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	hartrees
Energy at 0K	-307.504035
Energy at 298.15K
HF Energy	-307.504035
Nuclear repulsion energy	237.698861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3106	3083	10.59	71.79	0.67	0.80
2	A'	3052	3029	30.24	78.12	0.73	0.84
3	A'	2996	2973	15.00	90.80	0.09	0.16
4	A'	2992	2970	2.63	145.70	0.01	0.02
5	A'	2981	2958	20.55	114.12	0.03	0.05
6	A'	1654	1641	156.77	1.83	0.31	0.48
7	A'	1517	1505	6.14	2.41	0.69	0.81
8	A'	1504	1492	3.94	28.32	0.75	0.86
9	A'	1478	1467	20.83	18.73	0.73	0.84
10	A'	1424	1413	5.82	8.32	0.62	0.76
11	A'	1401	1391	22.62	7.82	0.63	0.77
12	A'	1370	1359	4.02	5.56	0.75	0.86
13	A'	1199	1190	311.26	0.97	0.35	0.52
14	A'	1114	1106	4.95	6.22	0.23	0.38
15	A'	1005	997	151.72	3.05	0.40	0.57
16	A'	998	990	2.90	1.75	0.59	0.74
17	A'	889	882	45.68	1.29	0.23	0.38
18	A'	782	776	7.77	14.89	0.29	0.44
19	A'	604	600	3.89	11.00	0.35	0.51
20	A'	409	406	0.70	0.96	0.58	0.73
21	A'	346	343	8.79	4.71	0.36	0.53
22	A'	179	177	5.47	0.38	0.65	0.79
23	A"	3071	3048	48.35	16.13	0.75	0.86
24	A"	3055	3032	8.47	63.49	0.75	0.86
25	A"	3039	3015	5.54	94.25	0.75	0.86
26	A"	1494	1483	6.44	24.60	0.75	0.86
27	A"	1483	1472	10.32	21.02	0.75	0.86
28	A"	1262	1252	0.00	13.33	0.75	0.86
29	A"	1148	1139	4.53	5.25	0.75	0.86
30	A"	1058	1050	7.29	0.83	0.75	0.86
31	A"	815	808	1.51	0.08	0.75	0.86
32	A"	565	561	4.06	1.57	0.75	0.86
33	A"	250	248	1.62	0.01	0.75	0.86
34	A"	148	147	6.10	0.01	0.75	0.86
35	A"	40	39	0.01	0.54	0.75	0.86
36	A"	26	25	1.32	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.355	0.032	0.000
C2	-0.948	-0.536	0.000
O3	0.000	0.496	0.000
O4	-0.639	-1.745	0.000
C5	1.445	0.071	0.000
C6	2.275	1.354	0.000
H7	-3.080	-0.792	0.000
H8	-2.512	0.667	0.888
H9	-2.512	0.667	-0.888
H10	1.620	-0.551	0.892
H11	1.620	-0.551	-0.892
H12	3.350	1.103	0.000
H13	2.060	1.962	-0.893
H14	2.060	1.962	0.893

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5173	2.4000	2.4701	3.7998	4.8149	1.0976	1.1025	1.1025	4.1152	4.1152	5.8046	4.9006	4.9006
C2	1.5173		1.4006	1.2479	2.4683	3.7358	2.1478	2.1632	2.1632	2.7183	2.7183	4.5997	4.0105	4.0105
O3	2.4000	1.4006		2.3296	1.5058	2.4316	3.3384	2.6695	2.6695	2.1251	2.1251	3.4048	2.6820	2.6820
O4	2.4701	1.2479	2.3296		2.7639	4.2533	2.6208	3.1796	3.1796	2.7060	2.7060	4.9013	4.6714	4.6714
C5	3.7998	2.4683	1.5058	2.7639		1.5278	4.6066	4.0983	4.0983	1.1019	1.1019	2.1669	2.1797	2.1797
C6	4.8149	3.7358	2.4316	4.2533	1.5278		5.7691	4.9167	4.9167	2.2032	2.2032	1.1037	1.1018	1.1018
H7	1.0976	2.1478	3.3384	2.6208	4.6066	5.7691		1.7994	1.7994	4.7902	4.7902	6.7037	5.8996	5.8996
H8	1.1025	2.1632	2.6695	3.1796	4.0983	4.9167	1.7994		1.7758	4.3074	4.6607	5.9447	5.0748	4.7520
H9	1.1025	2.1632	2.6695	3.1796	4.0983	4.9167	1.7994	1.7758		4.6607	4.3074	5.9447	4.7520	5.0748
H10	4.1152	2.7183	2.1251	2.7060	1.1019	2.2032	4.7902	4.3074	4.6607		1.7843	2.5548	3.1141	2.5514
H11	4.1152	2.7183	2.1251	2.7060	1.1019	2.2032	4.7902	4.6607	4.3074	1.7843		2.5548	2.5514	3.1141
H12	5.8046	4.5997	3.4048	4.9013	2.1669	1.1037	6.7037	5.9447	5.9447	2.5548	2.5548		1.7884	1.7884
H13	4.9006	4.0105	2.6820	4.6714	2.1797	1.1018	5.8996	5.0748	4.7520	3.1141	2.5514	1.7884		1.7866
H14	4.9006	4.0105	2.6820	4.6714	2.1797	1.1018	5.8996	4.7520	5.0748	2.5514	3.1141	1.7884	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.613	C1	C2	O4	126.304
C2	C1	H7	109.400	C2	C1	H8	110.318
C2	C1	H9	110.318	C2	O3	C5	116.215
O3	C2	O4	123.083	O3	C5	C6	106.553
O3	C5	H10	108.164	O3	C5	H11	108.164
C5	C6	H12	109.811	C5	C6	H13	110.939
C5	C6	H14	110.939	C6	C5	H10	112.819
C6	C5	H11	112.819	H7	C1	H8	109.747
H7	C1	H9	109.747	H8	C1	H9	107.285
H10	C5	H11	108.128	H12	C6	H13	108.365
H12	C6	H14	108.365	H13	C6	H14	108.341

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)

using model chemistry: BLYP/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
1	C	-0.409
2	C	0.454
3	O	-0.449
4	O	-0.394
5	C	-0.011
6	C	-0.374
7	H	0.157
8	H	0.161
9	H	0.161
10	H	0.147
11	H	0.147
12	H	0.128
13	H	0.141
14	H	0.141

	x	y	z	Total
	0.441	1.914	0.000	1.964
CHELPG
AIM
ESP

	x	y	z
x	9.149	0.618	0.000
y	0.618	7.610	0.000
z	0.000	0.000	5.524

<r²>	210.006
(<r²>)^1/2	14.492

All results from a given calculation for C4H8O2 (Ethyl acetate)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)