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	hartrees
Energy at 0K	-307.183571
Energy at 298.15K
HF Energy	-306.970963
Nuclear repulsion energy	239.797708

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'	3205	3205	7.69	64.50	0.70	0.82
2	A'	3156	3156	25.37	68.94	0.74	0.85
3	A'	3099	3099	12.19	91.87	0.10	0.18
4	A'	3090	3090	2.32	120.25	0.01	0.01
5	A'	3077	3077	17.23	105.63	0.02	0.05
6	A'	1703	1703	157.86	2.36	0.44	0.61
7	A'	1576	1576	6.51	1.25	0.74	0.85
8	A'	1562	1562	4.67	27.90	0.75	0.86
9	A'	1535	1535	22.86	18.08	0.74	0.85
10	A'	1482	1482	7.99	5.79	0.69	0.82
11	A'	1466	1466	29.20	4.23	0.70	0.82
12	A'	1435	1435	1.67	4.33	0.71	0.83
13	A'	1279	1279	381.82	0.43	0.49	0.66
14	A'	1164	1164	4.92	7.56	0.21	0.34
15	A'	1073	1073	140.93	3.77	0.50	0.66
16	A'	1045	1045	2.80	2.49	0.46	0.63
17	A'	941	941	29.51	1.56	0.34	0.50
18	A'	826	826	10.58	15.83	0.27	0.42
19	A'	633	633	7.14	10.32	0.34	0.51
20	A'	424	424	0.72	0.76	0.64	0.78
21	A'	360	360	9.98	3.94	0.36	0.53
22	A'	185	185	6.08	0.37	0.67	0.80
23	A"	3175	3175	40.99	13.86	0.75	0.86
24	A"	3165	3165	5.56	58.12	0.75	0.86
25	A"	3147	3147	4.57	89.23	0.75	0.86
26	A"	1550	1550	6.93	23.03	0.75	0.86
27	A"	1539	1539	11.08	20.01	0.75	0.86
28	A"	1317	1317	0.01	13.24	0.75	0.86
29	A"	1205	1205	5.66	4.35	0.75	0.86
30	A"	1108	1108	7.89	1.03	0.75	0.86
31	A"	847	847	0.95	0.10	0.75	0.86
32	A"	588	588	6.86	1.69	0.75	0.86
33	A"	259	259	1.88	0.01	0.75	0.86
34	A"	152	152	7.22	0.00	0.75	0.86
35	A"	67	67	0.52	0.24	0.75	0.86
36	A"	46	46	0.63	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.335	0.010	0.000
C2	-0.933	-0.537	0.000
O3	0.000	0.484	0.000
O4	-0.615	-1.737	0.000
C5	1.431	0.083	0.000
C6	2.237	1.370	0.000
H7	-3.044	-0.818	0.000
H8	-2.495	0.636	0.883
H9	-2.495	0.636	-0.883
H10	1.616	-0.531	0.885
H11	1.616	-0.531	-0.885
H12	3.308	1.140	0.000
H13	2.010	1.968	-0.887
H14	2.010	1.968	0.887

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5047	2.3832	2.4518	3.7674	4.7705	1.0897	1.0937	1.0937	4.0850	4.0850	5.7552	4.8482	4.8482
C2	1.5047		1.3835	1.2423	2.4446	3.6996	2.1296	2.1425	2.1425	2.6984	2.6984	4.5605	3.9654	3.9654
O3	2.3832	1.3835		2.3056	1.4865	2.4059	3.3112	2.6504	2.6504	2.1037	2.1037	3.3721	2.6510	2.6510
O4	2.4518	1.2423	2.3056		2.7392	4.2182	2.5973	3.1531	3.1531	2.6863	2.6863	4.8652	4.6271	4.6271
C5	3.7674	2.4446	1.4865	2.7392		1.5184	4.5654	4.0616	4.0616	1.0932	1.0932	2.1536	2.1620	2.1620
C6	4.7705	3.6996	2.4059	4.2182	1.5184		5.7166	4.8689	4.8689	2.1874	2.1874	1.0952	1.0933	1.0933
H7	1.0897	2.1296	3.3112	2.5973	4.5654	5.7166		1.7871	1.7871	4.7520	4.7520	6.6470	5.8391	5.8391
H8	1.0937	2.1425	2.6504	3.1531	4.0616	4.8689	1.7871		1.7653	4.2726	4.6240	5.8907	5.0199	4.6977
H9	1.0937	2.1425	2.6504	3.1531	4.0616	4.8689	1.7871	1.7653		4.6240	4.2726	5.8907	4.6977	5.0199
H10	4.0850	2.6984	2.1037	2.6863	1.0932	2.1874	4.7520	4.2726	4.6240		1.7706	2.5377	3.0890	2.5301
H11	4.0850	2.6984	2.1037	2.6863	1.0932	2.1874	4.7520	4.6240	4.2726	1.7706		2.5377	2.5301	3.0890
H12	5.7552	4.5605	3.3721	4.8652	2.1536	1.0952	6.6470	5.8907	5.8907	2.5377	2.5377		1.7764	1.7764
H13	4.8482	3.9654	2.6510	4.6271	2.1620	1.0933	5.8391	5.0199	4.6977	3.0890	2.5301	1.7764		1.7736
H14	4.8482	3.9654	2.6510	4.6271	2.1620	1.0933	5.8391	4.6977	5.0199	2.5301	3.0890	1.7764	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.139	C1	C2	O4	126.128
C2	C1	H7	109.295	C2	C1	H8	110.085
C2	C1	H9	110.085	C2	O3	C5	116.766
O3	C2	O4	122.732	O3	C5	C6	106.384
O3	C5	H10	108.308	O3	C5	H11	108.308
C5	C6	H12	109.919	C5	C6	H13	110.695
C5	C6	H14	110.695	C6	C5	H10	112.756
C6	C5	H11	112.756	H7	C1	H8	109.870
H7	C1	H9	109.870	H8	C1	H9	107.619
H10	C5	H11	108.152	H12	C6	H13	108.526
H12	C6	H14	108.526	H13	C6	H14	108.415

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C4H8O2 (Ethyl acetate)

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

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