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	hartrees
Energy at 0K	-307.589311
Energy at 298.15K
HF Energy	-307.207548
Nuclear repulsion energy	243.713433

Atom	x (Å)	y (Å)	z (Å)
C1	-2.309	0.029	0.000
C2	-0.910	-0.519	0.000
O3	0.000	0.479	0.000
O4	-0.613	-1.691	0.000
C5	1.385	0.067	0.000
C6	2.229	1.319	0.000
H7	-3.019	-0.790	0.000
H8	-2.461	0.655	0.878
H9	-2.461	0.655	-0.878
H10	1.565	-0.549	0.880
H11	1.565	-0.549	-0.880
H12	3.285	1.049	0.000
H13	2.029	1.922	-0.883
H14	2.029	1.922	0.883

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5032	2.3528	2.4158	3.6947	4.7184	1.0840	1.0883	1.0883	4.0148	4.0148	5.6862	4.8152	4.8152
C2	1.5032		1.3506	1.2088	2.3685	3.6376	2.1265	2.1339	2.1339	2.6265	2.6265	4.4779	3.9213	3.9213
O3	2.3528	1.3506		2.2550	1.4453	2.3823	3.2750	2.6186	2.6186	2.0689	2.0689	3.3337	2.6419	2.6419
O4	2.4158	1.2088	2.2550		2.6611	4.1397	2.5688	3.1122	3.1122	2.6116	2.6116	4.7643	4.5624	4.5624
C5	3.6947	2.3685	1.4453	2.6611		1.5102	4.4866	3.9885	3.9885	1.0887	1.0887	2.1385	2.1537	2.1537
C6	4.7184	3.6376	2.3823	4.1397	1.5102		5.6563	4.8177	4.8177	2.1691	2.1691	1.0891	1.0884	1.0884
H7	1.0840	2.1265	3.2750	2.5688	4.4866	5.6563		1.7804	1.7804	4.6737	4.6737	6.5664	5.7983	5.7983
H8	1.0883	2.1339	2.6186	3.1122	3.9885	4.8177	1.7804		1.7556	4.2019	4.5546	5.8255	4.9867	4.6654
H9	1.0883	2.1339	2.6186	3.1122	3.9885	4.8177	1.7804	1.7556		4.5546	4.2019	5.8255	4.6654	4.9867
H10	4.0148	2.6265	2.0689	2.6116	1.0887	2.1691	4.6737	4.2019	4.5546		1.7593	2.5071	3.0711	2.5147
H11	4.0148	2.6265	2.0689	2.6116	1.0887	2.1691	4.6737	4.5546	4.2019	1.7593		2.5071	2.5147	3.0711
H12	5.6862	4.4779	3.3337	4.7643	2.1385	1.0891	6.5664	5.8255	5.8255	2.5071	2.5071		1.7661	1.7661
H13	4.8152	3.9213	2.6419	4.5624	2.1537	1.0884	5.7983	4.9867	4.6654	3.0711	2.5147	1.7661		1.7666
H14	4.8152	3.9213	2.6419	4.5624	2.1537	1.0884	5.7983	4.6654	4.9867	2.5147	3.0711	1.7661	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.952	C1	C2	O4	125.602
C2	C1	H7	109.490	C2	C1	H8	109.825
C2	C1	H9	109.825	C2	O3	C5	115.755
O3	C2	O4	123.446	O3	C5	C6	107.400
O3	C5	H10	108.646	O3	C5	H11	108.646
C5	C6	H12	109.648	C5	C6	H13	110.906
C5	C6	H14	110.906	C6	C5	H10	112.130
C6	C5	H11	112.130	H7	C1	H8	110.080
H7	C1	H9	110.080	H8	C1	H9	107.517
H10	C5	H11	107.792	H12	C6	H13	108.402
H12	C6	H14	108.402	H13	C6	H14	108.502

Number	Element	Mulliken
1	C	-0.595
2	C	0.875
3	O	-0.061
4	O	-1.331
5	C	-0.422
6	C	-0.998
7	H	0.366
8	H	0.208
9	H	0.208
10	H	0.412
11	H	0.412
12	H	0.323
13	H	0.301
14	H	0.301

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

using model chemistry: B2PLYP/daug-cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.318	2.019	0.000	2.044
CHELPG
AIM
ESP

<r²>	201.459
(<r²>)^1/2	14.194

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

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

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