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	hartrees
Energy at 0K	-303.417540
Energy at 298.15K
HF Energy	-303.417540
Nuclear repulsion energy	238.543772

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'	3552	3133	0.59	31.57	0.74	0.85
2	A'	3543	3125	0.04	35.04	0.73	0.84
3	A'	3368	2971	0.25	42.41	0.01	0.02
4	A'	3361	2965	1.94	45.02	0.00	0.00
5	A'	3334	2941	3.94	34.34	0.11	0.19
6	A'	1926	1699	76.82	1.70	0.30	0.46
7	A'	1698	1498	4.66	6.00	0.75	0.86
8	A'	1669	1472	4.26	21.08	0.74	0.85
9	A'	1667	1471	9.24	13.82	0.75	0.85
10	A'	1582	1396	2.80	7.43	0.65	0.79
11	A'	1545	1363	8.64	5.78	0.64	0.78
12	A'	1491	1315	10.61	1.72	0.72	0.84
13	A'	1341	1183	261.06	0.60	0.72	0.84
14	A'	1243	1096	8.09	5.12	0.21	0.34
15	A'	1177	1038	5.38	4.51	0.74	0.85
16	A'	1078	951	9.63	1.25	0.33	0.50
17	A'	1002	884	3.01	2.70	0.74	0.85
18	A'	920	811	3.43	6.86	0.19	0.32
19	A'	624	551	6.88	7.19	0.37	0.54
20	A'	413	364	0.31	0.28	0.72	0.84
21	A'	362	319	5.33	2.65	0.40	0.57
22	A'	191	168	2.65	0.16	0.55	0.71
23	A"	3547	3128	0.21	22.09	0.75	0.86
24	A"	3529	3113	0.44	29.70	0.75	0.86
25	A"	3437	3032	3.60	26.28	0.75	0.86
26	A"	1682	1484	3.93	17.69	0.75	0.86
27	A"	1666	1469	5.45	16.45	0.75	0.86
28	A"	1369	1207	0.02	12.55	0.75	0.86
29	A"	1234	1089	5.87	3.15	0.75	0.86
30	A"	1116	984	8.12	0.76	0.75	0.86
31	A"	868	766	1.86	0.04	0.75	0.86
32	A"	559	493	2.50	0.89	0.75	0.86
33	A"	230	203	1.02	0.01	0.75	0.86
34	A"	150	132	2.55	0.01	0.75	0.86
35	A"	54	48	0.02	0.20	0.75	0.86
36	A"	40	35	0.12	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.368	0.109	0.000
C2	-0.943	-0.496	0.000
O3	0.000	0.561	0.000
O4	-0.633	-1.701	0.000
C5	1.368	0.018	0.000
C6	2.342	1.214	0.000
H7	-3.108	-0.700	0.000
H8	-2.514	0.735	0.890
H9	-2.514	0.735	-0.890
H10	1.528	-0.619	0.893
H11	1.528	-0.619	-0.893
H12	3.377	0.848	0.000
H13	2.188	1.835	-0.891
H14	2.188	1.835	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5476	2.4106	2.5064	3.7369	4.8377	1.0965	1.0984	1.0984	4.0630	4.0630	5.7920	4.9528	4.9528
C2	1.5476		1.4166	1.2438	2.3678	3.7035	2.1745	2.1854	2.1854	2.6309	2.6309	4.5243	4.0040	4.0040
O3	2.4106	1.4166		2.3484	1.4716	2.4313	3.3542	2.6728	2.6728	2.1273	2.1273	3.3890	2.6842	2.6842
O4	2.5064	1.2438	2.3484		2.6382	4.1648	2.6694	3.2035	3.2035	2.5770	2.5770	4.7514	4.6101	4.6101
C5	3.7369	2.3678	1.4716	2.6382		1.5419	4.5334	4.0468	4.0468	1.1089	1.1089	2.1734	2.1831	2.1831
C6	4.8377	3.7035	2.4313	4.1648	1.5419		5.7764	4.9602	4.9602	2.1951	2.1951	1.0976	1.0972	1.0972
H7	1.0965	2.1745	3.3542	2.6694	4.5334	5.7764		1.7904	1.7904	4.7225	4.7225	6.6672	5.9389	5.9389
H8	1.0984	2.1854	2.6728	3.2035	4.0468	4.9602	1.7904		1.7808	4.2632	4.6212	5.9589	5.1473	4.8290
H9	1.0984	2.1854	2.6728	3.2035	4.0468	4.9602	1.7904	1.7808		4.6212	4.2632	5.9589	4.8290	5.1473
H10	4.0630	2.6309	2.1273	2.5770	1.1089	2.1951	4.7225	4.2632	4.6212		1.7863	2.5231	3.1049	2.5408
H11	4.0630	2.6309	2.1273	2.5770	1.1089	2.1951	4.7225	4.6212	4.2632	1.7863		2.5231	2.5408	3.1049
H12	5.7920	4.5243	3.3890	4.7514	2.1734	1.0976	6.6672	5.9589	5.9589	2.5231	2.5231		1.7838	1.7838
H13	4.9528	4.0040	2.6842	4.6101	2.1831	1.0972	5.9389	5.1473	4.8290	3.1049	2.5408	1.7838		1.7828
H14	4.9528	4.0040	2.6842	4.6101	2.1831	1.0972	5.9389	4.8290	5.1473	2.5408	3.1049	1.7838	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.746	C1	C2	O4	127.432
C2	C1	H7	109.461	C2	C1	H8	110.206
C2	C1	H9	110.206	C2	O3	C5	110.120
O3	C2	O4	123.822	O3	C5	C6	107.547
O3	C5	H10	110.262	O3	C5	H11	110.262
C5	C6	H12	109.703	C5	C6	H13	110.494
C5	C6	H14	110.494	C6	C5	H10	110.742
C6	C5	H11	110.742	H7	C1	H8	109.315
H7	C1	H9	109.315	H8	C1	H9	108.315
H10	C5	H11	107.309	H12	C6	H13	108.720
H12	C6	H14	108.720	H13	C6	H14	108.663

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

using model chemistry: PBE1PBE/STO-3G

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	-0.257
2	C	0.212
3	O	-0.177
4	O	-0.219
5	C	-0.050
6	C	-0.238
7	H	0.097
8	H	0.097
9	H	0.097
10	H	0.088
11	H	0.088
12	H	0.087
13	H	0.088
14	H	0.088

	x	y	z	Total
	0.372	1.077	0.000	1.139
CHELPG
AIM
ESP

	x	y	z
x	5.191	0.369	0.000
y	0.369	4.154	0.000
z	0.000	0.000	2.695

<r²>	205.698
(<r²>)^1/2	14.342

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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