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	hartrees
Energy at 0K	-268.403435
Energy at 298.15K
HF Energy	-268.403435
Nuclear repulsion energy	182.350932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3055	5.66
2	A'	3180	3040	14.56
3	A'	3082	2946	2.65
4	A'	3068	2933	28.01
5	A'	1848	1766	265.67
6	A'	1498	1432	18.10
7	A'	1485	1420	16.95
8	A'	1469	1405	12.68
9	A'	1401	1339	84.36
10	A'	1302	1245	323.08
11	A'	1225	1171	1.11
12	A'	1103	1054	60.90
13	A'	998	954	1.83
14	A'	879	840	18.08
15	A'	655	626	6.28
16	A'	430	411	6.32
17	A'	290	277	12.01
18	A"	3154	3015	4.82
19	A"	3145	3007	19.45
20	A"	1492	1426	9.86
21	A"	1477	1412	7.51
22	A"	1177	1125	1.17
23	A"	1066	1019	7.63
24	A"	608	581	5.17
25	A"	174	167	5.51
26	A"	96	92	1.28
27	A"	139i	133i	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	1.466	0.000
C2	0.000	0.492	0.000
O3	-1.170	0.767	0.000
O4	0.472	-0.770	0.000
C5	-0.520	-1.783	0.000
H6	0.733	2.477	0.000
H7	1.751	1.315	0.880
H8	1.751	1.315	-0.880
H9	0.009	-2.733	0.000
H10	-1.151	-1.703	0.884
H11	-1.151	-1.703	-0.884

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.4894	2.4018	2.3298	3.6421	1.0858	1.0893	1.0893	4.3452	4.0020	4.0020
C2	1.4894		1.2023	1.3476	2.3336	2.1158	2.1256	2.1256	3.2253	2.6321	2.6321
O3	2.4018	1.2023		2.2492	2.6314	2.5587	3.1002	3.1002	3.6932	2.6240	2.6240
O4	2.3298	1.3476	2.2492		1.4172	3.2576	2.5998	2.5998	2.0169	2.0704	2.0704
C5	3.6421	2.3336	2.6314	1.4172		4.4402	3.9405	3.9405	1.0872	1.0895	1.0895
H6	1.0858	2.1158	2.5587	3.2576	4.4402		1.7785	1.7785	5.2603	4.6699	4.6699
H7	1.0893	2.1256	3.1002	2.5998	3.9405	1.7785		1.7605	4.4941	4.1872	4.5438
H8	1.0893	2.1256	3.1002	2.5998	3.9405	1.7785	1.7605		4.4941	4.5438	4.1872
H9	4.3452	3.2253	3.6932	2.0169	1.0872	5.2603	4.4941	4.4941		1.7850	1.7850
H10	4.0020	2.6321	2.6240	2.0704	1.0895	4.6699	4.1872	4.5438	1.7850		1.7689
H11	4.0020	2.6321	2.6240	2.0704	1.0895	4.6699	4.5438	4.1872	1.7850	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.989	C1	C2	O4	110.314
C2	C1	H6	109.488	C2	C1	H7	110.061
C2	C1	H8	110.061	C2	O4	C5	115.118
O3	C2	O4	123.696	O4	C5	H9	106.541
O4	C5	H10	110.687	O4	C5	H11	110.687
H6	C1	H7	109.698	H6	C1	H8	109.698
H7	C1	H8	107.813	H9	C5	H10	110.186
H9	C5	H11	110.186	H10	C5	H11	108.553

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.232
2	C	0.290
3	O	-0.321
4	O	-0.231
5	C	-0.057
6	H	0.105
7	H	0.097
8	H	0.097
9	H	0.089
10	H	0.081
11	H	0.081

	x	y	z	Total
	1.623	-0.964	0.000	1.888
CHELPG
AIM
ESP

	x	y	z
x	6.494	0.414	0.000
y	0.414	7.285	0.000
z	0.000	0.000	4.972

<r²>	119.038
(<r²>)^1/2	10.910

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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