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	hartrees
Energy at 0K	-268.298474
Energy at 298.15K	-268.304971
HF Energy	-268.298474
Nuclear repulsion energy	179.142323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3075	10.33
2	A'	3095	3070	19.05
3	A'	2992	2968	20.91
4	A'	2991	2967	13.36
5	A'	1754	1740	189.59
6	A'	1485	1473	7.44
7	A'	1466	1454	13.54
8	A'	1445	1433	5.03
9	A'	1377	1366	23.24
10	A'	1215	1205	291.40
11	A'	1176	1167	1.90
12	A'	1027	1019	89.16
13	A'	953	945	1.82
14	A'	817	810	17.98
15	A'	619	614	3.82
16	A'	408	405	5.57
17	A'	272	270	10.91
18	A"	3059	3034	26.57
19	A"	3048	3023	8.41
20	A"	1471	1459	7.65
21	A"	1469	1457	4.09
22	A"	1143	1134	0.61
23	A"	1041	1033	6.40
24	A"	580	575	4.40
25	A"	176	174	6.04
26	A"	115	114	0.16
27	A"	23	23	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.165	1.471	0.000
C2	0.000	0.505	0.000
O3	-1.187	0.809	0.000
O4	0.467	-0.789	0.000
C5	-0.540	-1.815	0.000
H6	0.787	2.502	0.000
H7	1.799	1.315	0.888
H8	1.799	1.315	-0.888
H9	-0.008	-2.778	0.000
H10	-1.183	-1.740	0.893
H11	-1.183	-1.740	-0.893

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5127	2.4430	2.3648	3.7018	1.0983	1.1027	1.1027	4.4071	4.0759	4.0759
C2	1.5127		1.2255	1.3762	2.3826	2.1463	2.1638	2.1638	3.2829	2.6899	2.6899
O3	2.4430	1.2255		2.3006	2.7030	2.6007	3.1565	3.1565	3.7757	2.7009	2.7009
O4	2.3648	1.3762	2.3006		1.4383	3.3067	2.6438	2.6438	2.0446	2.1032	2.1032
C5	3.7018	2.3826	2.7030	1.4383		4.5167	4.0076	4.0076	1.0998	1.1024	1.1024
H6	1.0983	2.1463	2.6007	3.3067	4.5167		1.7952	1.7952	5.3392	4.7613	4.7613
H7	1.1027	2.1638	3.1565	2.6438	4.0076	1.7952		1.7765	4.5612	4.2687	4.6254
H8	1.1027	2.1638	3.1565	2.6438	4.0076	1.7952	1.7765		4.5612	4.6254	4.2687
H9	4.4071	3.2829	3.7757	2.0446	1.0998	5.3392	4.5612	4.5612		1.8037	1.8037
H10	4.0759	2.6899	2.7009	2.1032	1.1024	4.7613	4.2687	4.6254	1.8037		1.7858
H11	4.0759	2.6899	2.7009	2.1032	1.1024	4.7613	4.6254	4.2687	1.8037	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.984	C1	C2	O4	109.798
C2	C1	H6	109.553	C2	C1	H7	110.672
C2	C1	H8	110.672	C2	O4	C5	115.656
O3	C2	O4	124.219	O4	C5	H9	106.569
O4	C5	H10	111.060	O4	C5	H11	111.060
H6	C1	H7	109.291	H6	C1	H8	109.291
H7	C1	H8	107.319	H9	C5	H10	109.985
H9	C5	H11	109.985	H10	C5	H11	108.187

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

using model chemistry: BLYP/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	-0.480
2	C	0.555
3	O	-0.438
4	O	-0.400
5	C	-0.196
6	H	0.166
7	H	0.166
8	H	0.166
9	H	0.148
10	H	0.157
11	H	0.157

	x	y	z	Total
	1.415	-0.956	0.000	1.708
CHELPG
AIM
ESP

	x	y	z
x	5.989	0.407	0.000
y	0.407	6.972	0.000
z	0.000	0.000	4.298

<r²>	122.402
(<r²>)^1/2	11.064

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

using model chemistry: BLYP/6-31G*

States and conformations

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