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	hartrees
Energy at 0K	-229.016954
Energy at 298.15K	-229.021749
Nuclear repulsion energy	121.256617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3801	3636	65.61
2	A'	3212	3072	3.11
3	A'	3085	2951	1.33
4	A'	1856	1776	365.14
5	A'	1469	1405	15.38
6	A'	1415	1354	96.67
7	A'	1341	1283	43.71
8	A'	1213	1160	204.07
9	A'	1000	956	51.60
10	A'	879	841	2.98
11	A'	582	557	43.38
12	A'	418	400	4.66
13	A"	3162	3025	2.33
14	A"	1475	1411	11.63
15	A"	1061	1015	8.52
16	A"	674	645	108.24
17	A"	546	522	25.78
18	A"	68	65	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.063	-0.903	0.000
C2	0.000	0.152	0.000
O3	0.182	1.346	0.000
H4	2.043	-0.432	0.000
H5	0.952	-1.540	0.880
H6	0.952	-1.540	-0.880
O7	-1.239	-0.388	0.000
H8	-1.865	0.352	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.4975	2.4160	1.0871	1.0919	1.0919	2.3590	3.1855
C2	1.4975		1.2085	2.1243	2.1313	2.1313	1.3514	1.8756
O3	2.4160	1.2085		2.5740	3.1142	3.1142	2.2419	2.2754
H4	1.0871	2.1243	2.5740		1.7864	1.7864	3.2820	3.9853
H5	1.0919	2.1313	3.1142	1.7864		1.7600	2.6273	3.5055
H6	1.0919	2.1313	3.1142	1.7864	1.7600		2.6273	3.5055
O7	2.3590	1.3514	2.2419	3.2820	2.6273	2.6273		0.9690
H8	3.1855	1.8756	2.2754	3.9853	3.5055	3.5055	0.9690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.131	C1	C2	O7	111.691
C2	C1	H4	109.533	C2	C1	H5	109.800
C2	C1	H6	109.800	C2	O7	H8	106.699
O3	C2	O7	122.178	H4	C1	H5	110.136
H4	C1	H6	110.136	H5	C1	H6	107.409

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

using model chemistry: B1B95/6-31+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	-0.480
2	C	0.412
3	O	-0.453
4	H	0.194
5	H	0.194
6	H	0.194
7	O	-0.428
8	H	0.367

	x	y	z	Total
	-0.300	-1.749	0.000	1.774
CHELPG
AIM
ESP

	x	y	z
x	5.003	-0.033	0.000
y	-0.033	5.399	0.000
z	0.000	0.000	3.443

<r²>	70.907
(<r²>)^1/2	8.421

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

using model chemistry: B1B95/6-31+G**

States and conformations

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