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	hartrees
Energy at 0K	-266.794157
Energy at 298.15K	-266.800850
Nuclear repulsion energy	179.917256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3072	4.40
2	A	3205	3066	11.72
3	A	3162	3025	2.57
4	A	3157	3021	19.67
5	A	3096	2962	0.52
6	A	3085	2951	17.95
7	A	1796	1718	143.15
8	A	1561	1494	10.30
9	A	1542	1475	12.23
10	A	1536	1469	9.85
11	A	1523	1457	20.67
12	A	1490	1425	15.49
13	A	1436	1374	39.94
14	A	1262	1207	310.15
15	A	1185	1134	6.83
16	A	1164	1114	0.28
17	A	1098	1050	12.80
18	A	1071	1024	68.83
19	A	986	943	1.08
20	A	829	793	14.15
21	A	638	610	5.67
22	A	602	576	4.33
23	A	403	385	6.85
24	A	272	260	14.44
25	A	180	172	10.07
26	A	111	106	0.02
27	A	77	74	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.809	-0.510	-0.000
C2	-0.478	0.190	0.001
O3	-0.255	1.391	-0.000
O4	0.530	-0.747	0.000
C5	1.881	-0.171	-0.000
H6	-2.609	0.228	0.001
H7	-1.884	-1.149	-0.883
H8	-1.883	-1.152	0.881
H9	2.550	-1.026	-0.053
H10	2.014	0.490	-0.859
H11	2.052	0.406	0.911

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5035	2.4554	2.3515	3.7060	1.0879	1.0926	1.0925	4.3898	4.0445	4.0714
C2	1.5035		1.2219	1.3766	2.3870	2.1307	2.1328	2.1327	3.2636	2.6539	2.6977
O3	2.4554	1.2219		2.2777	2.6462	2.6254	3.1440	3.1453	3.7032	2.5884	2.6689
O4	2.3515	1.3766	2.2777		1.4687	3.2870	2.6022	2.6010	2.0393	2.1146	2.1148
C5	3.7060	2.3870	2.6462	1.4687		4.5076	3.9892	3.9889	1.0872	1.0914	1.0916
H6	1.0879	2.1307	2.6254	3.2870	4.5076		1.7896	1.7897	5.3090	4.7099	4.7519
H7	1.0926	2.1328	3.1440	2.6022	3.9892	1.7896		1.7640	4.5124	4.2293	4.5964
H8	1.0925	2.1327	3.1453	2.6010	3.9889	1.7897	1.7640		4.5323	4.5734	4.2323
H9	4.3898	3.2636	3.7032	2.0393	1.0872	5.3090	4.5124	4.5323		1.7985	1.7967
H10	4.0445	2.6539	2.5884	2.1146	1.0914	4.7099	4.2293	4.5734	1.7985		1.7720
H11	4.0714	2.6977	2.6689	2.1148	1.0916	4.7519	4.5964	4.2323	1.7967	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.263	C1	C2	O4	109.388
C2	C1	H6	109.571	C2	C1	H7	109.463
C2	C1	H8	109.458	C2	O4	C5	114.013
O3	C2	O4	122.350	O4	C5	H9	104.877
O4	C5	H10	110.515	O4	C5	H11	110.518
H6	C1	H7	110.323	H6	C1	H8	110.332
H7	C1	H8	107.662	H9	C5	H10	111.288
H9	C5	H11	111.101	H10	C5	H11	108.531

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

using model chemistry: B1B95/3-21G

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	-0.678
2	C	0.634
3	O	-0.485
4	O	-0.514
5	C	-0.386
6	H	0.243
7	H	0.251
8	H	0.251
9	H	0.226
10	H	0.230
11	H	0.229

	x	y	z	Total
	0.319	-1.486	-0.004	1.520
CHELPG
AIM
ESP

	x	y	z
x	6.274	-0.049	0.007
y	-0.049	5.211	0.003
z	0.007	0.003	3.723

<r²>	120.933
(<r²>)^1/2	10.997

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

using model chemistry: B1B95/3-21G

States and conformations

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