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	hartrees
Energy at 0K	-268.208044
Energy at 298.15K	-268.214791
HF Energy	-268.208044
Nuclear repulsion energy	182.464553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3064	4.74
2	A'	3173	3050	13.60
3	A'	3072	2952	2.23
4	A'	3063	2944	27.29
5	A'	1839	1768	251.48
6	A'	1496	1438	8.68
7	A'	1473	1416	33.46
8	A'	1463	1407	13.50
9	A'	1393	1339	78.32
10	A'	1290	1240	306.61
11	A'	1212	1165	1.00
12	A'	1097	1054	61.78
13	A'	994	956	1.61
14	A'	876	842	17.71
15	A'	654	628	6.02
16	A'	426	410	6.12
17	A'	286	275	12.33
18	A"	3140	3018	4.38
19	A"	3138	3016	18.30
20	A"	1479	1421	10.60
21	A"	1470	1413	7.22
22	A"	1179	1133	0.92
23	A"	1065	1024	7.56
24	A"	613	589	4.66
25	A"	181	174	6.17
26	A"	130	125	0.36
27	A"	45	43	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.116	1.489	0.000
C2	0.000	0.489	0.000
O3	-1.173	0.749	0.000
O4	0.478	-0.766	0.000
C5	-0.512	-1.790	0.000
H6	0.703	2.493	0.000
H7	1.746	1.342	0.878
H8	1.746	1.342	-0.878
H9	0.032	-2.731	0.000
H10	-1.144	-1.716	0.885
H11	-1.144	-1.716	-0.885

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.4982	2.4055	2.3429	3.6609	1.0858	1.0906	1.0906	4.3564	4.0196	4.0196
C2	1.4982		1.2013	1.3426	2.3361	2.1237	2.1324	2.1324	3.2200	2.6367	2.6367
O3	2.4055	1.2013		2.2399	2.6233	2.5618	3.1053	3.1053	3.6821	2.6185	2.6185
O4	2.3429	1.3426	2.2399		1.4247	3.2664	2.6120	2.6120	2.0150	2.0773	2.0773
C5	3.6609	2.3361	2.6233	1.4247		4.4523	3.9601	3.9601	1.0868	1.0900	1.0900
H6	1.0858	2.1237	2.5618	3.2664	4.4523		1.7839	1.7839	5.2667	4.6805	4.6805
H7	1.0906	2.1324	3.1053	2.6120	3.9601	1.7839		1.7563	4.5053	4.2072	4.5618
H8	1.0906	2.1324	3.1053	2.6120	3.9601	1.7839	1.7563		4.5053	4.5618	4.2072
H9	4.3564	3.2200	3.6821	2.0150	1.0868	5.2667	4.5053	4.5053		1.7880	1.7880
H10	4.0196	2.6367	2.6185	2.0773	1.0900	4.6805	4.2072	4.5618	1.7880		1.7705
H11	4.0196	2.6367	2.6185	2.0773	1.0900	4.6805	4.5618	4.2072	1.7880	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.673	C1	C2	O4	111.008
C2	C1	H6	109.512	C2	C1	H7	109.917
C2	C1	H8	109.917	C2	O4	C5	115.142
O3	C2	O4	123.319	O4	C5	H9	105.922
O4	C5	H10	110.692	O4	C5	H11	110.692
H6	C1	H7	110.102	H6	C1	H8	110.102
H7	C1	H8	107.264	H9	C5	H10	110.456
H9	C5	H11	110.456	H10	C5	H11	108.618

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.280
2	C	0.282
3	O	-0.312
4	O	-0.215
5	C	-0.109
6	H	0.119
7	H	0.112
8	H	0.112
9	H	0.105
10	H	0.093
11	H	0.093

	x	y	z	Total
	1.611	-0.925	0.000	1.857
CHELPG
AIM
ESP

	x	y	z
x	6.524	0.472	0.000
y	0.472	7.397	0.000
z	0.000	0.000	4.981

<r²>	118.837
(<r²>)^1/2	10.901

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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