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	hartrees
Energy at 0K	-228.861037
Energy at 298.15K
HF Energy	-228.653664
Nuclear repulsion energy	120.783678

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'	3704	3514	50.85	91.93	0.30	0.46
2	A'	3224	3058	5.21	51.18	0.71	0.83
3	A'	3107	2947	1.77	102.07	0.02	0.04
4	A'	1853	1758	265.78	5.23	0.35	0.52
5	A'	1522	1444	14.01	16.22	0.73	0.84
6	A'	1455	1380	55.77	1.93	0.73	0.84
7	A'	1378	1308	32.69	2.91	0.60	0.75
8	A'	1235	1172	206.86	3.67	0.61	0.76
9	A'	1024	972	62.79	1.72	0.67	0.80
10	A'	876	831	2.37	9.71	0.12	0.21
11	A'	584	554	43.86	3.32	0.75	0.85
12	A'	423	401	4.26	0.23	0.74	0.85
13	A"	3177	3014	4.57	59.98	0.75	0.86
14	A"	1526	1448	8.76	14.93	0.75	0.86
15	A"	1094	1038	8.29	0.92	0.75	0.86
16	A"	693	658	116.56	1.49	0.75	0.86
17	A"	551	523	18.92	4.46	0.75	0.86
18	A"	82	78	0.56	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.065	-0.907	0.000
C2	0.000	0.155	0.000
O3	0.182	1.354	0.000
H4	2.046	-0.436	0.000
H5	0.955	-1.544	0.881
H6	0.955	-1.544	-0.881
O7	-1.243	-0.394	0.000
H8	-1.864	0.358	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5044	2.4276	1.0880	1.0924	1.0924	2.3642	3.1908
C2	1.5044		1.2127	2.1300	2.1387	2.1387	1.3586	1.8751
O3	2.4276	1.2127		2.5848	3.1258	3.1258	2.2553	2.2759
H4	1.0880	2.1300	2.5848		1.7869	1.7869	3.2891	3.9901
H5	1.0924	2.1387	3.1258	1.7869		1.7619	2.6319	3.5126
H6	1.0924	2.1387	3.1258	1.7869	1.7619		2.6319	3.5126
O7	2.3642	1.3586	2.2553	3.2891	2.6319	2.6319		0.9755
H8	3.1908	1.8751	2.2759	3.9901	3.5126	3.5126	0.9755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.284	C1	C2	O7	111.229
C2	C1	H4	109.446	C2	C1	H5	109.874
C2	C1	H6	109.874	C2	O7	H8	105.727
O3	C2	O7	122.486	H4	C1	H5	110.066
H4	C1	H6	110.066	H5	C1	H6	107.492

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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	-0.535
2	C	0.558
3	O	-0.447
4	H	0.193
5	H	0.193
6	H	0.193
7	O	-0.576
8	H	0.421

	x	y	z	Total
	-0.380	-1.493	0.000	1.541
CHELPG
AIM
ESP

	x	y	z
x	4.368	-0.069	0.000
y	-0.069	4.550	-0.001
z	0.000	-0.001	2.748

<r²>	71.036
(<r²>)^1/2	8.428

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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