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	hartrees
Energy at 0K	-268.333241
Energy at 298.15K
HF Energy	-268.333241
Nuclear repulsion energy	180.670693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3070	9.30
2	A'	3103	3060	18.27
3	A'	3003	2961	5.75
4	A'	2996	2954	31.97
5	A'	1757	1732	225.12
6	A'	1469	1448	7.72
7	A'	1444	1424	16.47
8	A'	1436	1416	9.76
9	A'	1361	1342	33.09
10	A'	1215	1198	300.68
11	A'	1179	1162	1.40
12	A'	1030	1016	95.56
13	A'	957	944	1.21
14	A'	825	813	20.39
15	A'	628	619	3.50
16	A'	416	410	5.52
17	A'	276	272	11.12
18	A"	3069	3026	25.96
19	A"	3065	3022	7.37
20	A"	1452	1432	9.49
21	A"	1448	1428	4.57
22	A"	1145	1129	0.89
23	A"	1039	1024	5.30
24	A"	591	583	3.93
25	A"	172	170	5.83
26	A"	118	116	0.38
27	A"	36i	36i	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.141	1.488	0.000
C2	0.000	0.498	0.000
O3	-1.178	0.775	0.000
O4	0.477	-0.777	0.000
C5	-0.534	-1.809	0.000
H6	0.741	2.502	0.000
H7	1.771	1.334	0.881
H8	1.771	1.334	-0.881
H9	0.014	-2.752	0.000
H10	-1.164	-1.728	0.890
H11	-1.164	-1.728	-0.890

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5105	2.4264	2.3611	3.6985	1.0893	1.0942	1.0942	4.3877	4.0558	4.0558
C2	1.5105		1.2103	1.3619	2.3685	2.1360	2.1472	2.1472	3.2504	2.6653	2.6653
O3	2.4264	1.2103		2.2691	2.6634	2.5818	3.1283	3.1283	3.7230	2.6565	2.6565
O4	2.3611	1.3619	2.2691		1.4442	3.2897	2.6283	2.6283	2.0282	2.0946	2.0946
C5	3.6985	2.3685	2.6634	1.4442		4.4955	3.9958	3.9958	1.0901	1.0933	1.0933
H6	1.0893	2.1360	2.5818	3.2897	4.4955		1.7891	1.7891	5.3038	4.7235	4.7235
H7	1.0942	2.1472	3.1283	2.6283	3.9958	1.7891		1.7622	4.5341	4.2413	4.5961
H8	1.0942	2.1472	3.1283	2.6283	3.9958	1.7891	1.7622		4.5341	4.5961	4.2413
H9	4.3877	3.2504	3.7230	2.0282	1.0901	5.3038	4.5341	4.5341		1.7963	1.7963
H10	4.0558	2.6653	2.6565	2.0946	1.0933	4.7235	4.2413	4.5961	1.7963		1.7793
H11	4.0558	2.6653	2.6565	2.0946	1.0933	4.7235	4.5961	4.2413	1.7963	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.945	C1	C2	O4	109.914
C2	C1	H6	109.562	C2	C1	H7	110.372
C2	C1	H8	110.372	C2	O4	C5	115.538
O3	C2	O4	124.141	O4	C5	H9	106.446
O4	C5	H10	110.828	O4	C5	H11	110.828
H6	C1	H7	109.496	H6	C1	H8	109.496
H7	C1	H8	107.511	H9	C5	H10	110.163
H9	C5	H11	110.163	H10	C5	H11	108.415

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

using model chemistry: B97D3/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	-0.249
2	C	0.273
3	O	-0.299
4	O	-0.211
5	C	-0.082
6	H	0.105
7	H	0.098
8	H	0.098
9	H	0.095
10	H	0.086
11	H	0.086

	x	y	z	Total
	1.518	-0.966	0.000	1.800
CHELPG
AIM
ESP

	x	y	z
x	6.806	0.572	0.000
y	0.572	7.842	0.000
z	0.000	0.000	5.112

<r²>	120.920
(<r²>)^1/2	10.996

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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