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	hartrees
Energy at 0K	-305.690484
Energy at 298.15K
HF Energy	-305.690484
Nuclear repulsion energy	241.777922

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'	3211	3094	4.18	63.29	0.67	0.81
2	A'	3163	3047	16.14	67.37	0.72	0.84
3	A'	3096	2982	1.50	66.63	0.00	0.00
4	A'	3094	2980	9.79	116.72	0.08	0.14
5	A'	3085	2972	10.85	96.23	0.02	0.03
6	A'	1799	1733	152.48	1.82	0.47	0.64
7	A'	1575	1517	9.20	0.94	0.72	0.83
8	A'	1562	1505	4.83	30.08	0.75	0.86
9	A'	1525	1469	19.65	19.22	0.74	0.85
10	A'	1462	1409	13.99	5.78	0.67	0.80
11	A'	1440	1387	48.95	5.33	0.68	0.81
12	A'	1417	1365	0.76	4.44	0.74	0.85
13	A'	1266	1219	402.77	0.67	0.37	0.55
14	A'	1155	1113	12.30	6.13	0.15	0.27
15	A'	1079	1039	112.90	2.70	0.64	0.78
16	A'	1033	995	2.58	2.01	0.45	0.62
17	A'	947	912	2.90	1.40	0.46	0.63
18	A'	848	817	7.70	13.75	0.28	0.44
19	A'	637	614	5.95	9.24	0.34	0.51
20	A'	410	395	0.56	0.30	0.58	0.73
21	A'	360	347	13.24	2.62	0.37	0.54
22	A'	187	180	5.35	0.30	0.68	0.81
23	A"	3174	3058	24.55	19.24	0.75	0.86
24	A"	3163	3047	1.86	54.82	0.75	0.86
25	A"	3135	3020	7.83	79.59	0.75	0.86
26	A"	1550	1493	8.92	23.83	0.75	0.86
27	A"	1538	1482	12.72	21.00	0.75	0.86
28	A"	1316	1267	0.07	12.69	0.75	0.86
29	A"	1193	1149	5.76	4.17	0.75	0.86
30	A"	1103	1062	12.58	0.38	0.75	0.86
31	A"	845	814	2.83	0.10	0.75	0.86
32	A"	605	583	3.81	1.42	0.75	0.86
33	A"	260	250	1.75	0.00	0.75	0.86
34	A"	155	150	5.72	0.00	0.75	0.86
35	A"	76	73	1.28	0.12	0.75	0.86
36	A"	34	33	0.33	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.314	0.065	0.000
C2	-0.930	-0.524	0.000
O3	0.000	0.488	0.000
O4	-0.619	-1.707	0.000
C5	1.406	0.041	0.000
C6	2.237	1.311	0.000
H7	-3.052	-0.737	0.000
H8	-2.442	0.699	0.883
H9	-2.442	0.699	-0.883
H10	1.587	-0.576	0.885
H11	1.587	-0.576	-0.885
H12	3.304	1.067	0.000
H13	2.008	1.907	-0.888
H14	2.008	1.907	0.888

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5041	2.3523	2.4521	3.7205	4.7184	1.0897	1.0945	1.0945	4.0511	4.0511	5.7068	4.7816	4.7816
C2	1.5041		1.3740	1.2231	2.4037	3.6600	2.1323	2.1354	2.1354	2.6684	2.6684	4.5231	3.9156	3.9156
O3	2.3523	1.3740		2.2799	1.4755	2.3836	3.2882	2.6052	2.6052	2.1055	2.1055	3.3545	2.6148	2.6148
O4	2.4521	1.2231	2.2799		2.6752	4.1548	2.6190	3.1448	3.1448	2.6317	2.6317	4.8045	4.5554	4.5554
C5	3.7205	2.4037	1.4755	2.6752		1.5173	4.5254	4.0026	4.0026	1.0943	1.0943	2.1573	2.1525	2.1525
C6	4.7184	3.6600	2.3836	4.1548	1.5173		5.6712	4.8004	4.8004	2.1837	2.1837	1.0948	1.0937	1.0937
H7	1.0897	2.1323	3.2882	2.6190	4.5254	5.6712		1.7926	1.7926	4.7248	4.7248	6.6068	5.7778	5.7778
H8	1.0945	2.1354	2.6052	3.1448	4.0026	4.8004	1.7926		1.7663	4.2255	4.5806	5.8250	4.9395	4.6111
H9	1.0945	2.1354	2.6052	3.1448	4.0026	4.8004	1.7926	1.7663		4.5806	4.2255	5.8250	4.6111	4.9395
H10	4.0511	2.6684	2.1055	2.6317	1.0943	2.1837	4.7248	4.2255	4.5806		1.7704	2.5365	3.0807	2.5194
H11	4.0511	2.6684	2.1055	2.6317	1.0943	2.1837	4.7248	4.5806	4.2255	1.7704		2.5365	2.5194	3.0807
H12	5.7068	4.5231	3.3545	4.8045	2.1573	1.0948	6.6068	5.8250	5.8250	2.5365	2.5365		1.7816	1.7816
H13	4.7816	3.9156	2.6148	4.5554	2.1525	1.0937	5.7778	4.9395	4.6111	3.0807	2.5194	1.7816		1.7756
H14	4.7816	3.9156	2.6148	4.5554	2.1525	1.0937	5.7778	4.6111	4.9395	2.5194	3.0807	1.7816	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.551	C1	C2	O4	127.787
C2	C1	H7	109.554	C2	C1	H8	109.516
C2	C1	H9	109.516	C2	O3	C5	114.993
O3	C2	O4	122.662	O3	C5	C6	105.576
O3	C5	H10	109.137	O3	C5	H11	109.137
C5	C6	H12	110.305	C5	C6	H13	109.996
C5	C6	H14	109.996	C6	C5	H10	112.464
C6	C5	H11	112.464	H7	C1	H8	110.316
H7	C1	H9	110.316	H8	C1	H9	107.594
H10	C5	H11	107.979	H12	C6	H13	108.989
H12	C6	H14	108.989	H13	C6	H14	108.529

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

using model chemistry: HSEh1PBE/3-21G

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	-0.705
2	C	0.654
3	O	-0.521
4	O	-0.496
5	C	-0.198
6	C	-0.653
7	H	0.249
8	H	0.257
9	H	0.257
10	H	0.237
11	H	0.237
12	H	0.218
13	H	0.233
14	H	0.233

	x	y	z	Total
	0.283	1.730	0.000	1.753
CHELPG
AIM
ESP

	x	y	z
x	8.053	0.475	0.000
y	0.475	6.761	0.000
z	0.000	0.000	5.063

<r²>	202.391
(<r²>)^1/2	14.226

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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