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	hartrees
Energy at 0K	-227.724141
Energy at 298.15K	-227.728971
Nuclear repulsion energy	120.025427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3370	16.09
2	A'	3215	3076	3.39
3	A'	3096	2962	0.27
4	A'	1818	1740	197.57
5	A'	1524	1458	21.77
6	A'	1441	1378	53.71
7	A'	1382	1322	33.66
8	A'	1180	1129	188.68
9	A'	1003	960	91.88
10	A'	853	816	1.68
11	A'	564	539	46.13
12	A'	401	383	4.31
13	A"	3161	3025	1.90
14	A"	1535	1469	13.09
15	A"	1102	1054	13.12
16	A"	677	648	130.29
17	A"	555	531	32.69
18	A"	94	90	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.140	-0.810	0.000
C2	0.000	0.166	0.000
O3	0.052	1.385	0.000
H4	2.083	-0.268	0.000
H5	1.071	-1.451	0.882
H6	1.071	-1.451	-0.882
O7	-1.194	-0.524	0.000
H8	-1.935	0.139	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5008	2.4502	1.0875	1.0926	1.0926	2.3517	3.2181
C2	1.5008		1.2208	2.1280	2.1304	2.1304	1.3785	1.9347
O3	2.4502	1.2208		2.6190	3.1404	3.1404	2.2797	2.3452
H4	1.0875	2.1280	2.6190		1.7899	1.7899	3.2871	4.0384
H5	1.0926	2.1304	3.1404	1.7899		1.7633	2.6011	3.5126
H6	1.0926	2.1304	3.1404	1.7899	1.7633		2.6011	3.5126
O7	2.3517	1.3785	2.2797	3.2871	2.6011	2.6011		0.9940
H8	3.2181	1.9347	2.3452	4.0384	3.5126	3.5126	0.9940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.093	C1	C2	O7	109.452
C2	C1	H4	109.568	C2	C1	H5	109.460
C2	C1	H6	109.460	C2	O7	H8	108.174
O3	C2	O7	122.455	H4	C1	H5	110.365
H4	C1	H6	110.365	H5	C1	H6	107.591

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

using model chemistry: B1B95/3-21G

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	-0.678
2	C	0.595
3	O	-0.477
4	H	0.245
5	H	0.253
6	H	0.253
7	O	-0.564
8	H	0.373

	x	y	z	Total
	-0.297	-1.391	0.000	1.423
CHELPG
AIM
ESP

	x	y	z
x	4.137	-0.118	0.000
y	-0.118	4.135	0.000
z	0.000	0.000	2.293

<r²>	71.470
(<r²>)^1/2	8.454

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

using model chemistry: B1B95/3-21G

States and conformations

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