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	hartrees
Energy at 0K	-307.402112
Energy at 298.15K
HF Energy	-307.402112
Nuclear repulsion energy	243.902034

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'	3208	3063	4.49	62.11	0.69	0.82
2	A'	3156	3013	20.01	76.04	0.70	0.83
3	A'	3085	2945	8.31	60.09	0.01	0.01
4	A'	3083	2944	10.50	186.48	0.04	0.07
5	A'	3071	2932	16.91	145.63	0.00	0.01
6	A'	1836	1753	296.37	7.62	0.25	0.40
7	A'	1520	1451	7.10	1.56	0.72	0.84
8	A'	1500	1433	3.52	12.52	0.74	0.85
9	A'	1471	1404	15.08	8.54	0.68	0.81
10	A'	1437	1372	7.88	3.39	0.72	0.84
11	A'	1409	1345	104.19	1.19	0.74	0.85
12	A'	1387	1324	11.43	1.90	0.75	0.86
13	A'	1299	1241	402.29	0.83	0.44	0.62
14	A'	1146	1095	13.76	7.11	0.14	0.24
15	A'	1100	1050	89.41	2.64	0.74	0.85
16	A'	1017	971	6.12	1.05	0.19	0.32
17	A'	970	926	5.14	2.52	0.19	0.32
18	A'	874	834	8.13	7.10	0.29	0.44
19	A'	646	617	6.31	7.63	0.27	0.42
20	A'	432	412	0.96	0.34	0.69	0.82
21	A'	372	355	9.47	2.83	0.25	0.39
22	A'	194	185	6.09	0.29	0.59	0.74
23	A"	3163	3020	31.91	26.45	0.75	0.86
24	A"	3162	3019	1.87	52.97	0.75	0.86
25	A"	3130	2988	6.22	85.30	0.75	0.86
26	A"	1488	1421	8.80	10.10	0.75	0.86
27	A"	1478	1411	11.15	7.84	0.75	0.86
28	A"	1299	1240	1.07	8.21	0.75	0.86
29	A"	1180	1126	4.24	0.56	0.75	0.86
30	A"	1065	1016	6.79	0.07	0.75	0.86
31	A"	810	773	0.88	0.33	0.75	0.86
32	A"	611	584	4.88	0.99	0.75	0.86
33	A"	266	254	1.05	0.02	0.75	0.86
34	A"	157	150	5.21	0.02	0.75	0.86
35	A"	65	62	0.32	0.40	0.75	0.86
36	A"	33	31	0.49	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.306	0.026	0.000
C2	-0.906	-0.517	0.000
O3	0.000	0.477	0.000
O4	-0.607	-1.690	0.000
C5	1.379	0.070	0.000
C6	2.224	1.320	0.000
H7	-3.016	-0.801	0.000
H8	-2.464	0.654	0.881
H9	-2.464	0.654	-0.881
H10	1.562	-0.551	0.883
H11	1.562	-0.551	-0.883
H12	3.285	1.050	0.000
H13	2.026	1.928	-0.887
H14	2.026	1.928	0.887

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5013	2.3502	2.4142	3.6860	4.7122	1.0892	1.0936	1.0936	4.0094	4.0094	5.6841	4.8140	4.8140
C2	1.5013		1.3449	1.2104	2.3598	3.6299	2.1282	2.1385	2.1385	2.6216	2.6216	4.4742	3.9194	3.9194
O3	2.3502	1.3449		2.2499	1.4382	2.3788	3.2753	2.6231	2.6231	2.0677	2.0677	3.3342	2.6451	2.6451
O4	2.4142	1.2104	2.2499		2.6535	4.1324	2.5668	3.1170	3.1170	2.6039	2.6039	4.7592	4.5616	4.5616
C5	3.6860	2.3598	1.4382	2.6535		1.5093	4.4804	3.9864	3.9864	1.0947	1.0947	2.1426	2.1585	2.1585
C6	4.7122	3.6299	2.3788	4.1324	1.5093		5.6531	4.8171	4.8171	2.1727	2.1727	1.0943	1.0937	1.0937
H7	1.0892	2.1282	3.2753	2.5668	4.4804	5.6531		1.7881	1.7881	4.6684	4.6684	6.5665	5.8010	5.8010
H8	1.0936	2.1385	2.6231	3.1170	3.9864	4.8171	1.7881		1.7621	4.2026	4.5578	5.8296	4.9910	4.6674
H9	1.0936	2.1385	2.6231	3.1170	3.9864	4.8171	1.7881	1.7621		4.5578	4.2026	5.8296	4.6674	4.9910
H10	4.0094	2.6216	2.0677	2.6039	1.0947	2.1727	4.6684	4.2026	4.5578		1.7661	2.5121	3.0816	2.5225
H11	4.0094	2.6216	2.0677	2.6039	1.0947	2.1727	4.6684	4.5578	4.2026	1.7661		2.5121	2.5225	3.0816
H12	5.6841	4.4742	3.3342	4.7592	2.1426	1.0943	6.5665	5.8296	5.8296	2.5121	2.5121		1.7732	1.7732
H13	4.8140	3.9194	2.6451	4.5616	2.1585	1.0937	5.8010	4.9910	4.6674	3.0816	2.5225	1.7732		1.7740
H14	4.8140	3.9194	2.6451	4.5616	2.1585	1.0937	5.8010	4.6674	4.9910	2.5225	3.0816	1.7732	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.208	C1	C2	O4	125.478
C2	C1	H7	109.449	C2	C1	H8	110.006
C2	C1	H9	110.006	C2	O3	C5	115.928
O3	C2	O4	123.314	O3	C5	C6	107.599
O3	C5	H10	108.687	O3	C5	H11	108.687
C5	C6	H12	109.734	C5	C6	H13	111.039
C5	C6	H14	111.039	C6	C5	H10	112.119
C6	C5	H11	112.119	H7	C1	H8	110.004
H7	C1	H9	110.004	H8	C1	H9	107.350
H10	C5	H11	107.539	H12	C6	H13	108.276
H12	C6	H14	108.276	H13	C6	H14	108.388

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

using model chemistry: HSEh1PBE/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	-0.562
2	C	0.447
3	O	-0.285
4	O	-0.455
5	C	0.006
6	C	-0.628
7	H	0.200
8	H	0.197
9	H	0.197
10	H	0.176
11	H	0.176
12	H	0.172
13	H	0.180
14	H	0.180

	x	y	z	Total
	0.320	2.107	0.000	2.131
CHELPG
AIM
ESP

	x	y	z
x	9.321	0.491	0.000
y	0.491	8.412	0.000
z	0.000	0.000	6.391

<r²>	200.891
(<r²>)^1/2	14.174

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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