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	hartrees
Energy at 0K	-268.293510
Energy at 298.15K	-268.300041
Nuclear repulsion energy	182.067763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3084	3.76
2	A'	3192	3068	13.67
3	A'	3078	2958	2.23
4	A'	3065	2946	28.63
5	A'	1857	1785	240.20
6	A'	1469	1412	5.27
7	A'	1447	1390	53.41
8	A'	1433	1378	13.92
9	A'	1374	1320	103.50
10	A'	1286	1236	268.74
11	A'	1187	1141	2.80
12	A'	1095	1053	57.85
13	A'	982	944	1.75
14	A'	877	843	16.43
15	A'	651	625	7.23
16	A'	416	399	6.03
17	A'	277	267	11.68
18	A"	3159	3037	3.26
19	A"	3151	3028	19.56
20	A"	1441	1385	15.42
21	A"	1440	1384	0.76
22	A"	1158	1113	0.99
23	A"	1046	1006	8.46
24	A"	603	579	4.27
25	A"	179	172	6.29
26	A"	54	52	0.19
27	A"	32	31	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.113	1.494	0.000
C2	0.000	0.489	0.000
O3	-1.180	0.738	0.000
O4	0.486	-0.767	0.000
C5	-0.510	-1.787	0.000
H6	0.694	2.504	0.000
H7	1.748	1.348	0.884
H8	1.748	1.348	-0.884
H9	0.034	-2.736	0.000
H10	-1.147	-1.708	0.890
H11	-1.147	-1.708	-0.890

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.4994	2.4144	2.3465	3.6603	1.0932	1.0979	1.0979	4.3662	4.0195	4.0195
C2	1.4994		1.2060	1.3474	2.3325	2.1307	2.1386	2.1386	3.2261	2.6340	2.6340
O3	2.4144	1.2060		2.2457	2.6125	2.5748	3.1186	3.1186	3.6807	2.6033	2.6033
O4	2.3465	1.3474	2.2457		1.4254	3.2776	2.6166	2.6166	2.0208	2.0851	2.0851
C5	3.6603	2.3325	2.6125	1.4254		4.4563	3.9630	3.9630	1.0943	1.0982	1.0982
H6	1.0932	2.1307	2.5748	3.2776	4.4563		1.7965	1.7965	5.2819	4.6822	4.6822
H7	1.0979	2.1386	3.1186	2.6166	3.9630	1.7965		1.7672	4.5170	4.2099	4.5684
H8	1.0979	2.1386	3.1186	2.6166	3.9630	1.7965	1.7672		4.5170	4.5684	4.2099
H9	4.3662	3.2261	3.6807	2.0208	1.0943	5.2819	4.5170	4.5170		1.8019	1.8019
H10	4.0195	2.6340	2.6033	2.0851	1.0982	4.6822	4.2099	4.5684	1.8019		1.7808
H11	4.0195	2.6340	2.6033	2.0851	1.0982	4.6822	4.5684	4.2099	1.8019	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.018	C1	C2	O4	110.914
C2	C1	H6	109.539	C2	C1	H7	109.886
C2	C1	H8	109.886	C2	O4	C5	114.506
O3	C2	O4	123.069	O4	C5	H9	105.886
O4	C5	H10	110.764	O4	C5	H11	110.764
H6	C1	H7	110.154	H6	C1	H8	110.154
H7	C1	H8	107.193	H9	C5	H10	110.541
H9	C5	H11	110.541	H10	C5	H11	108.352

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

using model chemistry: B1B95/cc-pVDZ

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	-0.011
2	C	0.125
3	O	-0.255
4	O	-0.275
5	C	0.093
6	H	0.056
7	H	0.064
8	H	0.064
9	H	0.044
10	H	0.048
11	H	0.048

	x	y	z	Total
	1.490	-0.866	0.000	1.723
CHELPG
AIM
ESP

	x	y	z
x	5.919	0.449	0.000
y	0.449	6.776	0.000
z	0.000	0.000	4.376

<r²>	118.796
(<r²>)^1/2	10.899

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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