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	hartrees
Energy at 0K	-307.480353
Energy at 298.15K
HF Energy	-307.114953
Nuclear repulsion energy	244.064765

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	3208	5.83	58.62	0.69	0.82
2	A'	3163	3163	18.74	66.47	0.72	0.83
3	A'	3093	3093	3.98	79.81	0.00	0.00
4	A'	3091	3091	13.14	105.46	0.06	0.12
5	A'	3082	3082	13.57	103.89	0.01	0.02
6	A'	1820	1820	206.98	3.70	0.31	0.48
7	A'	1540	1540	5.36	0.76	0.74	0.85
8	A'	1519	1519	1.99	18.58	0.75	0.86
9	A'	1491	1491	12.34	12.88	0.72	0.84
10	A'	1442	1442	4.83	3.61	0.74	0.85
11	A'	1418	1418	39.87	1.25	0.75	0.85
12	A'	1402	1402	18.45	2.48	0.60	0.75
13	A'	1287	1287	392.70	0.39	0.31	0.48
14	A'	1150	1150	13.81	6.83	0.12	0.21
15	A'	1094	1094	97.61	2.57	0.74	0.85
16	A'	1023	1023	7.85	1.38	0.18	0.31
17	A'	959	959	4.88	1.85	0.19	0.31
18	A'	870	870	8.03	9.56	0.28	0.44
19	A'	644	644	6.58	7.47	0.29	0.45
20	A'	427	427	0.70	0.31	0.70	0.83
21	A'	371	371	9.53	2.54	0.28	0.44
22	A'	195	195	4.70	0.28	0.61	0.76
23	A"	3171	3171	28.45	22.77	0.75	0.86
24	A"	3167	3167	3.84	51.75	0.75	0.86
25	A"	3135	3135	8.17	71.88	0.75	0.86
26	A"	1509	1509	4.79	15.39	0.75	0.86
27	A"	1499	1499	6.57	12.90	0.75	0.86
28	A"	1308	1308	0.91	8.29	0.75	0.86
29	A"	1198	1198	4.14	1.20	0.75	0.86
30	A"	1078	1078	6.12	0.25	0.75	0.86
31	A"	817	817	0.61	0.21	0.75	0.86
32	A"	615	615	4.82	0.97	0.75	0.86
33	A"	269	269	0.94	0.00	0.75	0.86
34	A"	156	156	3.78	0.02	0.75	0.86
35	A"	69	69	0.00	0.23	0.75	0.86
36	A"	59	59	0.72	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.304	0.039	0.000
C2	-0.905	-0.516	0.000
O3	0.000	0.483	0.000
O4	-0.611	-1.686	0.000
C5	1.375	0.059	0.000
C6	2.228	1.308	0.000
H7	-3.019	-0.779	0.000
H8	-2.455	0.667	0.879
H9	-2.455	0.667	-0.879
H10	1.555	-0.562	0.880
H11	1.555	-0.562	-0.880
H12	3.285	1.036	0.000
H13	2.028	1.913	-0.885
H14	2.028	1.913	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5057	2.3466	2.4177	3.6799	4.7069	1.0867	1.0907	1.0907	4.0038	4.0038	5.6778	4.8022	4.8022
C2	1.5057		1.3478	1.2064	2.3518	3.6257	2.1302	2.1391	2.1391	2.6131	2.6131	4.4685	3.9097	3.9097
O3	2.3466	1.3478		2.2534	1.4394	2.3763	3.2719	2.6142	2.6142	2.0696	2.0696	3.3316	2.6346	2.6346
O4	2.4177	1.2064	2.2534		2.6442	4.1266	2.5728	3.1164	3.1164	2.5945	2.5945	4.7532	4.5502	4.5502
C5	3.6799	2.3518	1.4394	2.6442		1.5127	4.4735	3.9769	3.9769	1.0916	1.0916	2.1453	2.1559	2.1559
C6	4.7069	3.6257	2.3763	4.1266	1.5127		5.6471	4.8081	4.8081	2.1734	2.1734	1.0913	1.0906	1.0906
H7	1.0867	2.1302	3.2719	2.5728	4.4735	5.6471		1.7842	1.7842	4.6628	4.6628	6.5602	5.7880	5.7880
H8	1.0907	2.1391	2.6142	3.1164	3.9769	4.8081	1.7842		1.7581	4.1942	4.5481	5.8189	4.9757	4.6527
H9	1.0907	2.1391	2.6142	3.1164	3.9769	4.8081	1.7842	1.7581		4.5481	4.1942	5.8189	4.6527	4.9757
H10	4.0038	2.6131	2.0696	2.5945	1.0916	2.1734	4.6628	4.1942	4.5481		1.7600	2.5141	3.0763	2.5199
H11	4.0038	2.6131	2.0696	2.5945	1.0916	2.1734	4.6628	4.5481	4.1942	1.7600		2.5141	2.5199	3.0763
H12	5.6778	4.4685	3.3316	4.7532	2.1453	1.0913	6.5602	5.8189	5.8189	2.5141	2.5141		1.7703	1.7703
H13	4.8022	3.9097	2.6346	4.5502	2.1559	1.0906	5.7880	4.9757	4.6527	3.0763	2.5199	1.7703		1.7692
H14	4.8022	3.9097	2.6346	4.5502	2.1559	1.0906	5.7880	4.6527	4.9757	2.5199	3.0763	1.7703	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.522	C1	C2	O4	125.752
C2	C1	H7	109.451	C2	C1	H8	109.926
C2	C1	H9	109.926	C2	O3	C5	115.049
O3	C2	O4	123.726	O3	C5	C6	107.193
O3	C5	H10	108.941	O3	C5	H11	108.941
C5	C6	H12	109.892	C5	C6	H13	110.778
C5	C6	H14	110.778	C6	C5	H10	112.127
C6	C5	H11	112.127	H7	C1	H8	110.054
H7	C1	H9	110.054	H8	C1	H9	107.407
H10	C5	H11	107.445	H12	C6	H13	108.456
H12	C6	H14	108.456	H13	C6	H14	108.410

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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