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	hartrees
Energy at 0K	-307.451338
Energy at 298.15K
HF Energy	-307.128234
Nuclear repulsion energy	242.610354

Atom	x (Å)	y (Å)	z (Å)
C1	-2.319	0.032	0.000
C2	-0.914	-0.517	0.000
O3	0.000	0.485	0.000
O4	-0.616	-1.696	0.000
C5	1.389	0.064	0.000
C6	2.241	1.317	0.000
H7	-3.031	-0.796	0.000
H8	-2.472	0.662	0.885
H9	-2.472	0.662	-0.885
H10	1.566	-0.556	0.887
H11	1.566	-0.556	-0.887
H12	3.302	1.038	0.000
H13	2.042	1.925	-0.891
H14	2.042	1.925	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5079	2.3628	2.4263	3.7081	4.7374	1.0924	1.0969	1.0969	4.0277	4.0277	5.7107	4.8373	4.8373
C2	1.5079		1.3567	1.2164	2.3756	3.6496	2.1351	2.1443	2.1443	2.6342	2.6342	4.4944	3.9371	3.9371
O3	2.3628	1.3567		2.2664	1.4517	2.3903	3.2910	2.6313	2.6313	2.0794	2.0794	3.3484	2.6531	2.6531
O4	2.4263	1.2164	2.2664		2.6674	4.1519	2.5778	3.1286	3.1286	2.6158	2.6158	4.7775	4.5795	4.5795
C5	3.7081	2.3756	1.4517	2.6674		1.5154	4.5032	4.0059	4.0059	1.0968	1.0968	2.1471	2.1647	2.1647
C6	4.7374	3.6496	2.3903	4.1519	1.5154		5.6799	4.8396	4.8396	2.1804	2.1804	1.0978	1.0968	1.0968
H7	1.0924	2.1351	3.2910	2.5778	4.5032	5.6799		1.7950	1.7950	4.6878	4.6878	6.5939	5.8260	5.8260
H8	1.0969	2.1443	2.6313	3.1286	4.0059	4.8396	1.7950		1.7697	4.2173	4.5744	5.8538	5.0128	4.6876
H9	1.0969	2.1443	2.6313	3.1286	4.0059	4.8396	1.7950	1.7697		4.5744	4.2173	5.8538	4.6876	5.0128
H10	4.0277	2.6342	2.0794	2.6158	1.0968	2.1804	4.6878	4.2173	4.5744		1.7741	2.5192	3.0901	2.5272
H11	4.0277	2.6342	2.0794	2.6158	1.0968	2.1804	4.6878	4.5744	4.2173	1.7741		2.5192	2.5272	3.0901
H12	5.7107	4.4944	3.3484	4.7775	2.1471	1.0978	6.5939	5.8538	5.8538	2.5192	2.5192		1.7802	1.7802
H13	4.8373	3.9371	2.6531	4.5795	2.1647	1.0968	5.8260	5.0128	4.6876	3.0901	2.5272	1.7802		1.7821
H14	4.8373	3.9371	2.6531	4.5795	2.1647	1.0968	5.8260	4.6876	5.0128	2.5272	3.0901	1.7802	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.035	C1	C2	O4	125.568
C2	C1	H7	109.357	C2	C1	H8	109.806
C2	C1	H9	109.806	C2	O3	C5	115.498
O3	C2	O4	123.396	O3	C5	C6	107.318
O3	C5	H10	108.558	O3	C5	H11	108.558
C5	C6	H12	109.459	C5	C6	H13	110.904
C5	C6	H14	110.904	C6	C5	H10	112.172
C6	C5	H11	112.172	H7	C1	H8	110.153
H7	C1	H9	110.153	H8	C1	H9	107.545
H10	C5	H11	107.954	H12	C6	H13	108.422
H12	C6	H14	108.422	H13	C6	H14	108.660

Number	Element	Mulliken
1	C	1.139
2	C	0.514
3	O	-0.714
4	O	-0.923
5	C	2.086
6	C	0.494
7	H	-0.360
8	H	-0.138
9	H	-0.138
10	H	-0.584
11	H	-0.584
12	H	-0.375
13	H	-0.209
14	H	-0.209

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

using model chemistry: B2PLYP/daug-cc-pVDZ

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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	x	y	z	Total
	0.316	2.016	0.000	2.040
CHELPG
AIM
ESP

	x	y	z
x	10.462	0.610	0.000
y	0.610	9.056	0.000
z	0.000	0.000	7.068

<r²>	203.013
(<r²>)^1/2	14.248

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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