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	hartrees
Energy at 0K	-307.462617
Energy at 298.15K
HF Energy	-307.462617
Nuclear repulsion energy	244.479577

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'	3190	3063	6.26	64.76	0.69	0.82
2	A'	3139	3015	22.97	77.38	0.70	0.82
3	A'	3072	2951	3.31	107.81	0.00	0.00
4	A'	3068	2947	15.54	123.09	0.07	0.12
5	A'	3059	2938	16.00	135.91	0.00	0.01
6	A'	1848	1775	262.79	3.20	0.37	0.54
7	A'	1520	1460	6.88	1.90	0.75	0.86
8	A'	1496	1437	3.21	15.24	0.75	0.86
9	A'	1466	1408	14.66	9.87	0.69	0.81
10	A'	1432	1376	8.38	2.91	0.70	0.83
11	A'	1401	1345	87.41	1.47	0.75	0.86
12	A'	1382	1328	28.98	1.97	0.74	0.85
13	A'	1288	1237	400.22	0.47	0.34	0.51
14	A'	1147	1101	15.29	6.29	0.15	0.26
15	A'	1096	1053	96.63	2.53	0.75	0.86
16	A'	1013	973	8.74	1.21	0.23	0.38
17	A'	969	930	5.30	2.11	0.14	0.25
18	A'	875	841	7.92	6.65	0.34	0.50
19	A'	650	624	6.83	7.52	0.33	0.50
20	A'	431	414	0.82	0.29	0.63	0.78
21	A'	373	359	10.17	2.80	0.31	0.48
22	A'	196	188	4.99	0.36	0.67	0.80
23	A"	3144	3020	39.83	38.44	0.75	0.86
24	A"	3144	3020	0.56	42.99	0.75	0.86
25	A"	3108	2985	8.10	89.54	0.75	0.86
26	A"	1481	1422	8.30	11.09	0.75	0.86
27	A"	1471	1413	10.56	9.83	0.75	0.86
28	A"	1300	1249	1.24	7.79	0.75	0.86
29	A"	1180	1134	4.49	0.60	0.75	0.86
30	A"	1063	1021	7.24	0.12	0.75	0.86
31	A"	809	777	1.05	0.18	0.75	0.86
32	A"	610	586	4.65	0.99	0.75	0.86
33	A"	267	257	1.09	0.03	0.75	0.86
34	A"	156	150	4.45	0.03	0.75	0.86
35	A"	60	58	0.23	0.24	0.75	0.86
36	A"	37	36	0.83	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.302	0.032	0.000
C2	-0.905	-0.517	0.000
O3	0.000	0.477	0.000
O4	-0.609	-1.682	0.000
C5	1.376	0.064	0.000
C6	2.223	1.311	0.000
H7	-3.014	-0.791	0.000
H8	-2.454	0.661	0.880
H9	-2.454	0.661	-0.880
H10	1.558	-0.557	0.881
H11	1.558	-0.557	-0.881
H12	3.282	1.044	0.000
H13	2.021	1.918	-0.886
H14	2.021	1.918	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5007	2.3442	2.4081	3.6777	4.7018	1.0879	1.0923	1.0923	4.0028	4.0028	5.6749	4.7993	4.7993
C2	1.5007		1.3436	1.2018	2.3535	3.6225	2.1269	2.1354	2.1354	2.6162	2.6162	4.4683	3.9085	3.9085
O3	2.3442	1.3436		2.2426	1.4363	2.3743	3.2695	2.6132	2.6132	2.0672	2.0672	3.3309	2.6362	2.6362
O4	2.4081	1.2018	2.2426		2.6438	4.1205	2.5642	3.1084	3.1084	2.5961	2.5961	4.7509	4.5460	4.5460
C5	3.6777	2.3535	1.4363	2.6438		1.5073	4.4723	3.9744	3.9744	1.0935	1.0935	2.1431	2.1537	2.1537
C6	4.7018	3.6225	2.3743	4.1205	1.5073		5.6427	4.8028	4.8028	2.1700	2.1700	1.0930	1.0924	1.0924
H7	1.0879	2.1269	3.2695	2.5642	4.4723	5.6427		1.7873	1.7873	4.6622	4.6622	6.5579	5.7860	5.7860
H8	1.0923	2.1354	2.6132	3.1084	3.9744	4.8028	1.7873		1.7599	4.1928	4.5476	5.8158	4.9726	4.6486
H9	1.0923	2.1354	2.6132	3.1084	3.9744	4.8028	1.7873	1.7599		4.5476	4.1928	5.8158	4.6486	4.9726
H10	4.0028	2.6162	2.0672	2.5961	1.0935	2.1700	4.6622	4.1928	4.5476		1.7621	2.5120	3.0763	2.5184
H11	4.0028	2.6162	2.0672	2.5961	1.0935	2.1700	4.6622	4.5476	4.1928	1.7621		2.5120	2.5184	3.0763
H12	5.6749	4.4683	3.3309	4.7509	2.1431	1.0930	6.5579	5.8158	5.8158	2.5120	2.5120		1.7719	1.7719
H13	4.7993	3.9085	2.6362	4.5460	2.1537	1.0924	5.7860	4.9726	4.6486	3.0763	2.5184	1.7719		1.7713
H14	4.7993	3.9085	2.6362	4.5460	2.1537	1.0924	5.7860	4.6486	4.9726	2.5184	3.0763	1.7719	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.898	C1	C2	O4	125.655
C2	C1	H7	109.469	C2	C1	H8	109.880
C2	C1	H9	109.880	C2	O3	C5	115.649
O3	C2	O4	123.447	O3	C5	C6	107.500
O3	C5	H10	108.841	O3	C5	H11	108.841
C5	C6	H12	109.990	C5	C6	H13	110.869
C5	C6	H14	110.869	C6	C5	H10	112.117
C6	C5	H11	112.117	H7	C1	H8	110.127
H7	C1	H9	110.127	H8	C1	H9	107.334
H10	C5	H11	107.352	H12	C6	H13	108.345
H12	C6	H14	108.345	H13	C6	H14	108.342

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

using model chemistry: HSEh1PBE/6-311G**

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	-0.339
2	C	0.320
3	O	-0.324
4	O	-0.354
5	C	-0.067
6	C	-0.353
7	H	0.152
8	H	0.150
9	H	0.150
10	H	0.138
11	H	0.138
12	H	0.126
13	H	0.132
14	H	0.132

	x	y	z	Total
	0.268	1.913	0.000	1.931
CHELPG
AIM
ESP

	x	y	z
x	9.040	0.483	0.000
y	0.483	7.750	0.000
z	0.000	0.000	6.028

<r²>	199.823
(<r²>)^1/2	14.136

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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