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	hartrees
Energy at 0K	-305.782649
Energy at 298.15K
HF Energy	-305.782649
Nuclear repulsion energy	242.129225

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'	3364	3027	18.17	59.95	0.69	0.81
2	A'	3300	2970	61.93	55.36	0.69	0.82
3	A'	3270	2943	16.44	120.88	0.11	0.20
4	A'	3235	2912	8.24	148.35	0.01	0.02
5	A'	3213	2892	35.27	134.61	0.02	0.04
6	A'	1858	1672	329.29	4.59	0.57	0.72
7	A'	1671	1504	8.10	4.99	0.66	0.80
8	A'	1649	1484	6.38	17.19	0.73	0.84
9	A'	1622	1460	28.83	14.14	0.74	0.85
10	A'	1580	1422	5.89	1.75	0.27	0.42
11	A'	1571	1414	53.94	1.49	0.72	0.84
12	A'	1546	1391	0.92	2.71	0.66	0.79
13	A'	1403	1263	524.52	1.60	0.63	0.78
14	A'	1243	1119	14.23	12.06	0.19	0.32
15	A'	1182	1064	135.14	3.85	0.74	0.85
16	A'	1117	1005	10.71	5.99	0.42	0.59
17	A'	1014	912	18.98	2.73	0.66	0.80
18	A'	904	813	17.98	14.80	0.26	0.41
19	A'	673	605	15.73	9.71	0.33	0.50
20	A'	448	403	1.06	0.46	0.63	0.77
21	A'	381	342	13.41	3.03	0.35	0.51
22	A'	191	172	8.60	0.38	0.69	0.81
23	A"	3339	3005	74.11	8.63	0.75	0.86
24	A"	3321	2989	15.00	56.36	0.75	0.86
25	A"	3307	2976	11.47	84.52	0.75	0.86
26	A"	1634	1470	9.15	14.73	0.75	0.86
27	A"	1628	1465	13.64	14.68	0.75	0.86
28	A"	1416	1274	0.76	16.05	0.75	0.86
29	A"	1297	1167	9.36	1.79	0.75	0.86
30	A"	1202	1082	13.97	2.62	0.75	0.86
31	A"	896	807	0.46	0.18	0.75	0.86
32	A"	651	586	18.26	2.33	0.75	0.86
33	A"	266	240	2.32	0.02	0.75	0.86
34	A"	155	139	10.30	0.01	0.75	0.86
35	A"	100	90	0.13	0.14	0.75	0.86
36	A"	64	57	1.20	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.316	-0.061	0.000
C2	-0.904	-0.573	0.000
O3	0.000	0.433	0.000
O4	-0.576	-1.747	0.000
C5	1.430	0.135	0.000
C6	2.160	1.467	0.000
H7	-3.005	-0.890	0.000
H8	-2.478	0.556	0.874
H9	-2.478	0.556	-0.874
H10	1.656	-0.455	0.876
H11	1.656	-0.455	-0.876
H12	3.231	1.300	0.000
H13	1.901	2.045	-0.878
H14	1.901	2.045	0.878

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5012	2.3677	2.4223	3.7510	4.7291	1.0780	1.0819	1.0819	4.0859	4.0859	5.7115	4.7939	4.7939
C2	1.5012		1.3523	1.2189	2.4395	3.6808	2.1249	2.1244	2.1244	2.7083	2.7083	4.5398	3.9355	3.9355
O3	2.3677	1.3523		2.2540	1.4609	2.3946	3.2835	2.6301	2.6301	2.0731	2.0731	3.3457	2.6422	2.6422
O4	2.4223	1.2189	2.2540		2.7503	4.2200	2.5765	3.1118	3.1118	2.7229	2.7229	4.8758	4.6125	4.6125
C5	3.7510	2.4395	1.4609	2.7503		1.5185	4.5525	4.0265	4.0265	1.0803	1.0803	2.1449	2.1536	2.1536
C6	4.7291	3.6808	2.3946	4.2200	1.5185		5.6774	4.8062	4.8062	2.1718	2.1718	1.0845	1.0824	1.0824
H7	1.0780	2.1249	3.2835	2.5765	4.5525	5.6774		1.7696	1.7696	4.7626	4.7626	6.6100	5.7835	5.7835
H8	1.0819	2.1244	2.6301	3.1118	4.0265	4.8062	1.7696		1.7472	4.2554	4.6011	5.8233	4.9450	4.6245
H9	1.0819	2.1244	2.6301	3.1118	4.0265	4.8062	1.7696	1.7472		4.6011	4.2554	5.8233	4.6245	4.9450
H10	4.0859	2.7083	2.0731	2.7229	1.0803	2.1718	4.7626	4.2554	4.6011		1.7525	2.5162	3.0637	2.5118
H11	4.0859	2.7083	2.0731	2.7229	1.0803	2.1718	4.7626	4.6011	4.2554	1.7525		2.5162	2.5118	3.0637
H12	5.7115	4.5398	3.3457	4.8758	2.1449	1.0845	6.6100	5.8233	5.8233	2.5162	2.5162		1.7596	1.7596
H13	4.7939	3.9355	2.6422	4.6125	2.1536	1.0824	5.7835	4.9450	4.6245	3.0637	2.5118	1.7596		1.7557
H14	4.7939	3.9355	2.6422	4.6125	2.1536	1.0824	5.7835	4.6245	4.9450	2.5118	3.0637	1.7596	1.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.043	C1	C2	O4	125.562
C2	C1	H7	109.866	C2	C1	H8	109.591
C2	C1	H9	109.591	C2	O3	C5	120.207
O3	C2	O4	122.395	O3	C5	C6	106.955
O3	C5	H10	108.399	O3	C5	H11	108.399
C5	C6	H12	109.854	C5	C6	H13	110.674
C5	C6	H14	110.674	C6	C5	H10	112.271
C6	C5	H11	112.271	H7	C1	H8	110.032
H7	C1	H9	110.032	H8	C1	H9	107.696
H10	C5	H11	108.406	H12	C6	H13	108.590
H12	C6	H14	108.590	H13	C6	H14	108.398

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

using model chemistry: HF/LANL2DZ

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	-0.622
2	C	0.579
3	O	-0.515
4	O	-0.429
5	C	-0.030
6	C	-0.541
7	H	0.213
8	H	0.211
9	H	0.211
10	H	0.190
11	H	0.190
12	H	0.169
13	H	0.188
14	H	0.188

	x	y	z	Total
	0.298	2.391	0.000	2.409
CHELPG
AIM
ESP

	x	y	z
x	7.315	0.371	0.000
y	0.371	7.012	0.000
z	0.000	0.000	5.222

<r²>	204.892
(<r²>)^1/2	14.314

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

using model chemistry: HF/LANL2DZ

States and conformations

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