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	hartrees
Energy at 0K	-52.449828
Energy at 298.15K	-52.456387
Nuclear repulsion energy	98.921384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3079	20.92
2	A'	3151	3070	12.25
3	A'	3023	2946	7.22
4	A'	3019	2942	31.95
5	A'	1670	1627	200.97
6	A'	1504	1466	9.49
7	A'	1494	1456	28.21
8	A'	1465	1428	15.08
9	A'	1426	1390	32.84
10	A'	1251	1219	319.61
11	A'	1188	1158	2.99
12	A'	1051	1024	89.98
13	A'	969	944	12.88
14	A'	799	778	22.58
15	A'	615	600	8.04
16	A'	405	395	5.44
17	A'	259	253	15.33
18	A"	3120	3041	33.48
19	A"	3105	3026	12.09
20	A"	1494	1456	16.28
21	A"	1492	1454	7.18
22	A"	1150	1121	0.53
23	A"	1080	1052	7.37
24	A"	574	560	7.05
25	A"	176	171	12.20
26	A"	96	94	0.36
27	A"	48	47	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.139	1.541	0.000
C2	0.000	0.535	0.000
O3	-1.221	0.799	0.000
O4	0.482	-0.775	0.000
C5	-0.530	-1.857	0.000
H6	0.727	2.551	0.000
H7	1.769	1.392	0.884
H8	1.769	1.392	-0.884
H9	0.050	-2.781	0.000
H10	-1.158	-1.784	0.894
H11	-1.158	-1.784	-0.894

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5198	2.4744	2.4071	3.7859	1.0914	1.0960	1.0960	4.4562	4.1392	4.1392
C2	1.5198		1.2497	1.3956	2.4500	2.1435	2.1557	2.1557	3.3155	2.7420	2.7420
O3	2.4744	1.2497		2.3196	2.7447	2.6202	3.1746	3.1746	3.7988	2.7344	2.7344
O4	2.4071	1.3956	2.3196		1.4821	3.3351	2.6708	2.6708	2.0515	2.1235	2.1235
C5	3.7859	2.4500	2.7447	1.4821		4.5841	4.0775	4.0775	1.0907	1.0948	1.0948
H6	1.0914	2.1435	2.6202	3.3351	4.5841		1.7925	1.7925	5.3744	4.8114	4.8114
H7	1.0960	2.1557	3.1746	2.6708	4.0775	1.7925		1.7683	4.5982	4.3196	4.6712
H8	1.0960	2.1557	3.1746	2.6708	4.0775	1.7925	1.7683		4.5982	4.6712	4.3196
H9	4.4562	3.3155	3.7988	2.0515	1.0907	5.3744	4.5982	4.5982		1.8034	1.8034
H10	4.1392	2.7420	2.7344	2.1235	1.0948	4.8114	4.3196	4.6712	1.8034		1.7876
H11	4.1392	2.7420	2.7344	2.1235	1.0948	4.8114	4.6712	4.3196	1.8034	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.338	C1	C2	O4	111.230
C2	C1	H6	109.248	C2	C1	H7	109.941
C2	C1	H8	109.941	C2	O4	C5	116.687
O3	C2	O4	122.432	O4	C5	H9	104.732
O4	C5	H10	110.078	O4	C5	H11	110.078
H6	C1	H7	110.068	H6	C1	H8	110.068
H7	C1	H8	107.559	H9	C5	H10	111.211
H9	C5	H11	111.211	H10	C5	H11	109.452

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

using model chemistry: B3LYP/CEP-121G

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	-0.578
2	C	0.184
3	O	-0.177
4	O	-0.214
5	C	-0.293
6	H	0.187
7	H	0.183
8	H	0.183
9	H	0.174
10	H	0.176
11	H	0.176

	x	y	z	Total
	1.594	-1.063	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	5.793	-0.188	0.000
y	-0.188	7.899	0.000
z	0.000	0.000	4.538

<r²>	103.126
(<r²>)^1/2	10.155

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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