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	hartrees
Energy at 0K	-264.791174
Energy at 298.15K	-264.797600
Nuclear repulsion energy	177.070270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3525	3113	0.59
2	A	3503	3093	0.45
3	A	3479	3072	0.37
4	A	3439	3036	2.34
5	A	3337	2947	1.98
6	A	3282	2898	4.49
7	A	1915	1691	66.50
8	A	1654	1460	9.49
9	A	1652	1459	6.55
10	A	1651	1458	5.31
11	A	1636	1445	4.60
12	A	1570	1387	2.75
13	A	1530	1351	8.06
14	A	1323	1168	212.15
15	A	1238	1093	0.55
16	A	1186	1048	0.47
17	A	1156	1021	6.13
18	A	1105	975	8.06
19	A	1045	922	9.31
20	A	869	767	5.36
21	A	621	548	5.92
22	A	553	488	2.68
23	A	404	357	3.29
24	A	280	247	6.00
25	A	187	165	2.23
26	A	167	148	2.25
27	A	55	49	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.849	-0.499	0.000
C2	0.466	0.197	-0.000
O3	0.227	1.418	-0.000
O4	-0.546	-0.803	-0.000
C5	-1.872	-0.171	0.000
H6	2.641	0.260	-0.014
H7	1.960	-1.122	0.898
H8	1.949	-1.145	-0.883
H9	-2.606	-0.995	-0.000
H10	-2.025	0.459	0.897
H11	-2.026	0.460	-0.896

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5486	2.5117	2.4138	3.7351	1.0970	1.0988	1.0988	4.4823	4.0904	4.0910
C2	1.5486		1.2444	1.4219	2.3661	2.1760	2.1864	2.1866	3.2946	2.6605	2.6605
O3	2.5117	1.2444		2.3513	2.6323	2.6776	3.2038	3.2121	3.7211	2.6069	2.6066
O4	2.4138	1.4219	2.3513		1.4687	3.3589	2.6807	2.6684	2.0691	2.1414	2.1417
C5	3.7351	2.3661	2.6323	1.4687		4.5330	4.0485	4.0407	1.1034	1.1065	1.1069
H6	1.0970	2.1760	2.6776	3.3589	4.5330		1.7907	1.7912	5.3945	4.7582	4.7534
H7	1.0988	2.1864	3.2038	2.6807	4.0485	1.7907		1.7816	4.6547	4.2871	4.6483
H8	1.0988	2.1866	3.2121	2.6684	4.0407	1.7912	1.7816		4.6421	4.6407	4.2868
H9	4.4823	3.2946	3.7211	2.0691	1.1034	5.3945	4.6547	4.6421		1.8042	1.8044
H10	4.0904	2.6605	2.6069	2.1414	1.1065	4.7582	4.2871	4.6407	1.8042		1.7928
H11	4.0910	2.6605	2.6066	2.1417	1.1069	4.7534	4.6483	4.2868	1.8044	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.786	C1	C2	O4	108.621
C2	C1	H6	109.488	C2	C1	H7	110.190
C2	C1	H8	110.208	C2	O4	C5	109.871
O3	C2	O4	123.593	O4	C5	H9	106.240
O4	C5	H10	111.743	O4	C5	H11	111.743
H6	C1	H7	109.280	H6	C1	H8	109.321
H7	C1	H8	108.330	H9	C5	H10	109.454
H9	C5	H11	109.436	H10	C5	H11	108.187

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

using model chemistry: B1B95/STO-3G

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	-0.251
2	C	0.217
3	O	-0.218
4	O	-0.176
5	C	-0.135
6	H	0.095
7	H	0.096
8	H	0.096
9	H	0.093
10	H	0.091
11	H	0.091

	x	y	z	Total
	-0.241	-0.907	0.001	0.939
CHELPG
AIM
ESP

	x	y	z
x	4.251	0.119	0.001
y	0.119	3.334	-0.001
z	0.001	-0.001	1.968

<r²>	122.602
(<r²>)^1/2	11.073

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

using model chemistry: B1B95/STO-3G

States and conformations

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