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	hartrees
Energy at 0K	-266.754303
Energy at 298.15K	-266.760696
HF Energy	-266.754303
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3082	9.35
2	A'	3128	3075	16.92
3	A'	3023	2971	2.53
4	A'	3010	2959	24.97
5	A'	1718	1689	122.12
6	A'	1533	1507	9.36
7	A'	1502	1476	19.97
8	A'	1452	1428	7.24
9	A'	1406	1382	28.28
10	A'	1193	1173	238.35
11	A'	1153	1134	13.71
12	A'	1017	1000	104.79
13	A'	937	921	4.99
14	A'	778	764	14.18
15	A'	611	601	3.16
16	A'	399	392	6.03
17	A'	264	259	13.01
18	A"	3084	3032	7.25
19	A"	3080	3028	27.11
20	A"	1514	1489	17.35
21	A"	1513	1487	0.31
22	A"	1129	1110	0.00
23	A"	1073	1054	9.86
24	A"	582	572	3.21
25	A"	168	166	9.34
26	A"	66	65	0.00
27	A"	25	24	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	1.490	0.000
C2	0.000	0.523	0.000
O3	-1.205	0.786	0.000
O4	0.498	-0.784	0.000
C5	-0.562	-1.831	0.000
H6	0.795	2.517	0.000
H7	1.795	1.311	0.887
H8	1.795	1.311	-0.887
H9	-0.009	-2.774	0.000
H10	-1.194	-1.738	0.893
H11	-1.194	-1.738	-0.893

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5198	2.4797	2.3718	3.7463	1.0939	1.0988	1.0988	4.4252	4.1008	4.1008
C2	1.5198		1.2331	1.3987	2.4200	2.1464	2.1519	2.1519	3.2977	2.7083	2.7083
O3	2.4797	1.2331		2.3156	2.6942	2.6455	3.1725	3.1725	3.7553	2.6767	2.6767
O4	2.3718	1.3987	2.3156		1.4895	3.3140	2.6186	2.6186	2.0543	2.1376	2.1376
C5	3.7463	2.4200	2.6942	1.4895		4.5544	4.0262	4.0262	1.0934	1.0977	1.0977
H6	1.0939	2.1464	2.6455	3.3140	4.5544		1.8007	1.8007	5.3521	4.7809	4.7809
H7	1.0988	2.1519	3.1725	2.6186	4.0262	1.8007		1.7748	4.5532	4.2695	4.6257
H8	1.0988	2.1519	3.1725	2.6186	4.0262	1.8007	1.7748		4.5532	4.6257	4.2695
H9	4.4252	3.2977	3.7553	2.0543	1.0934	5.3521	4.5532	4.5532		1.8094	1.8094
H10	4.1008	2.7083	2.6767	2.1376	1.0977	4.7809	4.2695	4.6257	1.8094		1.7851
H11	4.1008	2.7083	2.6767	2.1376	1.0977	4.7809	4.6257	4.2695	1.8094	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.243	C1	C2	O4	108.815
C2	C1	H6	109.112	C2	C1	H7	110.319
C2	C1	H8	110.319	C2	O4	C5	116.156
O3	C2	O4	123.942	O4	C5	H9	106.270
O4	C5	H10	111.578	O4	C5	H11	111.578
H6	C1	H7	109.728	H6	C1	H8	109.728
H7	C1	H8	107.619	H9	C5	H10	109.899
H9	C5	H11	109.899	H10	C5	H11	107.624

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

using model chemistry: B97D3/3-21G

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	-0.650
2	C	0.609
3	O	-0.474
4	O	-0.479
5	C	-0.370
6	H	0.231
7	H	0.238
8	H	0.238
9	H	0.216
10	H	0.220
11	H	0.220

	x	y	z	Total
	1.203	-0.926	0.000	1.518
CHELPG
AIM
ESP

	x	y	z
x	5.514	0.436	0.000
y	0.436	6.548	0.000
z	0.000	0.000	3.794

<r²>	123.343
(<r²>)^1/2	11.106

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

using model chemistry: B97D3/3-21G

States and conformations

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