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	hartrees
Energy at 0K	-228.942817
Energy at 298.15K	-228.947666
HF Energy	-228.942817
Nuclear repulsion energy	121.677834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3645	61.51
2	A'	3191	3067	3.57
3	A'	3072	2953	1.08
4	A'	1858	1786	324.66
5	A'	1465	1408	15.49
6	A'	1415	1360	90.40
7	A'	1348	1295	18.13
8	A'	1220	1173	209.68
9	A'	1001	962	52.48
10	A'	881	846	3.24
11	A'	591	568	41.38
12	A'	424	407	4.36
13	A"	3140	3018	2.86
14	A"	1470	1413	9.38
15	A"	1066	1025	9.06
16	A"	678	652	91.06
17	A"	551	529	24.60
18	A"	78	75	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.051	-0.911	0.000
C2	0.000	0.154	0.000
O3	0.196	1.338	0.000
H4	2.035	-0.452	0.000
H5	0.933	-1.547	0.878
H6	0.933	-1.547	-0.878
O7	-1.240	-0.374	0.000
H8	-1.853	0.373	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.4957	2.4059	1.0855	1.0907	1.0907	2.3527	3.1746
C2	1.4957		1.2005	2.1229	2.1290	2.1290	1.3471	1.8656
O3	2.4059	1.2005		2.5663	3.1044	3.1044	2.2337	2.2643
H4	1.0855	2.1229	2.5663		1.7845	1.7845	3.2753	3.9739
H5	1.0907	2.1290	3.1044	1.7845		1.7560	2.6204	3.4949
H6	1.0907	2.1290	3.1044	1.7845	1.7560		2.6204	3.4949
O7	2.3527	1.3471	2.2337	3.2753	2.6204	2.6204		0.9659
H8	3.1746	1.8656	2.2643	3.9739	3.4949	3.4949	0.9659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.988	C1	C2	O7	111.597
C2	C1	H4	109.629	C2	C1	H5	109.811
C2	C1	H6	109.811	C2	O7	H8	106.358
O3	C2	O7	122.414	H4	C1	H5	110.169
H4	C1	H6	110.169	H5	C1	H6	107.219

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

using model chemistry: HSEh1PBE/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	-0.285
2	C	0.274
3	O	-0.303
4	H	0.121
5	H	0.116
6	H	0.116
7	O	-0.252
8	H	0.215

	x	y	z	Total
	-0.386	-1.677	0.000	1.721
CHELPG
AIM
ESP

	x	y	z
x	5.015	-0.177	0.000
y	-0.177	5.125	0.000
z	0.000	0.000	3.409

<r²>	70.328
(<r²>)^1/2	8.386

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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