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	hartrees
Energy at 0K	-307.603734
Energy at 298.15K
HF Energy	-307.203364
Nuclear repulsion energy	244.110321

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'	3188	3047	6.22	60.30	0.67	0.80
2	A'	3138	2999	22.70	69.20	0.69	0.82
3	A'	3083	2947	16.96	51.99	0.12	0.21
4	A'	3081	2945	0.56	189.40	0.01	0.02
5	A'	3068	2933	15.61	150.90	0.01	0.01
6	A'	1796	1716	231.90	4.23	0.36	0.53
7	A'	1539	1471	5.43	1.46	0.75	0.86
8	A'	1516	1449	3.05	10.90	0.75	0.86
9	A'	1489	1423	14.57	7.97	0.68	0.81
10	A'	1441	1378	5.56	1.59	0.71	0.83
11	A'	1418	1355	40.06	0.25	0.75	0.86
12	A'	1403	1341	21.39	1.15	0.66	0.80
13	A'	1278	1221	406.84	0.73	0.49	0.66
14	A'	1148	1097	10.00	7.08	0.12	0.21
15	A'	1084	1036	116.88	2.29	0.75	0.86
16	A'	1022	977	7.49	1.79	0.19	0.32
17	A'	956	913	7.56	1.85	0.14	0.25
18	A'	866	827	10.42	8.40	0.24	0.38
19	A'	643	615	6.05	7.75	0.28	0.43
20	A'	431	412	0.79	0.28	0.67	0.80
21	A'	371	355	8.82	2.99	0.28	0.44
22	A'	195	187	5.07	0.38	0.61	0.76
23	A"	3147	3008	36.12	14.63	0.75	0.86
24	A"	3144	3005	4.35	52.91	0.75	0.86
25	A"	3117	2980	3.67	86.27	0.75	0.86
26	A"	1504	1438	6.42	7.91	0.75	0.86
27	A"	1496	1430	7.64	6.96	0.75	0.86
28	A"	1310	1252	1.14	4.95	0.75	0.86
29	A"	1194	1141	3.56	0.60	0.75	0.86
30	A"	1077	1029	5.17	0.05	0.75	0.86
31	A"	821	785	0.60	0.13	0.75	0.86
32	A"	614	587	4.68	0.72	0.75	0.86
33	A"	270	259	1.02	0.02	0.75	0.86
34	A"	155	148	4.36	0.02	0.75	0.86
35	A"	71	68	0.21	0.20	0.75	0.86
36	A"	51	48	0.55	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.031	0.000
C2	-0.908	-0.517	0.000
O3	0.000	0.480	0.000
O4	-0.612	-1.687	0.000
C5	1.381	0.065	0.000
C6	2.227	1.314	0.000
H7	-3.014	-0.788	0.000
H8	-2.457	0.656	0.877
H9	-2.457	0.656	-0.877
H10	1.562	-0.551	0.878
H11	1.562	-0.551	-0.878
H12	3.281	1.045	0.000
H13	2.026	1.917	-0.882
H14	2.026	1.917	0.882

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5013	2.3488	2.4120	3.6870	4.7103	1.0829	1.0872	1.0872	4.0078	4.0078	5.6777	4.8060	4.8060
C2	1.5013		1.3488	1.2066	2.3621	3.6304	2.1237	2.1316	2.1316	2.6211	2.6211	4.4707	3.9130	3.9130
O3	2.3488	1.3488		2.2524	1.4425	2.3778	3.2701	2.6142	2.6142	2.0670	2.0670	3.3292	2.6358	2.6358
O4	2.4120	1.2066	2.2524		2.6545	4.1316	2.5647	3.1079	3.1079	2.6057	2.6057	4.7566	4.5532	4.5532
C5	3.6870	2.3621	1.4425	2.6545		1.5083	4.4776	3.9810	3.9810	1.0873	1.0873	2.1375	2.1503	2.1503
C6	4.7103	3.6304	2.3778	4.1316	1.5083		5.6468	4.8100	4.8100	2.1657	2.1657	1.0880	1.0872	1.0872
H7	1.0829	2.1237	3.2701	2.5647	4.4776	5.6468		1.7786	1.7786	4.6654	4.6654	6.5566	5.7878	5.7878
H8	1.0872	2.1316	2.6142	3.1079	3.9810	4.8100	1.7786		1.7534	4.1954	4.5476	5.8172	4.9778	4.6567
H9	1.0872	2.1316	2.6142	3.1079	3.9810	4.8100	1.7786	1.7534		4.5476	4.1954	5.8172	4.6567	4.9778
H10	4.0078	2.6211	2.0670	2.6057	1.0873	2.1657	4.6654	4.1954	4.5476		1.7561	2.5046	3.0664	2.5110
H11	4.0078	2.6211	2.0670	2.6057	1.0873	2.1657	4.6654	4.5476	4.1954	1.7561		2.5046	2.5110	3.0664
H12	5.6777	4.4707	3.3292	4.7566	2.1375	1.0880	6.5566	5.8172	5.8172	2.5046	2.5046		1.7644	1.7644
H13	4.8060	3.9130	2.6358	4.5532	2.1503	1.0872	5.7878	4.9778	4.6567	3.0664	2.5110	1.7644		1.7642
H14	4.8060	3.9130	2.6358	4.5532	2.1503	1.0872	5.7878	4.6567	4.9778	2.5110	3.0664	1.7644	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.884	C1	C2	O4	125.582
C2	C1	H7	109.472	C2	C1	H8	109.837
C2	C1	H9	109.837	C2	O3	C5	115.568
O3	C2	O4	123.534	O3	C5	C6	107.354
O3	C5	H10	108.764	O3	C5	H11	108.764
C5	C6	H12	109.772	C5	C6	H13	110.846
C5	C6	H14	110.846	C6	C5	H10	112.084
C6	C5	H11	112.084	H7	C1	H8	110.093
H7	C1	H9	110.093	H8	C1	H9	107.484
H10	C5	H11	107.707	H12	C6	H13	108.422
H12	C6	H14	108.422	H13	C6	H14	108.461

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

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