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	hartrees
Energy at 0K	-307.618190
Energy at 298.15K
HF Energy	-307.618190
Nuclear repulsion energy	240.034844

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'	3093	3076	7.77	68.59	0.67	0.81
2	A'	3038	3022	27.29	83.98	0.70	0.82
3	A'	2985	2969	22.05	12.34	0.46	0.63
4	A'	2984	2968	0.26	256.33	0.02	0.03
5	A'	2972	2956	21.66	156.24	0.01	0.02
6	A'	1710	1701	261.39	8.53	0.24	0.39
7	A'	1479	1471	5.67	1.08	0.72	0.84
8	A'	1465	1457	3.47	12.61	0.73	0.84
9	A'	1440	1432	16.38	8.61	0.64	0.78
10	A'	1386	1378	6.79	3.99	0.75	0.86
11	A'	1362	1355	24.92	0.86	0.71	0.83
12	A'	1349	1342	8.12	3.23	0.75	0.86
13	A'	1198	1192	373.02	1.20	0.49	0.66
14	A'	1097	1091	7.99	6.71	0.13	0.24
15	A'	1008	1003	151.12	3.40	0.64	0.78
16	A'	977	972	2.78	1.42	0.26	0.42
17	A'	902	898	16.01	1.85	0.16	0.27
18	A'	814	810	10.70	9.06	0.27	0.43
19	A'	608	604	3.16	9.86	0.26	0.41
20	A'	416	414	0.91	0.62	0.61	0.76
21	A'	352	350	7.52	4.31	0.25	0.41
22	A'	184	183	5.69	0.36	0.54	0.70
23	A"	3051	3035	42.84	16.72	0.75	0.86
24	A"	3044	3028	6.41	62.83	0.75	0.86
25	A"	3023	3007	3.86	97.33	0.75	0.86
26	A"	1454	1447	7.44	9.36	0.75	0.86
27	A"	1445	1438	9.87	7.27	0.75	0.86
28	A"	1252	1245	0.65	8.18	0.75	0.86
29	A"	1140	1134	3.45	1.11	0.75	0.86
30	A"	1030	1025	4.57	0.01	0.75	0.86
31	A"	790	786	0.65	0.34	0.75	0.86
32	A"	582	579	3.90	0.91	0.75	0.86
33	A"	255	254	1.02	0.02	0.75	0.86
34	A"	150	149	5.11	0.03	0.75	0.86
35	A"	58	58	0.37	0.42	0.75	0.86
36	A"	22i	22i	0.40	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.341	0.028	0.000
C2	-0.926	-0.531	0.000
O3	0.000	0.484	0.000
O4	-0.628	-1.722	0.000
C5	1.414	0.074	0.000
C6	2.261	1.344	0.000
H7	-3.059	-0.801	0.000
H8	-2.500	0.661	0.887
H9	-2.500	0.661	-0.887
H10	1.594	-0.549	0.891
H11	1.594	-0.549	-0.891
H12	3.329	1.073	0.000
H13	2.060	1.956	-0.894
H14	2.060	1.956	0.894

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5214	2.3849	2.4484	3.7546	4.7860	1.0968	1.1016	1.1016	4.0755	4.0755	5.7655	4.8871	4.8871
C2	1.5214		1.3737	1.2275	2.4160	3.6971	2.1502	2.1648	2.1648	2.6727	2.6727	4.5471	3.9872	3.9872
O3	2.3849	1.3737		2.2935	1.4720	2.4187	3.3179	2.6588	2.6588	2.0980	2.0980	3.3808	2.6849	2.6849
O4	2.4484	1.2275	2.2935		2.7185	4.2124	2.5992	3.1574	3.1574	2.6659	2.6659	4.8446	4.6422	4.6422
C5	3.7546	2.4160	1.4720	2.7185		1.5273	4.5571	4.0557	4.0557	1.1015	1.1015	2.1608	2.1820	2.1820
C6	4.7860	3.6971	2.4187	4.2124	1.5273		5.7358	4.8906	4.8906	2.1958	2.1958	1.1025	1.1014	1.1014
H7	1.0968	2.1502	3.3179	2.5992	4.5571	5.7358		1.7994	1.7994	4.7441	4.7441	6.6572	5.8825	5.8825
H8	1.1016	2.1648	2.6588	3.1574	4.0557	4.8906	1.7994		1.7748	4.2692	4.6247	5.9108	5.0639	4.7404
H9	1.1016	2.1648	2.6588	3.1574	4.0557	4.8906	1.7994	1.7748		4.6247	4.2692	5.9108	4.7404	5.0639
H10	4.0755	2.6727	2.0980	2.6659	1.1015	2.1958	4.7441	4.2692	4.6247		1.7816	2.5366	3.1106	2.5479
H11	4.0755	2.6727	2.0980	2.6659	1.1015	2.1958	4.7441	4.6247	4.2692	1.7816		2.5366	2.5479	3.1106
H12	5.7655	4.5471	3.3808	4.8446	2.1608	1.1025	6.6572	5.9108	5.9108	2.5366	2.5366		1.7858	1.7858
H13	4.8871	3.9872	2.6849	4.6422	2.1820	1.1014	5.8825	5.0639	4.7404	3.1106	2.5479	1.7858		1.7871
H14	4.8871	3.9872	2.6849	4.6422	2.1820	1.1014	5.8825	4.7404	5.0639	2.5479	3.1106	1.7858	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.820	C1	C2	O4	125.579
C2	C1	H7	109.343	C2	C1	H8	110.213
C2	C1	H9	110.213	C2	O3	C5	116.162
O3	C2	O4	123.601	O3	C5	C6	107.479
O3	C5	H10	108.363	O3	C5	H11	108.363
C5	C6	H12	109.442	C5	C6	H13	111.177
C5	C6	H14	111.177	C6	C5	H10	112.281
C6	C5	H11	112.281	H7	C1	H8	109.864
H7	C1	H9	109.864	H8	C1	H9	107.322
H10	C5	H11	107.942	H12	C6	H13	108.252
H12	C6	H14	108.252	H13	C6	H14	108.449

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

using model chemistry: BLYP/6-31+G**

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	-0.543
2	C	0.514
3	O	-0.285
4	O	-0.446
5	C	0.040
6	C	-0.583
7	H	0.176
8	H	0.175
9	H	0.175
10	H	0.155
11	H	0.155
12	H	0.147
13	H	0.160
14	H	0.160

	x	y	z	Total
	0.424	2.083	0.000	2.125
CHELPG
AIM
ESP

	x	y	z
x	10.330	0.616	0.000
y	0.616	9.026	0.000
z	0.000	0.000	6.731

<r²>	207.403
(<r²>)^1/2	14.401

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

using model chemistry: BLYP/6-31+G**

States and conformations

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