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	hartrees
Energy at 0K	-227.728728
Energy at 298.15K	-227.733554
Nuclear repulsion energy	119.744381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3376	15.70
2	A'	3200	3070	3.65
3	A'	3084	2959	0.38
4	A'	1808	1734	194.67
5	A'	1523	1462	22.55
6	A'	1441	1382	52.55
7	A'	1381	1325	29.47
8	A'	1180	1132	188.43
9	A'	1002	962	95.15
10	A'	849	814	1.78
11	A'	567	544	44.09
12	A'	407	390	4.45
13	A"	3148	3020	2.14
14	A"	1535	1473	13.13
15	A"	1102	1058	13.51
16	A"	679	652	130.52
17	A"	558	535	32.41
18	A"	92	88	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.140	-0.816	0.000
C2	0.000	0.166	0.000
O3	0.059	1.388	0.000
H4	2.087	-0.277	0.000
H5	1.069	-1.460	0.883
H6	1.069	-1.460	-0.883
O7	-1.200	-0.519	0.000
H8	-1.938	0.149	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5045	2.4547	1.0900	1.0951	1.0951	2.3586	3.2254
C2	1.5045		1.2236	2.1331	2.1364	2.1364	1.3817	1.9380
O3	2.4547	1.2236		2.6231	3.1476	3.1476	2.2854	2.3506
H4	1.0900	2.1331	2.6231		1.7933	1.7933	3.2957	4.0470
H5	1.0951	2.1364	3.1476	1.7933		1.7668	2.6100	3.5223
H6	1.0951	2.1364	3.1476	1.7933	1.7668		2.6100	3.5223
O7	2.3586	1.3817	2.2854	3.2957	2.6100	2.6100		0.9952
H8	3.2254	1.9380	2.3506	4.0470	3.5223	3.5223	0.9952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.966	C1	C2	O7	109.534
C2	C1	H4	109.571	C2	C1	H5	109.533
C2	C1	H6	109.533	C2	O7	H8	108.141
O3	C2	O7	122.500	H4	C1	H5	110.313
H4	C1	H6	110.313	H5	C1	H6	107.549

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

using model chemistry: B3PW91/3-21G*

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	-0.696
2	C	0.601
3	O	-0.481
4	H	0.250
5	H	0.258
6	H	0.258
7	O	-0.564
8	H	0.374

	x	y	z	Total
	-0.319	-1.404	0.000	1.440
CHELPG
AIM
ESP

<r²>	71.757
(<r²>)^1/2	8.471

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

using model chemistry: B3PW91/3-21G*

States and conformations

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