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	hartrees
Energy at 0K	-268.092036
Energy at 298.15K	-268.098554
Nuclear repulsion energy	179.899326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3087	4.22
2	A	3114	3079	11.37
3	A	3077	3042	17.34
4	A	3074	3039	3.30
5	A	3002	2967	4.06
6	A	2995	2961	29.27
7	A	1750	1730	251.93
8	A	1450	1433	9.89
9	A	1436	1419	12.70
10	A	1432	1416	8.20
11	A	1426	1410	18.63
12	A	1417	1401	17.87
13	A	1349	1333	50.39
14	A	1224	1210	294.76
15	A	1163	1150	0.80
16	A	1130	1117	0.43
17	A	1035	1023	66.02
18	A	1022	1010	5.90
19	A	957	946	0.81
20	A	830	821	20.90
21	A	625	618	3.89
22	A	586	579	3.44
23	A	411	406	4.91
24	A	273	270	12.82
25	A	182	180	7.44
26	A	124	123	0.41
27	A	7	7	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.807	-0.520	0.001
C2	-0.467	0.177	-0.002
O3	-0.286	1.387	-0.000
O4	0.553	-0.734	-0.002
C5	1.882	-0.161	0.001
H6	-2.608	0.230	-0.035
H7	-1.888	-1.198	-0.864
H8	-1.913	-1.135	0.909
H9	2.566	-1.019	0.003
H10	2.035	0.461	-0.894
H11	2.031	0.460	0.899

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5109	2.4393	2.3695	3.7062	1.0972	1.1017	1.1023	4.4020	4.0653	4.0619
C2	1.5109		1.2237	1.3665	2.3722	2.1419	2.1574	2.1545	3.2600	2.6712	2.6700
O3	2.4393	1.2237		2.2806	2.6638	2.5939	3.1615	3.1358	3.7317	2.6544	2.6530
O4	2.3695	1.3665	2.2806		1.4472	3.3038	2.6297	2.6587	2.0339	2.1025	2.1027
C5	3.7062	2.3722	2.6638	1.4472		4.5061	4.0044	4.0210	1.0976	1.1010	1.1011
H6	1.0972	2.1419	2.5939	3.3038	4.5061		1.8012	1.7991	5.3225	4.7272	4.7371
H7	1.1017	2.1574	3.1615	2.6297	4.0044	1.8012		1.7743	4.5416	4.2598	4.6060
H8	1.1023	2.1545	3.1358	2.6587	4.0210	1.7991	1.7743		4.5713	4.6242	4.2540
H9	4.4020	3.2600	3.7317	2.0339	1.0976	5.3225	4.5416	4.5713		1.8098	1.8096
H10	4.0653	2.6712	2.6544	2.1025	1.1010	4.7272	4.2598	4.6242	1.8098		1.7926
H11	4.0619	2.6700	2.6530	2.1027	1.1011	4.7371	4.6060	4.2540	1.8096	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.925	C1	C2	O4	110.769
C2	C1	H6	109.392	C2	C1	H7	110.351
C2	C1	H8	110.084	C2	O4	C5	114.913
O3	C2	O4	123.305	O4	C5	H9	105.290
O4	C5	H10	110.467	O4	C5	H11	110.478
H6	C1	H7	109.998	H6	C1	H8	109.764
H7	C1	H8	107.228	H9	C5	H10	110.808
H9	C5	H11	110.783	H10	C5	H11	108.987

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

using model chemistry: PBEPBE/6-31+G**

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	-0.607
2	C	0.398
3	O	-0.424
4	O	-0.233
5	C	-0.273
6	H	0.201
7	H	0.201
8	H	0.202
9	H	0.169
10	H	0.183
11	H	0.183

	x	y	z	Total
	0.361	-1.850	0.010	1.884
CHELPG
AIM
ESP

	x	y	z
x	8.018	-0.005	-0.006
y	-0.005	6.974	-0.003
z	-0.006	-0.003	5.155

<r²>	121.902
(<r²>)^1/2	11.041

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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