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	hartrees
Energy at 0K	-266.950205
Energy at 298.15K	-266.957283
HF Energy	-266.950205
Nuclear repulsion energy	183.738124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	2987	14.48
2	A'	3292	2984	23.47
3	A'	3200	2901	38.56
4	A'	3190	2891	4.29
5	A'	1975	1790	358.76
6	A'	1625	1473	6.94
7	A'	1613	1462	27.05
8	A'	1586	1437	13.65
9	A'	1535	1392	80.18
10	A'	1412	1280	428.41
11	A'	1329	1204	5.55
12	A'	1192	1080	81.68
13	A'	1071	971	4.64
14	A'	942	854	17.91
15	A'	695	630	10.87
16	A'	455	412	7.74
17	A'	303	274	13.88
18	A"	3272	2966	30.30
19	A"	3249	2945	11.08
20	A"	1613	1462	7.64
21	A"	1597	1447	6.44
22	A"	1291	1170	3.39
23	A"	1174	1064	9.04
24	A"	672	609	11.75
25	A"	189	171	5.17
26	A"	161	146	2.67
27	A"	90	81	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.126	1.460	0.000
C2	0.000	0.489	0.000
O3	-1.148	0.768	0.000
O4	0.452	-0.761	0.000
C5	-0.521	-1.782	0.000
H6	0.737	2.466	0.000
H7	1.741	1.303	0.875
H8	1.741	1.303	-0.875
H9	0.011	-2.720	0.000
H10	-1.144	-1.708	0.878
H11	-1.144	-1.708	-0.878

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.4870	2.3771	2.3208	3.6358	1.0782	1.0816	1.0816	4.3267	3.9949	3.9949
C2	1.4870		1.1819	1.3284	2.3292	2.1104	2.1119	2.1119	3.2090	2.6276	2.6276
O3	2.3771	1.1819		2.2130	2.6259	2.5375	3.0660	3.0660	3.6760	2.6270	2.6270
O4	2.3208	1.3284	2.2130		1.4099	3.2392	2.5856	2.5856	2.0088	2.0529	2.0529
C5	3.6358	2.3292	2.6259	1.4099		4.4300	3.9234	3.9234	1.0786	1.0791	1.0791
H6	1.0782	2.1104	2.5375	3.2392	4.4300		1.7684	1.7684	5.2370	4.6618	4.6618
H7	1.0816	2.1119	3.0660	2.5856	3.9234	1.7684		1.7510	4.4659	4.1698	4.5233
H8	1.0816	2.1119	3.0660	2.5856	3.9234	1.7684	1.7510		4.4659	4.5233	4.1698
H9	4.3267	3.2090	3.6760	2.0088	1.0786	5.2370	4.4659	4.4659		1.7687	1.7687
H10	3.9949	2.6276	2.6270	2.0529	1.0791	4.6618	4.1698	4.5233	1.7687		1.7552
H11	3.9949	2.6276	2.6270	2.0529	1.0791	4.6618	4.5233	4.1698	1.7687	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.527	C1	C2	O4	110.915
C2	C1	H6	109.684	C2	C1	H7	109.600
C2	C1	H8	109.600	C2	O4	C5	116.522
O3	C2	O4	123.557	O4	C5	H9	106.901
O4	C5	H10	110.431	O4	C5	H11	110.431
H6	C1	H7	109.927	H6	C1	H8	109.927
H7	C1	H8	108.081	H9	C5	H10	110.117
H9	C5	H11	110.117	H10	C5	H11	108.835

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

using model chemistry: HF/Def2TZVPP

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	-0.197
2	C	0.522
3	O	-0.463
4	O	-0.377
5	C	0.013
6	H	0.102
7	H	0.079
8	H	0.079
9	H	0.086
10	H	0.078
11	H	0.078

	x	y	z	Total
	1.796	-1.048	0.000	2.079
CHELPG
AIM
ESP

	x	y	z
x	6.157	0.274	0.000
y	0.274	6.662	0.000
z	0.000	0.000	4.838

<r²>	118.311
(<r²>)^1/2	10.877

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

using model chemistry: HF/Def2TZVPP

States and conformations

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