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	hartrees
Energy at 0K	-268.085344
Energy at 298.15K	-268.091872
Nuclear repulsion energy	180.092674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3103	3.76
2	A	3103	3085	12.68
3	A	3071	3053	3.34
4	A	3057	3040	19.70
5	A	2994	2977	2.75
6	A	2976	2959	29.87
7	A	1773	1763	202.58
8	A	1420	1411	6.81
9	A	1397	1389	15.66
10	A	1396	1388	25.52
11	A	1395	1387	2.90
12	A	1389	1381	12.30
13	A	1320	1312	63.24
14	A	1219	1212	263.28
15	A	1148	1142	3.91
16	A	1116	1110	0.43
17	A	1036	1030	64.04
18	A	1006	1001	6.74
19	A	947	941	1.86
20	A	833	828	17.00
21	A	627	624	4.66
22	A	581	577	2.62
23	A	409	406	5.58
24	A	276	274	10.38
25	A	179	178	5.39
26	A	113	113	0.28
27	A	25	25	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-1.806	-0.514	0.000
C2	-0.463	0.180	-0.000
O3	-0.276	1.385	-0.000
O4	0.548	-0.740	-0.000
C5	1.870	-0.164	0.000
H6	-2.610	0.241	-0.005
H7	-1.896	-1.172	-0.887
H8	-1.900	-1.162	0.894
H9	2.566	-1.021	-0.004
H10	2.025	0.470	-0.896
H11	2.027	0.463	0.901

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5112	2.4388	2.3643	3.6922	1.1030	1.1080	1.1080	4.4010	4.0549	4.0566
C2	1.5112		1.2196	1.3670	2.3585	2.1475	2.1602	2.1598	3.2588	2.6601	2.6635
O3	2.4388	1.2196		2.2790	2.6466	2.5996	3.1543	3.1504	3.7238	2.6331	2.6394
O4	2.3643	1.3670	2.2790		1.4420	3.3065	2.6355	2.6399	2.0377	2.1086	2.1086
C5	3.6922	2.3585	2.6466	1.4420		4.4981	3.9981	4.0008	1.1043	1.1084	1.1085
H6	1.1030	2.1475	2.5996	3.3065	4.4981		1.8116	1.8112	5.3275	4.7249	4.7300
H7	1.1080	2.1602	3.1543	2.6355	3.9981	1.8116		1.7811	4.5511	4.2504	4.6108
H8	1.1080	2.1598	3.1504	2.6399	4.0008	1.8112	1.7811		4.5573	4.6118	4.2499
H9	4.4010	3.2588	3.7238	2.0377	1.1043	5.3275	4.5511	4.5573		1.8200	1.8195
H10	4.0549	2.6601	2.6331	2.1086	1.1084	4.7249	4.2504	4.6118	1.8200		1.7969
H11	4.0566	2.6635	2.6394	2.1086	1.1085	4.7300	4.6108	4.2499	1.8195	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.188	C1	C2	O4	110.362
C2	C1	H6	109.471	C2	C1	H7	110.178
C2	C1	H8	110.137	C2	O4	C5	114.174
O3	C2	O4	123.450	O4	C5	H9	105.542
O4	C5	H10	110.859	O4	C5	H11	110.853
H6	C1	H7	110.049	H6	C1	H8	110.002
H7	C1	H8	106.976	H9	C5	H10	110.676
H9	C5	H11	110.628	H10	C5	H11	108.293

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

using model chemistry: PBEPBE/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	-0.029
2	C	0.091
3	O	-0.223
4	O	-0.231
5	C	0.067
6	H	0.055
7	H	0.064
8	H	0.065
9	H	0.043
10	H	0.049
11	H	0.049

	x	y	z	Total
	0.305	-1.643	0.002	1.671
CHELPG
AIM
ESP

	x	y	z
x	7.515	0.061	0.000
y	0.061	5.965	0.000
z	0.000	0.000	4.516

<r²>	121.026
(<r²>)^1/2	11.001

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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