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	hartrees
Energy at 0K	-229.027930
Energy at 298.15K
HF Energy	-228.749451
Nuclear repulsion energy	121.352842

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'	3766	3598	62.55	89.29	0.26	0.41
2	A'	3193	3050	4.30	47.80	0.70	0.82
3	A'	3083	2946	1.76	136.49	0.01	0.02
4	A'	1823	1742	289.56	6.57	0.37	0.54
5	A'	1489	1423	15.43	8.66	0.68	0.81
6	A'	1424	1361	57.15	0.41	0.25	0.40
7	A'	1352	1292	30.86	3.13	0.54	0.70
8	A'	1213	1158	202.79	2.03	0.65	0.78
9	A'	1008	963	70.02	0.88	0.46	0.63
10	A'	869	831	3.37	11.01	0.08	0.15
11	A'	587	561	39.68	2.67	0.75	0.86
12	A'	425	406	3.94	0.34	0.75	0.86
13	A"	3145	3005	3.77	55.73	0.75	0.86
14	A"	1496	1429	8.45	6.16	0.75	0.86
15	A"	1078	1030	6.81	0.12	0.75	0.86
16	A"	675	645	91.72	0.80	0.75	0.86
17	A"	553	528	24.80	2.77	0.75	0.86
18	A"	82	78	0.30	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.064	-0.900	0.000
C2	0.000	0.155	0.000
O3	0.180	1.346	0.000
H4	2.040	-0.431	0.000
H5	0.953	-1.534	0.877
H6	0.953	-1.534	-0.877
O7	-1.239	-0.393	0.000
H8	-1.862	0.347	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.4984	2.4137	1.0824	1.0872	1.0872	2.3582	3.1806
C2	1.4984		1.2047	2.1221	2.1277	2.1277	1.3544	1.8715
O3	2.4137	1.2047		2.5720	3.1076	3.1076	2.2441	2.2727
H4	1.0824	2.1221	2.5720		1.7791	1.7791	3.2787	3.9781
H5	1.0872	2.1277	3.1076	1.7791		1.7530	2.6218	3.4968
H6	1.0872	2.1277	3.1076	1.7791	1.7530		2.6218	3.4968
O7	2.3582	1.3544	2.2441	3.2787	2.6218	2.6218		0.9672
H8	3.1806	1.8715	2.2727	3.9781	3.4968	3.4968	0.9672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.146	C1	C2	O7	111.412
C2	C1	H4	109.570	C2	C1	H5	109.726
C2	C1	H6	109.726	C2	O7	H8	106.238
O3	C2	O7	122.442	H4	C1	H5	110.169
H4	C1	H6	110.169	H5	C1	H6	107.452

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.318
2	C	0.274
3	O	-0.293
4	H	0.130
5	H	0.125
6	H	0.125
7	O	-0.265
8	H	0.221

	x	y	z	Total
	-0.326	-1.620	0.000	1.652
CHELPG
AIM
ESP

	x	y	z
x	5.029	-0.147	0.000
y	-0.147	5.126	-0.001
z	0.000	-0.001	3.394

<r²>	70.760
(<r²>)^1/2	8.412

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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