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	hartrees
Energy at 0K	-306.004014
Energy at 298.15K
HF Energy	-306.004014
Nuclear repulsion energy	246.110286

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'	3294	2986	13.46	60.35	0.64	0.78
2	A'	3235	2932	49.00	61.41	0.59	0.74
3	A'	3208	2907	11.57	113.12	0.12	0.21
4	A'	3190	2891	4.58	147.43	0.01	0.01
5	A'	3170	2874	22.49	138.85	0.01	0.02
6	A'	1971	1786	365.33	4.39	0.55	0.71
7	A'	1649	1495	5.04	2.24	0.75	0.85
8	A'	1616	1464	3.16	8.38	0.73	0.85
9	A'	1586	1438	14.85	6.09	0.73	0.85
10	A'	1567	1420	6.00	1.91	0.23	0.37
11	A'	1538	1394	96.51	0.62	0.73	0.85
12	A'	1519	1377	10.28	0.38	0.55	0.71
13	A'	1410	1278	518.15	0.81	0.75	0.85
14	A'	1236	1121	37.39	7.60	0.14	0.24
15	A'	1180	1070	93.50	2.52	0.49	0.66
16	A'	1096	994	3.02	3.10	0.20	0.33
17	A'	1019	924	3.74	2.13	0.38	0.55
18	A'	943	855	11.93	7.48	0.26	0.42
19	A'	689	625	11.26	7.18	0.25	0.40
20	A'	461	418	1.35	0.20	0.68	0.81
21	A'	397	360	10.55	2.23	0.24	0.38
22	A'	206	186	6.38	0.29	0.64	0.78
23	A"	3259	2954	60.58	4.75	0.75	0.86
24	A"	3249	2945	10.55	52.37	0.75	0.86
25	A"	3228	2926	3.77	94.01	0.75	0.86
26	A"	1602	1452	5.80	6.75	0.75	0.86
27	A"	1597	1447	6.48	6.43	0.75	0.86
28	A"	1415	1282	2.01	5.25	0.75	0.86
29	A"	1288	1168	4.65	0.23	0.75	0.86
30	A"	1174	1064	8.29	0.27	0.75	0.86
31	A"	874	792	0.07	0.12	0.75	0.86
32	A"	671	608	10.85	0.90	0.75	0.86
33	A"	284	258	0.98	0.03	0.75	0.86
34	A"	156	142	5.24	0.01	0.75	0.86
35	A"	91	83	0.01	0.12	0.75	0.86
36	A"	75	68	0.87	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.293	-0.015	0.000
C2	-0.884	-0.539	0.000
O3	0.000	0.442	0.000
O4	-0.590	-1.684	0.000
C5	1.378	0.095	0.000
C6	2.178	1.376	0.000
H7	-2.986	-0.841	0.000
H8	-2.450	0.604	0.874
H9	-2.450	0.604	-0.874
H10	1.589	-0.506	0.873
H11	1.589	-0.506	-0.873
H12	3.237	1.145	0.000
H13	1.958	1.969	-0.878
H14	1.958	1.969	0.878

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5026	2.3379	2.3844	3.6723	4.6826	1.0778	1.0822	1.0822	4.0093	4.0093	5.6499	4.7725	4.7725
C2	1.5026		1.3206	1.1829	2.3492	3.6119	2.1228	2.1259	2.1259	2.6236	2.6236	4.4516	3.8910	3.8910
O3	2.3379	1.3206		2.2070	1.4210	2.3701	3.2495	2.6061	2.6061	2.0463	2.0463	3.3121	2.6338	2.6338
O4	2.3844	1.1829	2.2070		2.6531	4.1269	2.5396	3.0753	3.0753	2.6273	2.6273	4.7591	4.5402	4.5402
C5	3.6723	2.3492	1.4210	2.6531		1.5107	4.4626	3.9591	3.9591	1.0807	1.0807	2.1348	2.1498	2.1498
C6	4.6826	3.6119	2.3701	4.1269	1.5107		5.6196	4.7730	4.7730	2.1564	2.1564	1.0835	1.0826	1.0826
H7	1.0778	2.1228	3.2495	2.5396	4.4626	5.6196		1.7711	1.7711	4.6697	4.6697	6.5314	5.7537	5.7537
H8	1.0822	2.1259	2.6061	3.0753	3.9591	4.7730	1.7711		1.7477	4.1889	4.5387	5.7788	4.9359	4.6145
H9	1.0822	2.1259	2.6061	3.0753	3.9591	4.7730	1.7711	1.7477		4.5387	4.1889	5.7788	4.6145	4.9359
H10	4.0093	2.6236	2.0463	2.6273	1.0807	2.1564	4.6697	4.1889	4.5387		1.7466	2.4899	3.0544	2.5023
H11	4.0093	2.6236	2.0463	2.6273	1.0807	2.1564	4.6697	4.5387	4.1889	1.7466		2.4899	2.5023	3.0544
H12	5.6499	4.4516	3.3121	4.7591	2.1348	1.0835	6.5314	5.7788	5.7788	2.4899	2.4899		1.7572	1.7572
H13	4.7725	3.8910	2.6338	4.5402	2.1498	1.0826	5.7537	4.9359	4.6145	3.0544	2.5023	1.7572		1.7566
H14	4.7725	3.8910	2.6338	4.5402	2.1498	1.0826	5.7537	4.6145	4.9359	2.5023	3.0544	1.7572	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.648	C1	C2	O4	124.789
C2	C1	H7	109.613	C2	C1	H8	109.593
C2	C1	H9	109.593	C2	O3	C5	117.887
O3	C2	O4	123.564	O3	C5	C6	107.846
O3	C5	H10	109.004	O3	C5	H11	109.004
C5	C6	H12	109.659	C5	C6	H13	110.908
C5	C6	H14	110.908	C6	C5	H10	111.560
C6	C5	H11	111.560	H7	C1	H8	110.161
H7	C1	H9	110.161	H8	C1	H9	107.693
H10	C5	H11	107.817	H12	C6	H13	108.429
H12	C6	H14	108.429	H13	C6	H14	108.433

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

using model chemistry: HF/Def2TZVPP

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	-0.201
2	C	0.512
3	O	-0.375
4	O	-0.464
5	C	0.143
6	C	-0.152
7	H	0.101
8	H	0.078
9	H	0.078
10	H	0.056
11	H	0.056
12	H	0.052
13	H	0.058
14	H	0.058

	x	y	z	Total
	0.215	2.212	0.000	2.222
CHELPG
AIM
ESP

	x	y	z
x	8.667	0.421	0.000
y	0.421	7.815	0.000
z	0.000	0.000	6.283

<r²>	198.826
(<r²>)^1/2	14.101

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

using model chemistry: HF/Def2TZVPP

States and conformations

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