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	hartrees
Energy at 0K	-229.105827
Energy at 298.15K	-229.110621
Nuclear repulsion energy	120.689492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3614	60.46
2	A'	3181	3062	4.22
3	A'	3064	2950	2.06
4	A'	1822	1754	358.55
5	A'	1476	1421	16.52
6	A'	1414	1361	57.41
7	A'	1336	1286	51.05
8	A'	1206	1161	211.16
9	A'	1002	965	68.54
10	A'	863	830	3.44
11	A'	580	559	40.18
12	A'	422	407	4.80
13	A"	3129	3012	3.67
14	A"	1483	1427	11.13
15	A"	1067	1028	7.50
16	A"	668	643	107.04
17	A"	545	525	27.46
18	A"	69	67	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.070	-0.906	0.000
C2	0.000	0.153	0.000
O3	0.181	1.352	0.000
H4	2.051	-0.432	0.000
H5	0.962	-1.545	0.882
H6	0.962	-1.545	-0.882
O7	-1.246	-0.391	0.000
H8	-1.879	0.347	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5056	2.4266	1.0893	1.0943	1.0943	2.3729	3.2045
C2	1.5056		1.2127	2.1331	2.1411	2.1411	1.3596	1.8889
O3	2.4266	1.2127		2.5846	3.1269	3.1269	2.2528	2.2921
H4	1.0893	2.1331	2.5846		1.7896	1.7896	3.2975	4.0067
H5	1.0943	2.1411	3.1269	1.7896		1.7636	2.6424	3.5250
H6	1.0943	2.1411	3.1269	1.7896	1.7636		2.6424	3.5250
O7	2.3729	1.3596	2.2528	3.2975	2.6424	2.6424		0.9724
H8	3.2045	1.8889	2.2921	4.0067	3.5250	3.5250	0.9724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.095	C1	C2	O7	111.727
C2	C1	H4	109.529	C2	C1	H5	109.870
C2	C1	H6	109.870	C2	O7	H8	107.025
O3	C2	O7	122.179	H4	C1	H5	110.084
H4	C1	H6	110.084	H5	C1	H6	107.377

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.448
2	C	0.433
3	O	-0.462
4	H	0.183
5	H	0.183
6	H	0.183
7	O	-0.436
8	H	0.363

	x	y	z	Total
	-0.277	-1.768	0.000	1.790
CHELPG
AIM
ESP

	x	y	z
x	5.114	-0.037	0.001
y	-0.037	5.478	0.000
z	0.001	0.000	3.505

<r²>	71.631
(<r²>)^1/2	8.464

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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