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	hartrees
Energy at 0K	-229.053963
Energy at 298.15K	-229.058716
Nuclear repulsion energy	118.899190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3509	33.51
2	A'	3204	3080	9.89
3	A'	3072	2953	1.87
4	A'	1727	1660	274.08
5	A'	1497	1439	30.74
6	A'	1438	1382	52.83
7	A'	1336	1284	61.99
8	A'	1170	1124	175.04
9	A'	1000	961	103.80
10	A'	848	815	8.98
11	A'	554	533	43.23
12	A'	415	399	6.28
13	A"	3155	3033	9.41
14	A"	1498	1440	19.07
15	A"	1088	1046	12.02
16	A"	654	628	162.08
17	A"	542	521	32.50
18	A"	73	71	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.158	-0.810	0.000
C2	0.000	0.155	0.000
O3	0.057	1.393	0.000
H4	2.099	-0.257	0.000
H5	1.104	-1.456	0.883
H6	1.104	-1.456	-0.883
O7	-1.218	-0.520	0.000
H8	-1.969	0.116	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5075	2.4631	1.0913	1.0959	1.0959	2.3933	3.2613
C2	1.5075		1.2394	2.1388	2.1438	2.1438	1.3926	1.9695
O3	2.4631	1.2394		2.6252	3.1617	3.1617	2.2993	2.3952
H4	1.0913	2.1388	2.6252		1.7911	1.7911	3.3269	4.0849
H5	1.0959	2.1438	3.1617	1.7911		1.7670	2.6546	3.5632
H6	1.0959	2.1438	3.1617	1.7911	1.7670		2.6546	3.5632
O7	2.3933	1.3926	2.2993	3.3269	2.6546	2.6546		0.9847
H8	3.2613	1.9695	2.3952	4.0849	3.5632	3.5632	0.9847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.176	C1	C2	O7	111.165
C2	C1	H4	109.732	C2	C1	H5	109.859
C2	C1	H6	109.859	C2	O7	H8	110.721
O3	C2	O7	121.659	H4	C1	H5	109.954
H4	C1	H6	109.954	H5	C1	H6	107.453

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

using model chemistry: B3LYP/SDD

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	-0.662
2	C	0.281
3	O	-0.270
4	H	0.234
5	H	0.238
6	H	0.238
7	O	-0.446
8	H	0.387

	x	y	z	Total
	-0.113	-1.754	0.000	1.757
CHELPG
AIM
ESP

	x	y	z
x	4.432	-0.027	0.000
y	-0.027	4.731	0.000
z	0.000	0.000	2.700

<r²>	73.090
(<r²>)^1/2	8.549

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

using model chemistry: B3LYP/SDD

States and conformations

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