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	hartrees
Energy at 0K	-268.330756
Energy at 298.15K
HF Energy	-268.330756
Nuclear repulsion energy	180.739518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3068	8.85
2	A'	3101	3061	16.41
3	A'	2998	2959	7.03
4	A'	2994	2955	32.04
5	A'	1752	1729	249.41
6	A'	1468	1449	8.55
7	A'	1445	1426	18.08
8	A'	1438	1420	8.72
9	A'	1363	1345	29.49
10	A'	1214	1198	306.43
11	A'	1182	1166	0.95
12	A'	1031	1018	94.24
13	A'	958	945	1.17
14	A'	825	814	22.40
15	A'	628	620	3.37
16	A'	417	412	5.26
17	A'	277	273	11.73
18	A"	3067	3027	23.34
19	A"	3061	3021	7.02
20	A"	1454	1435	9.80
21	A"	1449	1430	5.74
22	A"	1147	1132	0.93
23	A"	1037	1024	4.99
24	A"	592	585	4.18
25	A"	174	172	6.16
26	A"	125	124	0.56
27	A"	35i	34i	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.140	1.489	0.000
C2	0.000	0.498	0.000
O3	-1.178	0.774	0.000
O4	0.474	-0.776	0.000
C5	-0.532	-1.811	0.000
H6	0.741	2.503	0.000
H7	1.770	1.336	0.881
H8	1.770	1.336	-0.881
H9	0.019	-2.752	0.000
H10	-1.161	-1.732	0.890
H11	-1.161	-1.732	-0.890

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5106	2.4255	2.3615	3.6998	1.0893	1.0941	1.0941	4.3867	4.0576	4.0576
C2	1.5106		1.2095	1.3597	2.3700	2.1369	2.1476	2.1476	3.2501	2.6673	2.6673
O3	2.4255	1.2095		2.2653	2.6651	2.5821	3.1277	3.1277	3.7238	2.6598	2.6598
O4	2.3615	1.3597	2.2653		1.4430	3.2898	2.6302	2.6302	2.0272	2.0924	2.0924
C5	3.6998	2.3700	2.6651	1.4430		4.4977	3.9974	3.9974	1.0899	1.0931	1.0931
H6	1.0893	2.1369	2.5821	3.2898	4.4977		1.7883	1.7883	5.3038	4.7267	4.7267
H7	1.0941	2.1476	3.1277	2.6302	3.9974	1.7883		1.7620	4.5333	4.2431	4.5980
H8	1.0941	2.1476	3.1277	2.6302	3.9974	1.7883	1.7620		4.5333	4.5980	4.2431
H9	4.3867	3.2501	3.7238	2.0272	1.0899	5.3038	4.5333	4.5333		1.7959	1.7959
H10	4.0576	2.6673	2.6598	2.0924	1.0931	4.7267	4.2431	4.5980	1.7959		1.7804
H11	4.0576	2.6673	2.6598	2.0924	1.0931	4.7267	4.5980	4.2431	1.7959	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.977	C1	C2	O4	110.081
C2	C1	H6	109.633	C2	C1	H7	110.378
C2	C1	H8	110.378	C2	O4	C5	115.810
O3	C2	O4	123.943	O4	C5	H9	106.499
O4	C5	H10	110.728	O4	C5	H11	110.728
H6	C1	H7	109.457	H6	C1	H8	109.457
H7	C1	H8	107.504	H9	C5	H10	110.182
H9	C5	H11	110.182	H10	C5	H11	108.523

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.277
2	C	0.683
3	O	-0.689
4	O	-0.533
5	C	0.048
6	H	0.139
7	H	0.136
8	H	0.136
9	H	0.113
10	H	0.122
11	H	0.122

	x	y	z	Total
	1.584	-0.987	0.000	1.866
CHELPG
AIM
ESP

	x	y	z
x	7.356	0.553	0.000
y	0.553	8.369	0.000
z	0.000	0.000	5.501

<r²>	121.099
(<r²>)^1/2	11.005

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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