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	hartrees
Energy at 0K	-304.171618
Energy at 298.15K
HF Energy	-304.171618
Nuclear repulsion energy	243.237419

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'	3331	3006	6.79	67.05	0.66	0.80
2	A'	3278	2959	30.66	56.48	0.69	0.82
3	A'	3250	2933	8.56	99.72	0.18	0.31
4	A'	3228	2913	1.12	99.23	0.01	0.03
5	A'	3215	2901	16.16	95.07	0.03	0.06
6	A'	1943	1753	231.48	4.00	0.72	0.84
7	A'	1695	1530	5.28	4.38	0.73	0.85
8	A'	1672	1509	4.90	27.83	0.75	0.85
9	A'	1632	1473	19.62	20.32	0.75	0.86
10	A'	1578	1424	9.32	2.97	0.74	0.85
11	A'	1567	1414	41.34	2.81	0.75	0.86
12	A'	1548	1397	0.32	3.85	0.56	0.72
13	A'	1381	1246	570.15	0.66	0.75	0.86
14	A'	1243	1122	27.86	8.14	0.16	0.27
15	A'	1175	1060	96.87	1.67	0.73	0.84
16	A'	1091	985	5.93	5.80	0.46	0.63
17	A'	987	891	1.00	2.45	0.74	0.85
18	A'	914	825	13.50	15.62	0.29	0.45
19	A'	675	609	13.33	10.16	0.31	0.48
20	A'	436	394	0.65	0.26	0.58	0.73
21	A'	379	342	14.72	2.59	0.34	0.51
22	A'	192	173	6.93	0.30	0.69	0.82
23	A"	3305	2983	46.40	2.39	0.75	0.86
24	A"	3284	2964	3.55	58.59	0.75	0.86
25	A"	3277	2958	0.14	104.82	0.75	0.86
26	A"	1658	1497	6.02	23.82	0.75	0.86
27	A"	1646	1486	9.53	22.42	0.75	0.86
28	A"	1425	1287	0.04	14.11	0.75	0.86
29	A"	1294	1168	8.40	2.69	0.75	0.86
30	A"	1202	1085	17.01	0.87	0.75	0.86
31	A"	905	817	0.55	0.12	0.75	0.86
32	A"	653	590	14.22	1.80	0.75	0.86
33	A"	267	241	2.14	0.00	0.75	0.86
34	A"	155	140	7.94	0.00	0.75	0.86
35	A"	117	106	0.93	0.08	0.75	0.86
36	A"	58	52	0.46	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	-0.014	0.000
C2	-0.906	-0.564	0.000
O3	0.000	0.440	0.000
O4	-0.585	-1.724	0.000
C5	1.418	0.097	0.000
C6	2.167	1.422	0.000
H7	-3.014	-0.825	0.000
H8	-2.443	0.608	0.874
H9	-2.443	0.608	-0.874
H10	1.638	-0.495	0.876
H11	1.638	-0.495	-0.876
H12	3.237	1.249	0.000
H13	1.903	1.995	-0.878
H14	1.903	1.995	0.878

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5014	2.3475	2.4243	3.7233	4.6956	1.0781	1.0826	1.0826	4.0663	4.0663	5.6826	4.7433	4.7433
C2	1.5014		1.3524	1.2037	2.4169	3.6594	2.1240	2.1215	2.1215	2.6920	2.6920	4.5228	3.9003	3.9003
O3	2.3475	1.3524		2.2416	1.4592	2.3795	3.2686	2.5998	2.5998	2.0796	2.0796	3.3368	2.6099	2.6099
O4	2.4243	1.2037	2.2416		2.7074	4.1800	2.5905	3.1078	3.1078	2.6872	2.6872	4.8424	4.5601	4.5601
C5	3.7233	2.4169	1.4592	2.7074		1.5218	4.5274	3.9916	3.9916	1.0798	1.0798	2.1529	2.1469	2.1469
C6	4.6956	3.6594	2.3795	4.1800	1.5218		5.6476	4.7620	4.7620	2.1727	2.1727	1.0836	1.0819	1.0819
H7	1.0781	2.1240	3.2686	2.5905	4.5274	5.6476		1.7738	1.7738	4.7458	4.7458	6.5863	5.7358	5.7358
H8	1.0826	2.1215	2.5998	3.1078	3.9916	4.7620	1.7738		1.7489	4.2275	4.5755	5.7821	4.8862	4.5610
H9	1.0826	2.1215	2.5998	3.1078	3.9916	4.7620	1.7738	1.7489		4.5755	4.2275	5.7821	4.5610	4.8862
H10	4.0663	2.6920	2.0796	2.6872	1.0798	2.1727	4.7458	4.2275	4.5755		1.7516	2.5229	3.0575	2.5042
H11	4.0663	2.6920	2.0796	2.6872	1.0798	2.1727	4.7458	4.5755	4.2275	1.7516		2.5229	2.5042	3.0575
H12	5.6826	4.5228	3.3368	4.8424	2.1529	1.0836	6.5863	5.7821	5.7821	2.5229	2.5229		1.7633	1.7633
H13	4.7433	3.9003	2.6099	4.5601	2.1469	1.0819	5.7358	4.8862	4.5610	3.0575	2.5042	1.7633		1.7567
H14	4.7433	3.9003	2.6099	4.5601	2.1469	1.0819	5.7358	4.5610	4.8862	2.5042	3.0575	1.7633	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.580	C1	C2	O4	126.977
C2	C1	H7	109.763	C2	C1	H8	109.298
C2	C1	H9	109.298	C2	O3	C5	118.492
O3	C2	O4	122.443	O3	C5	C6	105.905
O3	C5	H10	109.075	O3	C5	H11	109.075
C5	C6	H12	110.320	C5	C6	H13	109.940
C5	C6	H14	109.940	C6	C5	H10	112.148
C6	C5	H11	112.148	H7	C1	H8	110.350
H7	C1	H9	110.350	H8	C1	H9	107.743
H10	C5	H11	108.403	H12	C6	H13	109.027
H12	C6	H14	109.027	H13	C6	H14	108.553

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

using model chemistry: HF/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	-0.676
2	C	0.860
3	O	-0.707
4	O	-0.613
5	C	-0.095
6	C	-0.614
7	H	0.245
8	H	0.251
9	H	0.251
10	H	0.226
11	H	0.226
12	H	0.203
13	H	0.223
14	H	0.223

	x	y	z	Total
	0.197	1.967	0.000	1.977
CHELPG
AIM
ESP

	x	y	z
x	7.160	0.368	0.000
y	0.368	6.527	0.000
z	0.000	0.000	4.930

<r²>	202.129
(<r²>)^1/2	14.217

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

using model chemistry: HF/3-21G*

States and conformations

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