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	hartrees
Energy at 0K	-307.489250
Energy at 298.15K
HF Energy	-307.489250
Nuclear repulsion energy	244.414892

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'	3191	3064	4.86	60.11	0.68	0.81
2	A'	3140	3015	20.09	71.42	0.70	0.82
3	A'	3075	2952	2.41	128.56	0.00	0.01
4	A'	3070	2947	14.88	113.96	0.06	0.12
5	A'	3061	2939	14.57	160.43	0.00	0.01
6	A'	1832	1759	281.30	4.45	0.27	0.43
7	A'	1519	1459	7.60	1.69	0.75	0.86
8	A'	1496	1437	3.38	13.30	0.75	0.85
9	A'	1469	1410	14.46	8.31	0.67	0.80
10	A'	1435	1377	6.17	2.94	0.75	0.86
11	A'	1406	1350	75.56	0.79	0.73	0.85
12	A'	1389	1334	21.58	2.32	0.71	0.83
13	A'	1288	1237	414.02	0.31	0.25	0.40
14	A'	1148	1102	12.08	7.41	0.13	0.22
15	A'	1093	1050	101.67	2.57	0.75	0.86
16	A'	1018	977	7.60	1.21	0.20	0.34
17	A'	966	928	6.36	2.36	0.14	0.25
18	A'	874	839	8.68	6.76	0.32	0.48
19	A'	650	624	5.56	7.70	0.31	0.48
20	A'	435	418	0.89	0.34	0.66	0.80
21	A'	374	359	9.29	2.91	0.29	0.45
22	A'	195	187	5.58	0.32	0.63	0.77
23	A"	3147	3022	31.87	25.59	0.75	0.86
24	A"	3146	3020	2.42	50.14	0.75	0.86
25	A"	3111	2987	6.84	81.08	0.75	0.86
26	A"	1484	1424	8.09	10.33	0.75	0.86
27	A"	1474	1415	10.76	8.38	0.75	0.86
28	A"	1303	1251	0.98	9.24	0.75	0.86
29	A"	1182	1134	4.24	0.69	0.75	0.86
30	A"	1067	1024	6.87	0.20	0.75	0.86
31	A"	813	781	0.88	0.18	0.75	0.86
32	A"	611	587	5.09	1.42	0.75	0.86
33	A"	268	257	1.09	0.08	0.75	0.86
34	A"	156	150	5.00	0.02	0.75	0.86
35	A"	65	62	0.36	0.37	0.75	0.86
36	A"	30	29	0.53	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.302	0.028	0.000
C2	-0.906	-0.517	0.000
O3	0.000	0.474	0.000
O4	-0.611	-1.684	0.000
C5	1.378	0.069	0.000
C6	2.223	1.316	0.000
H7	-3.013	-0.795	0.000
H8	-2.458	0.656	0.879
H9	-2.458	0.656	-0.879
H10	1.564	-0.550	0.881
H11	1.564	-0.550	-0.881
H12	3.281	1.044	0.000
H13	2.025	1.923	-0.885
H14	2.025	1.923	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4993	2.3450	2.4061	3.6808	4.7045	1.0871	1.0915	1.0915	4.0077	4.0077	5.6746	4.8062	4.8062
C2	1.4993		1.3429	1.2028	2.3582	3.6259	2.1251	2.1349	2.1349	2.6228	2.6228	4.4682	3.9151	3.9151
O3	2.3450	1.3429		2.2426	1.4366	2.3766	3.2690	2.6166	2.6166	2.0670	2.0670	3.3298	2.6426	2.6426
O4	2.4061	1.2028	2.2426		2.6514	4.1263	2.5608	3.1072	3.1072	2.6065	2.6065	4.7527	4.5540	4.5540
C5	3.6808	2.3582	1.4366	2.6514		1.5057	4.4752	3.9790	3.9790	1.0927	1.0927	2.1378	2.1537	2.1537
C6	4.7045	3.6259	2.3766	4.1263	1.5057		5.6447	4.8078	4.8078	2.1658	2.1658	1.0921	1.0914	1.0914
H7	1.0871	2.1251	3.2690	2.5608	4.4752	5.6447		1.7846	1.7846	4.6676	4.6676	6.5565	5.7921	5.7921
H8	1.0915	2.1349	2.6166	3.1072	3.9790	4.8078	1.7846		1.7589	4.1991	4.5531	5.8183	4.9816	4.6585
H9	1.0915	2.1349	2.6166	3.1072	3.9790	4.8078	1.7846	1.7589		4.5531	4.1991	5.8183	4.6585	4.9816
H10	4.0077	2.6228	2.0670	2.6065	1.0927	2.1658	4.6676	4.1991	4.5531		1.7616	2.5028	3.0735	2.5155
H11	4.0077	2.6228	2.0670	2.6065	1.0927	2.1658	4.6676	4.5531	4.1991	1.7616		2.5028	2.5155	3.0735
H12	5.6746	4.4682	3.3298	4.7527	2.1378	1.0921	6.5565	5.8183	5.8183	2.5028	2.5028		1.7695	1.7695
H13	4.8062	3.9151	2.6426	4.5540	2.1537	1.0914	5.7921	4.9816	4.6585	3.0735	2.5155	1.7695		1.7706
H14	4.8062	3.9151	2.6426	4.5540	2.1537	1.0914	5.7921	4.6585	4.9816	2.5155	3.0735	1.7695	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.073	C1	C2	O4	125.513
C2	C1	H7	109.474	C2	C1	H8	109.989
C2	C1	H9	109.989	C2	O3	C5	116.033
O3	C2	O4	123.414	O3	C5	C6	107.729
O3	C5	H10	108.860	O3	C5	H11	108.860
C5	C6	H12	109.730	C5	C6	H13	111.041
C5	C6	H14	111.041	C6	C5	H10	111.945
C6	C5	H11	111.945	H7	C1	H8	110.000
H7	C1	H9	110.000	H8	C1	H9	107.363
H10	C5	H11	107.432	H12	C6	H13	108.260
H12	C6	H14	108.260	H13	C6	H14	108.420

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

using model chemistry: HSEh1PBE/TZVP

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	-0.401
2	C	0.257
3	O	-0.182
4	O	-0.321
5	C	-0.108
6	C	-0.333
7	H	0.155
8	H	0.145
9	H	0.145
10	H	0.135
11	H	0.135
12	H	0.122
13	H	0.127
14	H	0.127

	x	y	z	Total
	0.304	2.033	0.000	2.056
CHELPG
AIM
ESP

	x	y	z
x	9.318	0.484	0.000
y	0.484	8.259	0.000
z	0.000	0.000	6.456

<r²>	200.261
(<r²>)^1/2	14.151

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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