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	hartrees
Energy at 0K	-268.388483
Energy at 298.15K	-268.395187
Nuclear repulsion energy	180.522310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3057	8.34
2	A'	3179	3053	17.77
3	A'	3074	2952	30.11
4	A'	3072	2950	1.09
5	A'	1835	1762	222.40
6	A'	1526	1465	7.89
7	A'	1502	1442	15.64
8	A'	1494	1435	9.31
9	A'	1422	1365	44.43
10	A'	1291	1240	337.34
11	A'	1220	1171	1.34
12	A'	1088	1045	70.14
13	A'	996	956	1.45
14	A'	865	831	16.83
15	A'	645	620	5.91
16	A'	422	405	6.30
17	A'	283	271	12.00
18	A"	3147	3022	23.86
19	A"	3134	3010	6.49
20	A"	1513	1453	6.59
21	A"	1505	1446	6.68
22	A"	1185	1138	0.99
23	A"	1077	1034	8.11
24	A"	605	581	6.19
25	A"	180	173	6.54
26	A"	130	125	0.22
27	A"	52	50	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.133	1.493	0.000
C2	0.000	0.494	0.000
O3	-1.181	0.764	0.000
O4	0.476	-0.774	0.000
C5	-0.523	-1.805	0.000
H6	0.725	2.504	0.000
H7	1.765	1.346	0.882
H8	1.765	1.346	-0.882
H9	0.027	-2.747	0.000
H10	-1.155	-1.730	0.889
H11	-1.155	-1.730	-0.889

	C1	C2	O3	O4	C5	H6	H7	H8	H9	H10	H11
C1		1.5110	2.4262	2.3598	3.6905	1.0905	1.0949	1.0949	4.3814	4.0516	4.0516
C2	1.5110		1.2113	1.3539	2.3574	2.1370	2.1495	2.1495	3.2404	2.6589	2.6589
O3	2.4262	1.2113		2.2606	2.6518	2.5805	3.1297	3.1297	3.7126	2.6478	2.6478
O4	2.3598	1.3539	2.2606		1.4361	3.2870	2.6329	2.6329	2.0235	2.0898	2.0898
C5	3.6905	2.3574	2.6518	1.4361		4.4860	3.9928	3.9928	1.0906	1.0935	1.0935
H6	1.0905	2.1370	2.5805	3.2870	4.4860		1.7892	1.7892	5.2967	4.7172	4.7172
H7	1.0949	2.1495	3.1297	2.6329	3.9928	1.7892		1.7643	4.5330	4.2415	4.5965
H8	1.0949	2.1495	3.1297	2.6329	3.9928	1.7892	1.7643		4.5330	4.5965	4.2415
H9	4.3814	3.2404	3.7126	2.0235	1.0906	5.2967	4.5330	4.5330		1.7950	1.7950
H10	4.0516	2.6589	2.6478	2.0898	1.0935	4.7172	4.2415	4.5965	1.7950		1.7781
H11	4.0516	2.6589	2.6478	2.0898	1.0935	4.7172	4.5965	4.2415	1.7950	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.704	C1	C2	O4	110.799
C2	C1	H6	109.402	C2	C1	H7	110.126
C2	C1	H8	110.126	C2	O4	C5	115.298
O3	C2	O4	123.497	O4	C5	H9	105.600
O4	C5	H10	110.677	O4	C5	H11	110.677
H6	C1	H7	109.908	H6	C1	H8	109.908
H7	C1	H8	107.349	H9	C5	H10	110.540
H9	C5	H11	110.540	H10	C5	H11	108.794

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	-0.522	-0.409	-0.533
2	C	0.596	0.113	0.146
3	O	-0.466	0.117	0.149
4	O	-0.439	0.117	0.149
5	C	-0.217	0.022	0.056
6	H	0.183	0.022	0.056
7	H	0.182	0.116	-0.010
8	H	0.182	-0.417	-0.401
9	H	0.163	-0.529	-0.529
10	H	0.170	0.777	0.807
11	H	0.170	0.072	0.108

	x	y	z	Total
	1.494	-0.974	0.000	1.784
CHELPG	-2.323	-3.788	0.000	4.444
AIM
ESP	-2.329	-3.796	0.000	4.453

	x	y	z
x	5.338	-0.192	0.000
y	-0.192	7.024	0.000
z	0.000	0.000	4.154

<r²>	119.112
(<r²>)^1/2	10.914

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

using model chemistry: B3LYP/6-31G*

States and conformations

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