Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C₄H₈O₂ (Ethyl acetate)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.307	0.030	0.000
C2	-0.909	-0.518	0.000
O3	0.000	0.479	0.000
O4	-0.613	-1.689	0.000
C5	1.384	0.066	0.000
C6	2.227	1.317	0.000
H7	-3.016	-0.788	0.000
H8	-2.457	0.655	0.877
H9	-2.457	0.655	-0.877
H10	1.563	-0.549	0.879
H11	1.563	-0.549	-0.879
H12	3.282	1.047	0.000
H13	2.027	1.920	-0.883
H14	2.027	1.920	0.883

Atom - Atom Distances (Å)

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5016	2.3498	2.4136	3.6906	4.7129	1.0834	1.0877	1.0877	4.0104	4.0104	5.6802	4.8092	4.8092
C2	1.5016		1.3491	1.2075	2.3661	3.6338	2.1246	2.1318	2.1318	2.6239	2.6239	4.4736	3.9171	3.9171
O3	2.3498	1.3491		2.2525	1.4438	2.3798	3.2716	2.6152	2.6152	2.0669	2.0669	3.3306	2.6391	2.6391
O4	2.4136	1.2075	2.2525		2.6584	4.1354	2.5669	3.1093	3.1093	2.6091	2.6091	4.7596	4.5575	4.5575
C5	3.6906	2.3661	1.4438	2.6584		1.5086	4.4823	3.9837	3.9837	1.0880	1.0880	2.1365	2.1515	2.1515
C6	4.7129	3.6338	2.3798	4.1354	1.5086		5.6504	4.8116	4.8116	2.1670	2.1670	1.0885	1.0877	1.0877
H7	1.0834	2.1246	3.2716	2.5669	4.4823	5.6504		1.7794	1.7794	4.6692	4.6692	6.5601	5.7919	5.7919
H8	1.0877	2.1318	2.6152	3.1093	3.9837	4.8116	1.7794		1.7547	4.1968	4.5496	5.8189	4.9804	4.6589
H9	1.0877	2.1318	2.6152	3.1093	3.9837	4.8116	1.7794	1.7547		4.5496	4.1968	5.8189	4.6589	4.9804
H10	4.0104	2.6239	2.0669	2.6091	1.0880	2.1670	4.6692	4.1968	4.5496		1.7586	2.5049	3.0685	2.5121
H11	4.0104	2.6239	2.0669	2.6091	1.0880	2.1670	4.6692	4.5496	4.1968	1.7586		2.5049	2.5121	3.0685
H12	5.6802	4.4736	3.3306	4.7596	2.1365	1.0885	6.5601	5.8189	5.8189	2.5049	2.5049		1.7652	1.7652
H13	4.8092	3.9171	2.6391	4.5575	2.1515	1.0877	5.7919	4.9804	4.6589	3.0685	2.5121	1.7652		1.7656
H14	4.8092	3.9171	2.6391	4.5575	2.1515	1.0877	5.7919	4.6589	4.9804	2.5121	3.0685	1.7652	1.7656

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	110.920		C1	C2	O4	125.635
C2	C1	H7	109.491		C2	C1	H8	109.807
C2	C1	H9	109.807		C2	O3	C5	115.764
O3	C2	O4	123.445		O3	C5	C6	107.403
O3	C5	H10	108.629		O3	C5	H11	108.629
C5	C6	H12	109.646		C5	C6	H13	110.889
C5	C6	H14	110.889		C6	C5	H10	112.125
C6	C5	H11	112.125		H7	C1	H8	110.086
H7	C1	H9	110.086		H8	C1	H9	107.539
H10	C5	H11	107.832		H12	C6	H13	108.416
H12	C6	H14	108.416		H13	C6	H14	108.513