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	hartrees
Energy at 0K	-268.070201
Energy at 298.15K	-268.076724
HF Energy	-268.070201
Nuclear repulsion energy	180.140288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3074	5.84
2	A'	3115	3063	15.48
3	A'	3008	2958	3.30
4	A'	3001	2951	27.35
5	A'	1783	1754	193.28
6	A'	1476	1452	8.36
7	A'	1453	1429	15.32
8	A'	1437	1413	13.55
9	A'	1367	1344	44.05
10	A'	1239	1219	284.53
11	A'	1173	1154	1.59
12	A'	1049	1032	64.93
13	A'	966	950	1.02
14	A'	838	824	16.09
15	A'	629	619	4.30
16	A'	411	404	5.64
17	A'	276	271	11.56
18	A"	3076	3026	24.48
19	A"	3076	3025	1.35
20	A"	1461	1437	9.13
21	A"	1457	1432	6.40
22	A"	1143	1124	0.34
23	A"	1034	1017	7.79
24	A"	584	574	3.51
25	A"	180	177	6.11
26	A"	117	115	0.14
27	A"	17	17	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.136	1.496	0.000
C2	0.000	0.496	0.000
O3	-1.192	0.761	0.000
O4	0.490	-0.780	0.000
C5	-0.527	-1.803	0.000
H6	0.724	2.514	0.000
H7	1.774	1.351	0.887
H8	1.774	1.351	-0.887
H9	0.018	-2.757	0.000
H10	-1.164	-1.719	0.895
H11	-1.164	-1.719	-0.895

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5138	2.4409	2.3660	3.6946	1.0980	1.1027	1.1027	4.3980	4.0537	4.0537
C2	1.5138		1.2209	1.3662	2.3583	2.1447	2.1603	2.1603	3.2528	2.6576	2.6576
O3	2.4409	1.2209		2.2806	2.6489	2.5971	3.1515	3.1515	3.7204	2.6372	2.6372
O4	2.3660	1.3662	2.2806		1.4423	3.3024	2.6416	2.6416	2.0329	2.1023	2.1023
C5	3.6946	2.3583	2.6489	1.4423		4.4950	4.0038	4.0038	1.0986	1.1021	1.1021
H6	1.0980	2.1447	2.5971	3.3024	4.4950		1.8007	1.8007	5.3186	4.7215	4.7215
H7	1.1027	2.1603	3.1515	2.6416	4.0038	1.8007		1.7747	4.5552	4.2500	4.6087
H8	1.1027	2.1603	3.1515	2.6416	4.0038	1.8007	1.7747		4.5552	4.6087	4.2500
H9	4.3980	3.2528	3.7204	2.0329	1.0986	5.3186	4.5552	4.5552		1.8099	1.8099
H10	4.0537	2.6576	2.6372	2.1023	1.1021	4.7215	4.2500	4.6087	1.8099		1.7901
H11	4.0537	2.6576	2.6372	2.1023	1.1021	4.7215	4.6087	4.2500	1.8099	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.061	C1	C2	O4	110.377
C2	C1	H6	109.374	C2	C1	H7	110.323
C2	C1	H8	110.323	C2	O4	C5	114.188
O3	C2	O4	123.562	O4	C5	H9	105.473
O4	C5	H10	110.722	O4	C5	H11	110.722
H6	C1	H7	109.818	H6	C1	H8	109.818
H7	C1	H8	107.159	H9	C5	H10	110.652
H9	C5	H11	110.652	H10	C5	H11	108.614

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

using model chemistry: PBEPBEultrafine/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
1	C	-0.569
2	C	0.548
3	O	-0.432
4	O	-0.391
5	C	-0.278
6	H	0.195
7	H	0.195
8	H	0.195
9	H	0.174
10	H	0.181
11	H	0.181

	x	y	z	Total
	1.443	-0.919	0.000	1.710
CHELPG
AIM
ESP

	x	y	z
x	5.979	0.392	0.000
y	0.392	6.913	0.001
z	0.000	0.001	4.311

<r²>	120.914
(<r²>)^1/2	10.996

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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