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	hartrees
Energy at 0K	-268.285983
Energy at 298.15K	-268.292689
Nuclear repulsion energy	181.040644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3062	6.23
2	A'	3193	3054	16.53
3	A'	3081	2948	6.48
4	A'	3080	2946	24.11
5	A'	1855	1774	227.70
6	A'	1522	1456	8.64
7	A'	1496	1432	19.99
8	A'	1491	1426	13.34
9	A'	1417	1356	63.57
10	A'	1302	1246	323.80
11	A'	1219	1166	1.07
12	A'	1100	1053	58.61
13	A'	1000	957	1.30
14	A'	875	838	16.23
15	A'	650	622	6.09
16	A'	422	404	6.22
17	A'	283	271	12.54
18	A"	3160	3023	21.87
19	A"	3152	3016	4.60
20	A"	1510	1444	7.79
21	A"	1499	1434	8.00
22	A"	1185	1134	0.72
23	A"	1073	1026	9.27
24	A"	607	581	5.51
25	A"	182	174	6.82
26	A"	128	123	0.19
27	A"	47	45	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.129	1.489	0.000
C2	0.000	0.491	0.000
O3	-1.180	0.757	0.000
O4	0.478	-0.771	0.000
C5	-0.520	-1.795	0.000
H6	0.720	2.500	0.000
H7	1.761	1.343	0.882
H8	1.761	1.343	-0.882
H9	0.027	-2.739	0.000
H10	-1.152	-1.719	0.889
H11	-1.152	-1.719	-0.889

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5066	2.4216	2.3524	3.6749	1.0903	1.0948	1.0948	4.3695	4.0356	4.0356
C2	1.5066		1.2094	1.3498	2.3447	2.1337	2.1456	2.1456	3.2303	2.6464	2.6464
O3	2.4216	1.2094		2.2546	2.6363	2.5777	3.1253	3.1253	3.6985	2.6312	2.6312
O4	2.3524	1.3498	2.2546		1.4294	3.2802	2.6257	2.6257	2.0187	2.0844	2.0844
C5	3.6749	2.3447	2.6363	1.4294		4.4703	3.9783	3.9783	1.0907	1.0936	1.0936
H6	1.0903	2.1337	2.5777	3.2802	4.4703		1.7889	1.7889	5.2846	4.7004	4.7004
H7	1.0948	2.1456	3.1253	2.6257	3.9783	1.7889		1.7634	4.5219	4.2263	4.5823
H8	1.0948	2.1456	3.1253	2.6257	3.9783	1.7889	1.7634		4.5219	4.5823	4.2263
H9	4.3695	3.2303	3.6985	2.0187	1.0907	5.2846	4.5219	4.5219		1.7945	1.7945
H10	4.0356	2.6464	2.6312	2.0844	1.0936	4.7004	4.2263	4.5823	1.7945		1.7781
H11	4.0356	2.6464	2.6312	2.0844	1.0936	4.7004	4.5823	4.2263	1.7945	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.804	C1	C2	O4	110.765
C2	C1	H6	109.454	C2	C1	H7	110.126
C2	C1	H8	110.126	C2	O4	C5	115.027
O3	C2	O4	123.431	O4	C5	H9	105.678
O4	C5	H10	110.712	O4	C5	H11	110.712
H6	C1	H7	109.908	H6	C1	H8	109.908
H7	C1	H8	107.293	H9	C5	H10	110.482
H9	C5	H11	110.482	H10	C5	H11	108.763

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

using model chemistry: B3PW91/6-31G*

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	-0.597	-0.598
2	C	0.603	0.165
3	O	-0.469	0.166
4	O	-0.440	0.166
5	C	-0.283	0.068
6	H	0.208	0.068
7	H	0.206	-0.052
8	H	0.206	-0.396
9	H	0.185	-0.531
10	H	0.191	0.821
11	H	0.191	0.122

	x	y	z	Total
	1.511	-0.963	0.000	1.792
CHELPG
AIM
ESP	-2.344	-3.834	0.000	4.493

<r²>	118.339
(<r²>)^1/2	10.878

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

using model chemistry: B3PW91/6-31G*

States and conformations

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