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	hartrees
Energy at 0K	-268.334295
Energy at 298.15K	-268.341017
Nuclear repulsion energy	181.440276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3083	3.52
2	A'	3201	3068	12.86
3	A'	3086	2957	2.31
4	A'	3075	2946	28.80
5	A'	1864	1787	246.94
6	A'	1479	1417	5.96
7	A'	1462	1401	45.91
8	A'	1444	1384	12.81
9	A'	1384	1326	107.91
10	A'	1295	1241	279.90
11	A'	1203	1153	1.89
12	A'	1104	1058	56.46
13	A'	990	949	1.75
14	A'	881	844	16.80
15	A'	655	627	7.17
16	A'	424	406	6.26
17	A'	286	274	11.49
18	A"	3169	3037	3.14
19	A"	3163	3031	18.62
20	A"	1458	1397	9.39
21	A"	1451	1390	7.60
22	A"	1168	1119	0.86
23	A"	1056	1012	9.03
24	A"	608	583	4.54
25	A"	181	173	6.29
26	A"	120	115	0.19
27	A"	50	47	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.121	1.489	0.000
C2	0.000	0.491	0.000
O3	-1.177	0.749	0.000
O4	0.479	-0.768	0.000
C5	-0.515	-1.789	0.000
H6	0.709	2.502	0.000
H7	1.755	1.338	0.884
H8	1.755	1.338	-0.884
H9	0.032	-2.738	0.000
H10	-1.152	-1.714	0.891
H11	-1.152	-1.714	-0.891

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5010	2.4141	2.3464	3.6634	1.0938	1.0984	1.0984	4.3648	4.0278	4.0278
C2	1.5010		1.2053	1.3470	2.3371	2.1325	2.1402	2.1402	3.2286	2.6428	2.6428
O3	2.4141	1.2053		2.2466	2.6236	2.5744	3.1188	3.1188	3.6909	2.6201	2.6201
O4	2.3464	1.3470	2.2466		1.4250	3.2782	2.6164	2.6164	2.0199	2.0862	2.0862
C5	3.6634	2.3371	2.6236	1.4250		4.4621	3.9641	3.9641	1.0948	1.0985	1.0985
H6	1.0938	2.1325	2.5744	3.2782	4.4621		1.7976	1.7976	5.2834	4.6941	4.6941
H7	1.0984	2.1402	3.1188	2.6164	3.9641	1.7976		1.7681	4.5128	4.2157	4.5742
H8	1.0984	2.1402	3.1188	2.6164	3.9641	1.7976	1.7681		4.5128	4.5742	4.2157
H9	4.3648	3.2286	3.6909	2.0199	1.0948	5.2834	4.5128	4.5128		1.8012	1.8012
H10	4.0278	2.6428	2.6201	2.0862	1.0985	4.6941	4.2157	4.5742	1.8012		1.7826
H11	4.0278	2.6428	2.6201	2.0862	1.0985	4.6941	4.5742	4.2157	1.8012	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.913	C1	C2	O4	110.840
C2	C1	H6	109.543	C2	C1	H7	109.873
C2	C1	H8	109.873	C2	O4	C5	114.917
O3	C2	O4	123.247	O4	C5	H9	105.825
O4	C5	H10	110.866	O4	C5	H11	110.866
H6	C1	H7	110.167	H6	C1	H8	110.167
H7	C1	H8	107.190	H9	C5	H10	110.414
H9	C5	H11	110.414	H10	C5	H11	108.458

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

using model chemistry: mPW1PW91/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	-0.048
2	C	0.147
3	O	-0.266
4	O	-0.284
5	C	0.067
6	H	0.067
7	H	0.074
8	H	0.074
9	H	0.054
10	H	0.057
11	H	0.057

	x	y	z	Total
	1.508	-0.903	0.000	1.758
CHELPG
AIM
ESP

<r²>	117.844
(<r²>)^1/2	10.856

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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