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	hartrees
Energy at 0K	-268.284853
Energy at 298.15K	-268.291607
HF Energy	-267.966938
Nuclear repulsion energy	181.749875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3059	6.50
2	A'	3184	3055	13.32
3	A'	3078	2953	6.81
4	A'	3075	2951	24.11
5	A'	1798	1725	224.81
6	A'	1516	1454	8.68
7	A'	1487	1427	20.09
8	A'	1483	1422	10.30
9	A'	1409	1351	48.22
10	A'	1278	1226	326.54
11	A'	1218	1169	1.19
12	A'	1081	1037	78.30
13	A'	993	952	1.73
14	A'	860	825	20.07
15	A'	647	621	5.69
16	A'	425	408	5.96
17	A'	286	274	11.79
18	A"	3152	3024	19.54
19	A"	3144	3016	4.85
20	A"	1500	1439	9.08
21	A"	1493	1432	6.39
22	A"	1187	1138	1.32
23	A"	1076	1032	5.69
24	A"	611	586	5.21
25	A"	180	173	6.27
26	A"	139	133	0.49
27	A"	45	44	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.130	1.469	0.000
C2	0.000	0.495	0.000
O3	-1.177	0.771	0.000
O4	0.477	-0.773	0.000
C5	-0.522	-1.788	0.000
H6	0.737	2.480	0.000
H7	1.754	1.319	0.879
H8	1.754	1.319	-0.879
H9	0.003	-2.739	0.000
H10	-1.152	-1.708	0.883
H11	-1.152	-1.708	-0.883

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.4917	2.4104	2.3354	3.6519	1.0848	1.0884	1.0884	4.3557	4.0097	4.0097
C2	1.4917		1.2090	1.3556	2.3422	2.1173	2.1279	2.1279	3.2337	2.6379	2.6379
O3	2.4104	1.2090		2.2635	2.6421	2.5660	3.1088	3.1088	3.7029	2.6314	2.6314
O4	2.3354	1.3556	2.2635		1.4240	3.2638	2.6038	2.6038	2.0215	2.0754	2.0754
C5	3.6519	2.3422	2.6421	1.4240		4.4500	3.9503	3.9503	1.0855	1.0878	1.0878
H6	1.0848	2.1173	2.5660	3.2638	4.4500		1.7764	1.7764	5.2699	4.6781	4.6781
H7	1.0884	2.1279	3.1088	2.6038	3.9503	1.7764		1.7580	4.5055	4.1958	4.5507
H8	1.0884	2.1279	3.1088	2.6038	3.9503	1.7764	1.7580		4.5055	4.5507	4.1958
H9	4.3557	3.2337	3.7029	2.0215	1.0855	5.2699	4.5055	4.5055		1.7824	1.7824
H10	4.0097	2.6379	2.6314	2.0754	1.0878	4.6781	4.1958	4.5507	1.7824		1.7654
H11	4.0097	2.6379	2.6314	2.0754	1.0878	4.6781	4.5507	4.1958	1.7824	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.057	C1	C2	O4	110.120
C2	C1	H6	109.512	C2	C1	H7	110.142
C2	C1	H8	110.142	C2	O4	C5	114.824
O3	C2	O4	123.822	O4	C5	H9	106.542
O4	C5	H10	110.723	O4	C5	H11	110.723
H6	C1	H7	109.649	H6	C1	H8	109.649
H7	C1	H8	107.724	H9	C5	H10	110.189
H9	C5	H11	110.189	H10	C5	H11	108.477

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

using model chemistry: B2PLYP/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	-0.285
2	C	0.349
3	O	-0.354
4	O	-0.274
5	C	-0.089
6	H	0.123
7	H	0.114
8	H	0.114
9	H	0.110
10	H	0.097
11	H	0.097

	x	y	z
x	6.524	0.445	0.000
y	0.445	7.408	0.000
z	0.000	0.000	4.957

<r²>	119.723
(<r²>)^1/2	10.942

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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