94	5.88	0.64	0.78
6	A'	1423	1423	84.69	0.46	0.34	0.51
7	A'	1352	1352	34.55	2.86	0.64	0.78
8	A'	1230	1230	217.97	1.47	0.72	0.84
9	A'	1010	1010	51.86	0.57	0.59	0.74
10	A'	884	884	3.03	12.39	0.06	0.12
11	A'	599	599	42.01	1.77	0.75	0.86
12	A'	428	428	4.45	0.31	0.74	0.85
13	A"	3149	3149	1.42	47.15	0.75	0.86
14	A"	1484	1484	8.86	3.80	0.75	0.86
15	A"	1073	1073	9.31	0.07	0.75	0.86
16	A"	667	667	93.41	0.37	0.75	0.86
17	A"	547	547	29.75	1.26	0.75	0.86
18	A"	81	81	0.14	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.055	-0.912	0.000
C2	0.000	0.155	0.000
O3	0.194	1.336	0.000
H4	2.036	-0.451	0.000
H5	0.932	-1.544	0.878
H6	0.932	-1.544	-0.878
O7	-1.239	-0.372	0.000
H8	-1.864	0.365	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5001	2.4069	1.0842	1.0890	1.0890	2.3567	3.1853
C2	1.5001		1.1969	2.1245	2.1270	2.1270	1.3466	1.8753
O3	2.4069	1.1969		2.5668	3.0996	3.0996	2.2294	2.2750
H4	1.0842	2.1245	2.5668		1.7847	1.7847	3.2765	3.9843
H5	1.0890	2.1270	3.0996	1.7847		1.7570	2.6187	3.4967
H6	1.0890	2.1270	3.0996	1.7847	1.7570		2.6187	3.4967
O7	2.3567	1.3466	2.2294	3.2765	2.6187	2.6187		0.9657
H8	3.1853	1.8753	2.2750	3.9843	3.4967	3.4967	0.9657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.002	C1	C2	O7	111.653
C2	C1	H4	109.541	C2	C1	H5	109.453
C2	C1	H6	109.453	C2	O7	H8	107.245
O3	C2	O7	122.345	H4	C1	H5	110.411
H4	C1	H6	110.411	H5	C1	H6	107.540

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

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-0.579
2	C	1.010
3	O	-0.788
4	H	0.212
5	H	0.216
6	H	0.216
7	O	-0.555
8	H	0.268

	x	y	z	Total
	-0.287	-1.749	0.000	1.772
CHELPG
AIM
ESP

	x	y	z
x	5.265	-0.135	0.000
y	-0.135	5.460	0.000
z	0.000	0.000	3.745

<r²>	70.547
(<r²>)^1/2	8.399

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

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

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