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	hartrees
Energy at 0K	-266.909348
Energy at 298.15K	-266.915909
Nuclear repulsion energy	178.531100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3072	6.45
2	A'	3180	3069	13.75
3	A'	3079	2971	1.27
4	A'	3069	2962	20.30
5	A'	1774	1712	139.61
6	A'	1564	1510	9.61
7	A'	1530	1477	19.76
8	A'	1491	1439	8.40
9	A'	1440	1390	31.48
10	A'	1242	1198	294.54
11	A'	1184	1143	9.68
12	A'	1059	1022	87.53
13	A'	970	936	2.10
14	A'	812	783	14.92
15	A'	631	608	4.89
16	A'	404	390	6.46
17	A'	267	258	13.55
18	A"	3135	3025	5.75
19	A"	3133	3023	21.71
20	A"	1546	1492	11.28
21	A"	1542	1488	7.35
22	A"	1161	1120	0.04
23	A"	1101	1062	11.12
24	A"	598	577	4.78
25	A"	174	168	9.59
26	A"	70	68	0.48
27	A"	62	60	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.159	1.492	0.000
C2	0.000	0.520	0.000
O3	-1.198	0.774	0.000
O4	0.490	-0.775	0.000
C5	-0.547	-1.827	0.000
H6	0.778	2.512	0.000
H7	1.781	1.319	0.883
H8	1.781	1.319	-0.883
H9	0.009	-2.763	0.000
H10	-1.179	-1.745	0.888
H11	-1.179	-1.745	-0.888

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5126	2.4639	2.3634	3.7312	1.0894	1.0942	1.0942	4.4077	4.0906	4.0906
C2	1.5126		1.2246	1.3844	2.4095	2.1388	2.1426	2.1426	3.2832	2.7036	2.7036
O3	2.4639	1.2246		2.2909	2.6812	2.6316	3.1547	3.1547	3.7375	2.6713	2.6713
O4	2.3634	1.3844	2.2909		1.4767	3.2998	2.6136	2.6136	2.0457	2.1248	2.1248
C5	3.7312	2.4095	2.6812	1.4767		4.5367	4.0116	4.0116	1.0888	1.0930	1.0930
H6	1.0894	2.1388	2.6316	3.2998	4.5367		1.7922	1.7922	5.3313	4.7691	4.7691
H7	1.0942	2.1426	3.1547	2.6136	4.0116	1.7922		1.7666	4.5369	4.2603	4.6138
H8	1.0942	2.1426	3.1547	2.6136	4.0116	1.7922	1.7666		4.5369	4.6138	4.2603
H9	4.4077	3.2832	3.7375	2.0457	1.0888	5.3313	4.5369	4.5369		1.7987	1.7987
H10	4.0906	2.7036	2.6713	2.1248	1.0930	4.7691	4.2603	4.6138	1.7987		1.7754
H11	4.0906	2.7036	2.6713	2.1248	1.0930	4.7691	4.6138	4.2603	1.7987	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.043	C1	C2	O4	109.255
C2	C1	H6	109.495	C2	C1	H7	109.514
C2	C1	H8	109.514	C2	O4	C5	114.700
O3	C2	O4	122.702	O4	C5	H9	104.749
O4	C5	H10	110.671	O4	C5	H11	110.671
H6	C1	H7	110.315	H6	C1	H8	110.315
H7	C1	H8	107.659	H9	C5	H10	111.058
H9	C5	H11	111.058	H10	C5	H11	108.620

All results from a given calculation for CH₃COOCH₃ (methyl acetate)

using model chemistry: B3LYP/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	ESP
1	C	-0.629	-0.642
2	C	0.636	0.174
3	O	-0.483	0.176
4	O	-0.506	0.176
5	C	-0.339	0.071
6	H	0.224	0.071
7	H	0.232	-0.030
8	H	0.232	-0.455
9	H	0.209	-0.515
10	H	0.212	0.854
11	H	0.212	0.120

	x	y	z	Total
	1.240	-0.896	0.000	1.530
CHELPG
AIM
ESP	-2.532	-3.770	0.000	4.542

	x	y	z
x	4.847	-0.218	0.000
y	-0.218	6.777	0.000
z	0.000	0.000	3.660

<r²>	121.270
(<r²>)^1/2	11.012

All results from a given calculation for CH3COOCH3 (methyl acetate)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃COOCH₃ (methyl acetate)