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	hartrees
Energy at 0K	-268.356686
Energy at 298.15K	-268.363382
Nuclear repulsion energy	181.818065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3074	5.10
2	A'	3199	3066	12.79
3	A'	3081	2952	4.14
4	A'	3077	2949	28.98
5	A'	1826	1749	267.61
6	A'	1474	1412	9.86
7	A'	1457	1397	40.55
8	A'	1445	1385	13.38
9	A'	1382	1325	85.46
10	A'	1286	1233	281.46
11	A'	1203	1153	0.93
12	A'	1094	1049	61.08
13	A'	990	949	1.30
14	A'	874	837	18.52
15	A'	652	624	6.58
16	A'	423	406	6.05
17	A'	285	273	13.02
18	A"	3165	3033	18.10
19	A"	3159	3028	3.99
20	A"	1462	1401	11.17
21	A"	1453	1393	6.59
22	A"	1167	1119	0.93
23	A"	1052	1009	6.90
24	A"	610	585	4.92
25	A"	182	175	6.53
26	A"	132	126	0.54
27	A"	24	23	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.110	1.500	0.000
C2	0.000	0.491	0.000
O3	-1.181	0.743	0.000
O4	0.484	-0.766	0.000
C5	-0.504	-1.799	0.000
H6	0.684	2.506	0.000
H7	1.743	1.358	0.884
H8	1.743	1.358	-0.884
H9	0.052	-2.739	0.000
H10	-1.137	-1.725	0.892
H11	-1.137	-1.725	-0.892

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5002	2.4131	2.3513	3.6727	1.0916	1.0964	1.0964	4.3693	4.0303	4.0303
C2	1.5002		1.2081	1.3469	2.3444	2.1279	2.1378	2.1378	3.2301	2.6450	2.6450
O3	2.4131	1.2081		2.2475	2.6302	2.5668	3.1162	3.1162	3.6937	2.6242	2.6242
O4	2.3513	1.3469	2.2475		1.4293	3.2780	2.6225	2.6225	2.0195	2.0834	2.0834
C5	3.6727	2.3444	2.6302	1.4293		4.4654	3.9743	3.9743	1.0923	1.0956	1.0956
H6	1.0916	2.1279	2.5668	3.2780	4.4654		1.7941	1.7941	5.2826	4.6913	4.6913
H7	1.0964	2.1378	3.1162	2.6225	3.9743	1.7941		1.7674	4.5194	4.2185	4.5768
H8	1.0964	2.1378	3.1162	2.6225	3.9743	1.7941	1.7674		4.5194	4.5768	4.2185
H9	4.3693	3.2301	3.6937	2.0195	1.0923	5.2826	4.5194	4.5194		1.7988	1.7988
H10	4.0303	2.6450	2.6242	2.0834	1.0956	4.6913	4.2185	4.5768	1.7988		1.7831
H11	4.0303	2.6450	2.6242	2.0834	1.0956	4.6913	4.5768	4.2185	1.7988	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.658	C1	C2	O4	111.239
C2	C1	H6	109.363	C2	C1	H7	109.861
C2	C1	H8	109.861	C2	O4	C5	115.194
O3	C2	O4	123.103	O4	C5	H9	105.655
O4	C5	H10	110.519	O4	C5	H11	110.519
H6	C1	H7	110.163	H6	C1	H8	110.163
H7	C1	H8	107.410	H9	C5	H10	110.599
H9	C5	H11	110.599	H10	C5	H11	108.930

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.281
2	C	0.583
3	O	-0.545
4	O	-0.555
5	C	0.808
6	H	-0.074
7	H	-0.024
8	H	-0.024
9	H	-0.284
10	H	-0.084
11	H	-0.084

	x	y	z	Total
	1.696	-0.915	0.000	1.927
CHELPG
AIM
ESP

	x	y	z
x	7.091	0.454	0.000
y	0.454	7.962	0.000
z	0.000	0.000	5.408

<r²>	119.614
(<r²>)^1/2	10.937

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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