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	hartrees
Energy at 0K	-266.594289
Energy at 298.15K	-266.600706
Nuclear repulsion energy	177.882118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3094	5.34
2	A	3114	3086	12.27
3	A	3074	3046	3.29
4	A	3063	3035	21.84
5	A	3010	2983	1.00
6	A	2994	2966	21.05
7	A	1720	1704	116.99
8	A	1515	1501	10.74
9	A	1495	1482	18.07
10	A	1493	1480	3.08
11	A	1483	1470	20.04
12	A	1434	1421	11.63
13	A	1386	1374	34.29
14	A	1193	1182	236.73
15	A	1138	1128	11.97
16	A	1118	1108	0.05
17	A	1057	1048	10.38
18	A	1012	1003	81.97
19	A	943	934	1.17
20	A	786	779	13.31
21	A	614	608	3.38
22	A	579	574	2.23
23	A	393	390	5.71
24	A	262	260	13.15
25	A	176	174	8.73
26	A	55	55	0.05
27	A	48	47	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.822	-0.518	-0.000
C2	-0.483	0.196	-0.000
O3	-0.260	1.411	-0.000
O4	0.535	-0.764	0.000
C5	1.898	-0.170	-0.000
H6	-2.632	0.224	-0.000
H7	-1.897	-1.166	-0.890
H8	-1.897	-1.165	0.890
H9	2.574	-1.035	-0.001
H10	2.050	0.457	-0.894
H11	2.051	0.456	0.895

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5175	2.4827	2.3699	3.7368	1.0981	1.1030	1.1030	4.4267	4.0924	4.0929
C2	1.5175		1.2358	1.3993	2.4096	2.1485	2.1549	2.1549	3.2959	2.6995	2.7002
O3	2.4827	1.2358		2.3161	2.6757	2.6523	3.1798	3.1796	3.7441	2.6551	2.6565
O4	2.3699	1.3993	2.3161		1.4872	3.3171	2.6204	2.6208	2.0572	2.1415	2.1415
C5	3.7368	2.4096	2.6757	1.4872		4.5471	4.0232	4.0235	1.0977	1.1023	1.1023
H6	1.0981	2.1485	2.6523	3.3171	4.5471		1.8060	1.8060	5.3559	4.7724	4.7732
H7	1.1030	2.1549	3.1798	2.6204	4.0232	1.8060		1.7803	4.5604	4.2676	4.6259
H8	1.1030	2.1549	3.1796	2.6208	4.0235	1.8060	1.7803		4.5611	4.6257	4.2677
H9	4.4267	3.2959	3.7441	2.0572	1.0977	5.3559	4.5604	4.5611		1.8157	1.8157
H10	4.0924	2.6995	2.6551	2.1415	1.1023	4.7724	4.2676	4.6257	1.8157		1.7888
H11	4.0929	2.7002	2.6565	2.1415	1.1023	4.7732	4.6259	4.2677	1.8157	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.478	C1	C2	O4	108.616
C2	C1	H6	109.410	C2	C1	H7	109.623
C2	C1	H8	109.622	C2	O4	C5	113.147
O3	C2	O4	122.907	O4	C5	H9	104.458
O4	C5	H10	110.711	O4	C5	H11	110.711
H6	C1	H7	110.272	H6	C1	H8	110.269
H7	C1	H8	107.623	H9	C5	H10	111.243
H9	C5	H11	111.239	H10	C5	H11	108.471

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

using model chemistry: PBEPBE/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	-0.672
2	C	0.573
3	O	-0.449
4	O	-0.446
5	C	-0.406
6	H	0.237
7	H	0.245
8	H	0.245
9	H	0.221
10	H	0.226
11	H	0.226

	x	y	z	Total
	0.341	-1.427	0.000	1.468
CHELPG
AIM
ESP

	x	y	z
x	6.757	-0.044	0.000
y	-0.044	5.383	0.000
z	0.000	0.000	3.815

<r²>	123.130
(<r²>)^1/2	11.096

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

using model chemistry: PBEPBE/3-21G

States and conformations

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