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	hartrees
Energy at 0K	-52.525702
Energy at 298.15K	-52.532347
Nuclear repulsion energy	100.174017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3073	17.46
2	A'	3170	3061	29.80
3	A'	3071	2966	7.25
4	A'	3064	2959	39.78
5	A'	1806	1744	280.61
6	A'	1491	1440	9.63
7	A'	1473	1423	19.76
8	A'	1468	1418	9.35
9	A'	1399	1351	56.21
10	A'	1267	1223	329.08
11	A'	1198	1157	0.41
12	A'	1066	1029	75.96
13	A'	978	944	1.82
14	A'	850	821	19.46
15	A'	629	607	6.11
16	A'	410	396	5.60
17	A'	278	269	12.40
18	A"	3146	3038	38.09
19	A"	3138	3030	14.63
20	A"	1483	1432	8.48
21	A"	1475	1424	8.87
22	A"	1165	1125	0.37
23	A"	1056	1020	8.62
24	A"	593	573	4.75
25	A"	176	170	8.22
26	A"	144	139	1.06
27	A"	44	43	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.162	1.507	0.000
C2	0.000	0.509	0.000
O3	-1.190	0.795	0.000
O4	0.466	-0.776	0.000
C5	-0.560	-1.802	0.000
H6	0.760	2.529	0.000
H7	1.792	1.343	0.891
H8	1.792	1.343	-0.891
H9	-0.018	-2.758	0.000
H10	-1.193	-1.714	0.897
H11	-1.193	-1.714	-0.897

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5315	2.4577	2.3861	3.7297	1.0987	1.1028	1.1028	4.4243	4.0897	4.0897
C2	1.5315		1.2241	1.3666	2.3777	2.1580	2.1678	2.1678	3.2667	2.6779	2.6779
O3	2.4577	1.2241		2.2824	2.6721	2.6095	3.1602	3.1602	3.7409	2.6645	2.6645
O4	2.3861	1.3666	2.2824		1.4509	3.3176	2.6536	2.6536	2.0400	2.1068	2.1068
C5	3.7297	2.3777	2.6721	1.4509		4.5273	4.0269	4.0269	1.0989	1.1018	1.1018
H6	1.0987	2.1580	2.6095	3.3176	4.5273		1.8066	1.8066	5.3433	4.7562	4.7562
H7	1.1028	2.1678	3.1602	2.6536	4.0269	1.8066		1.7810	4.5700	4.2730	4.6319
H8	1.1028	2.1678	3.1602	2.6536	4.0269	1.8066	1.7810		4.5700	4.6319	4.2730
H9	4.4243	3.2667	3.7409	2.0400	1.0989	5.3433	4.5700	4.5700		1.8101	1.8101
H10	4.0897	2.6779	2.6645	2.1068	1.1018	4.7562	4.2730	4.6319	1.8101		1.7945
H11	4.0897	2.6779	2.6645	2.1068	1.1018	4.7562	4.6319	4.2730	1.8101	1.7945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.857	C1	C2	O4	110.714
C2	C1	H6	109.157	C2	C1	H7	109.686
C2	C1	H8	109.686	C2	O4	C5	115.081
O3	C2	O4	123.429	O4	C5	H9	105.439
O4	C5	H10	110.493	O4	C5	H11	110.493
H6	C1	H7	110.295	H6	C1	H8	110.295
H7	C1	H8	107.706	H9	C5	H10	110.671
H9	C5	H11	110.671	H10	C5	H11	109.045

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

using model chemistry: B3LYP/CEP-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
1	C	-0.329
2	C	-0.161
3	O	-0.124
4	O	-0.108
5	C	-0.378
6	H	0.179
7	H	0.160
8	H	0.160
9	H	0.219
10	H	0.191
11	H	0.191

	x	y	z	Total
	1.532	-1.074	0.000	1.871
CHELPG
AIM
ESP

	x	y	z
x	5.489	-0.176	0.000
y	-0.176	7.100	0.000
z	0.000	0.000	4.263

<r²>	100.014
(<r²>)^1/2	10.001

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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