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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	3016	6.79	67.05	0.66	0.80
2	A'	3278	2969	30.66	56.48	0.69	0.82
3	A'	3250	2943	8.56	99.72	0.18	0.31
4	A'	3228	2923	1.12	99.23	0.01	0.03
5	A'	3215	2911	16.16	95.07	0.03	0.06
6	A'	1943	1759	231.48	4.00	0.72	0.84
7	A'	1695	1535	5.28	4.38	0.73	0.85
8	A'	1672	1514	4.90	27.83	0.75	0.85
9	A'	1632	1478	19.62	20.32	0.75	0.86
10	A'	1578	1429	9.32	2.97	0.74	0.85
11	A'	1567	1419	41.34	2.81	0.75	0.86
12	A'	1548	1401	0.32	3.85	0.56	0.72
13	A'	1381	1250	570.15	0.66	0.75	0.86
14	A'	1243	1125	27.86	8.14	0.16	0.27
15	A'	1175	1064	96.87	1.67	0.73	0.84
16	A'	1091	988	5.93	5.80	0.46	0.63
17	A'	987	894	1.00	2.45	0.74	0.85
18	A'	914	828	13.50	15.62	0.29	0.45
19	A'	675	611	13.33	10.16	0.31	0.48
20	A'	436	395	0.65	0.26	0.58	0.73
21	A'	379	343	14.72	2.59	0.34	0.51
22	A'	192	174	6.93	0.30	0.69	0.82
23	A"	3305	2993	46.40	2.39	0.75	0.86
24	A"	3284	2974	3.55	58.59	0.75	0.86
25	A"	3277	2968	0.14	104.82	0.75	0.86
26	A"	1658	1502	6.02	23.82	0.75	0.86
27	A"	1646	1490	9.53	22.42	0.75	0.86
28	A"	1425	1291	0.04	14.11	0.75	0.86
29	A"	1294	1172	8.40	2.69	0.75	0.86
30	A"	1202	1089	17.01	0.87	0.75	0.86
31	A"	905	820	0.55	0.12	0.75	0.86
32	A"	653	592	14.22	1.80	0.75	0.86
33	A"	267	242	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)