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	hartrees
Energy at 0K	-307.341925
Energy at 298.15K
HF Energy	-307.341925
Nuclear repulsion energy	241.836945

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'	3127	3084	5.51	67.01	0.68	0.81
2	A'	3079	3037	18.71	80.01	0.71	0.83
3	A'	3006	2964	2.63	117.01	0.01	0.01
4	A'	2996	2955	16.14	97.69	0.01	0.02
5	A'	2992	2951	16.45	119.73	0.05	0.09
6	A'	1777	1752	200.02	3.25	0.26	0.41
7	A'	1480	1460	5.50	1.47	0.67	0.81
8	A'	1462	1441	2.32	23.76	0.75	0.86
9	A'	1435	1415	12.20	15.57	0.71	0.83
10	A'	1385	1366	5.54	8.99	0.65	0.79
11	A'	1357	1338	47.94	3.02	0.68	0.81
12	A'	1338	1320	15.23	5.37	0.64	0.78
13	A'	1231	1214	361.02	0.48	0.03	0.05
14	A'	1108	1093	11.36	5.65	0.17	0.30
15	A'	1047	1032	99.51	2.42	0.68	0.81
16	A'	978	965	10.46	0.98	0.19	0.31
17	A'	929	917	5.87	2.08	0.15	0.26
18	A'	836	825	6.22	9.24	0.34	0.51
19	A'	622	614	4.47	8.07	0.33	0.50
20	A'	415	409	0.75	0.45	0.65	0.79
21	A'	358	353	9.24	3.10	0.32	0.49
22	A'	188	185	4.78	0.33	0.65	0.79
23	A"	3083	3041	26.97	35.52	0.75	0.86
24	A"	3079	3036	4.19	59.66	0.75	0.86
25	A"	3034	2992	13.39	73.69	0.75	0.86
26	A"	1451	1432	5.79	20.16	0.75	0.86
27	A"	1440	1420	8.61	16.77	0.75	0.86
28	A"	1250	1233	0.38	11.42	0.75	0.86
29	A"	1143	1127	4.06	1.85	0.75	0.86
30	A"	1022	1008	6.74	0.54	0.75	0.86
31	A"	784	774	1.49	0.20	0.75	0.86
32	A"	580	572	2.99	1.34	0.75	0.86
33	A"	262	258	0.94	0.01	0.75	0.86
34	A"	154	152	3.78	0.02	0.75	0.86
35	A"	49	48	0.19	0.34	0.75	0.86
36	A"	15	14	0.84	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.323	0.046	0.000
C2	-0.917	-0.515	0.000
O3	0.000	0.495	0.000
O4	-0.621	-1.700	0.000
C5	1.386	0.058	0.000
C6	2.255	1.303	0.000
H7	-3.044	-0.780	0.000
H8	-2.480	0.681	0.886
H9	-2.480	0.681	-0.886
H10	1.561	-0.573	0.888
H11	1.561	-0.573	-0.888
H12	3.319	1.016	0.000
H13	2.064	1.919	-0.893
H14	2.064	1.919	0.893

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5139	2.3660	2.4389	3.7089	4.7476	1.0968	1.1014	1.1014	4.0319	4.0319	5.7247	4.8529	4.8529
C2	1.5139		1.3645	1.2216	2.3734	3.6566	2.1434	2.1587	2.1587	2.6328	2.6328	4.5045	3.9511	3.9511
O3	2.3660	1.3645		2.2815	1.4529	2.3956	3.3004	2.6404	2.6404	2.0893	2.0893	3.3596	2.6618	2.6618
O4	2.4389	1.2216	2.2815		2.6686	4.1585	2.5922	3.1487	3.1487	2.6112	2.6112	4.7857	4.5942	4.5942
C5	3.7089	2.3734	1.4529	2.6686		1.5180	4.5087	4.0149	4.0149	1.1035	1.1035	2.1573	2.1721	2.1721
C6	4.7476	3.6566	2.3956	4.1585	1.5180		5.6941	4.8577	4.8577	2.1887	2.1887	1.1017	1.1012	1.1012
H7	1.0968	2.1434	3.3004	2.5922	4.5087	5.6941		1.7995	1.7995	4.6944	4.6944	6.6119	5.8461	5.8461
H8	1.1014	2.1587	2.6404	3.1487	4.0149	4.8577	1.7995		1.7726	4.2313	4.5881	5.8761	5.0347	4.7099
H9	1.1014	2.1587	2.6404	3.1487	4.0149	4.8577	1.7995	1.7726		4.5881	4.2313	5.8761	4.7099	5.0347
H10	4.0319	2.6328	2.0893	2.6112	1.1035	2.1887	4.6944	4.2313	4.5881		1.7751	2.5309	3.1039	2.5427
H11	4.0319	2.6328	2.0893	2.6112	1.1035	2.1887	4.6944	4.5881	4.2313	1.7751		2.5309	2.5427	3.1039
H12	5.7247	4.5045	3.3596	4.7857	2.1573	1.1017	6.6119	5.8761	5.8761	2.5309	2.5309		1.7850	1.7850
H13	4.8529	3.9511	2.6618	4.5942	2.1721	1.1012	5.8461	5.0347	4.7099	3.1039	2.5427	1.7850		1.7851
H14	4.8529	3.9511	2.6618	4.5942	2.1721	1.1012	5.8461	4.7099	5.0347	2.5427	3.1039	1.7850	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.460	C1	C2	O4	125.812
C2	C1	H7	109.338	C2	C1	H8	110.263
C2	C1	H9	110.263	C2	O3	C5	114.760
O3	C2	O4	123.728	O3	C5	C6	107.466
O3	C5	H10	108.862	O3	C5	H11	108.862
C5	C6	H12	109.853	C5	C6	H13	111.048
C5	C6	H14	111.048	C6	C5	H10	112.245
C6	C5	H11	112.245	H7	C1	H8	109.897
H7	C1	H9	109.897	H8	C1	H9	107.159
H10	C5	H11	107.086	H12	C6	H13	108.252
H12	C6	H14	108.252	H13	C6	H14	108.293

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

using model chemistry: PBEPBE/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	-0.437
2	C	0.536
3	O	-0.412
4	O	-0.437
5	C	-0.001
6	C	-0.391
7	H	0.155
8	H	0.156
9	H	0.156
10	H	0.135
11	H	0.135
12	H	0.129
13	H	0.138
14	H	0.138

	x	y	z	Total
	0.312	1.881	0.000	1.907
CHELPG
AIM
ESP

	x	y	z
x	9.174	0.557	0.000
y	0.557	7.613	0.000
z	0.000	0.000	5.806

<r²>	203.070
(<r²>)^1/2	14.250

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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