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	hartrees
Energy at 0K	-307.705674
Energy at 298.15K
HF Energy	-307.705674
Nuclear repulsion energy	244.216291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3051	5.77
2	A'	3122	3003	20.89
3	A'	3060	2942	3.24
4	A'	3055	2938	15.02
5	A'	3047	2930	15.49
6	A'	1817	1748	257.12
7	A'	1515	1456	6.58
8	A'	1492	1434	2.86
9	A'	1464	1407	14.42
10	A'	1424	1369	7.12
11	A'	1399	1345	52.95
12	A'	1382	1329	27.15
13	A'	1276	1227	403.95
14	A'	1139	1095	13.15
15	A'	1084	1042	103.18
16	A'	1011	972	7.63
17	A'	957	920	5.22
18	A'	866	833	7.64
19	A'	643	618	5.81
20	A'	429	413	0.87
21	A'	369	355	9.14
22	A'	193	186	5.34
23	A"	3128	3008	32.97
24	A"	3126	3006	3.53
25	A"	3092	2973	6.29
26	A"	1480	1423	6.87
27	A"	1470	1414	8.19
28	A"	1295	1245	1.11
29	A"	1176	1131	3.74
30	A"	1062	1021	6.40
31	A"	808	777	1.04
32	A"	611	587	4.13
33	A"	261	251	1.02
34	A"	153	147	4.11
35	A"	64	61	0.21
36	A"	53	51	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.304	0.030	0.000
C2	-0.906	-0.517	0.000
O3	0.000	0.476	0.000
O4	-0.614	-1.685	0.000
C5	1.378	0.068	0.000
C6	2.228	1.314	0.000
H7	-3.016	-0.791	0.000
H8	-2.459	0.658	0.878
H9	-2.459	0.658	-0.878
H10	1.562	-0.552	0.880
H11	1.562	-0.552	-0.880
H12	3.284	1.040	0.000
H13	2.032	1.922	-0.884
H14	2.032	1.922	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5015	2.3470	2.4080	3.6828	4.7106	1.0861	1.0908	1.0908	4.0078	4.0078	5.6791	4.8131	4.8131
C2	1.5015		1.3447	1.2037	2.3585	3.6302	2.1271	2.1366	2.1366	2.6207	2.6207	4.4707	3.9200	3.9200
O3	2.3470	1.3447		2.2468	1.4375	2.3804	3.2709	2.6176	2.6176	2.0665	2.0665	3.3324	2.6462	2.6462
O4	2.4080	1.2037	2.2468		2.6542	4.1321	2.5627	3.1091	3.1091	2.6068	2.6068	4.7567	4.5602	4.5602
C5	3.6828	2.3585	1.4375	2.6542		1.5081	4.4772	3.9807	3.9807	1.0917	1.0917	2.1395	2.1553	2.1553
C6	4.7106	3.6302	2.3804	4.1321	1.5081		5.6503	4.8136	4.8136	2.1676	2.1676	1.0913	1.0907	1.0907
H7	1.0861	2.1271	3.2709	2.5627	4.4772	5.6503		1.7833	1.7833	4.6678	4.6678	6.5606	5.7983	5.7983
H8	1.0908	2.1366	2.6176	3.1091	3.9807	4.8136	1.7833		1.7566	4.1994	4.5525	5.8227	4.9876	4.6658
H9	1.0908	2.1366	2.6176	3.1091	3.9807	4.8136	1.7833	1.7566		4.5525	4.1994	5.8227	4.6658	4.9876
H10	4.0078	2.6207	2.0665	2.6068	1.0917	2.1676	4.6678	4.1994	4.5525		1.7592	2.5047	3.0741	2.5177
H11	4.0078	2.6207	2.0665	2.6068	1.0917	2.1676	4.6678	4.5525	4.1994	1.7592		2.5047	2.5177	3.0741
H12	5.6791	4.4707	3.3324	4.7567	2.1395	1.0913	6.5606	5.8227	5.8227	2.5047	2.5047		1.7682	1.7682
H13	4.8131	3.9200	2.6462	4.5602	2.1553	1.0907	5.7983	4.9876	4.6658	3.0741	2.5177	1.7682		1.7689
H14	4.8131	3.9200	2.6462	4.5602	2.1553	1.0907	5.7983	4.6658	4.9876	2.5177	3.0741	1.7682	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.981	C1	C2	O4	125.429
C2	C1	H7	109.531	C2	C1	H8	110.008
C2	C1	H9	110.008	C2	O3	C5	115.885
O3	C2	O4	123.590	O3	C5	C6	107.803
O3	C5	H10	108.823	O3	C5	H11	108.823
C5	C6	H12	109.749	C5	C6	H13	111.046
C5	C6	H14	111.046	C6	C5	H10	111.978
C6	C5	H11	111.978	H7	C1	H8	110.005
H7	C1	H9	110.005	H8	C1	H9	107.258
H10	C5	H11	107.363	H12	C6	H13	108.269
H12	C6	H14	108.269	H13	C6	H14	108.371

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

using model chemistry: B3PW91/cc-pVTZ

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	0.279
3	O	-0.233
4	O	-0.316
5	C	0.024
6	C	-0.262
7	H	0.112
8	H	0.103
9	H	0.103
10	H	0.085
11	H	0.085
12	H	0.089
13	H	0.093
14	H	0.093

	x	y	z	Total
	0.283	1.999	0.000	2.019
CHELPG
AIM
ESP

	x	y	z
x	9.758	0.562	0.000
y	0.562	8.256	0.000
z	0.000	0.000	6.486

<r²>	200.411
(<r²>)^1/2	14.157

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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