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	hartrees
Energy at 0K	-307.684035
Energy at 298.15K
HF Energy	-307.684035
Nuclear repulsion energy	245.149074

Atom	x (Å)	y (Å)	z (Å)
C1	-2.300	0.039	0.000
C2	-0.906	-0.506	0.000
O3	0.000	0.480	0.000
O4	-0.612	-1.670	0.000
C5	1.370	0.058	0.000
C6	2.230	1.291	0.000
H7	-3.009	-0.779	0.000
H8	-2.452	0.665	0.876
H9	-2.452	0.665	-0.876
H10	1.543	-0.562	0.877
H11	1.543	-0.562	-0.877
H12	3.280	1.005	0.000
H13	2.042	1.898	-0.882
H14	2.042	1.898	0.882

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4965	2.3420	2.4024	3.6700	4.7003	1.0827	1.0873	1.0873	3.9875	3.9875	5.6631	4.8047	4.8047
C2	1.4965		1.3392	1.2009	2.3453	3.6151	2.1204	2.1279	2.1279	2.6023	2.6023	4.4509	3.9050	3.9050
O3	2.3420	1.3392		2.2354	1.4332	2.3733	3.2619	2.6107	2.6107	2.0581	2.0581	3.3218	2.6378	2.6378
O4	2.4024	1.2009	2.2354		2.6299	4.1046	2.5574	3.0994	3.0994	2.5770	2.5770	4.7229	4.5335	4.5335
C5	3.6700	2.3453	1.4332	2.6299		1.5032	4.4584	3.9679	3.9679	1.0883	1.0883	2.1319	2.1479	2.1479
C6	4.7003	3.6151	2.3733	4.1046	1.5032		5.6337	4.8049	4.8049	2.1624	2.1624	1.0878	1.0873	1.0873
H7	1.0827	2.1204	3.2619	2.5574	4.4584	5.6337		1.7784	1.7784	4.6409	4.6409	6.5374	5.7842	5.7842
H8	1.0873	2.1279	2.6107	3.0994	3.9679	4.8049	1.7784		1.7522	4.1795	4.5323	5.8088	4.9808	4.6602
H9	1.0873	2.1279	2.6107	3.0994	3.9679	4.8049	1.7784	1.7522		4.5323	4.1795	5.8088	4.6602	4.9808
H10	3.9875	2.6023	2.0581	2.5770	1.0883	2.1624	4.6409	4.1795	4.5323		1.7541	2.4987	3.0653	2.5103
H11	3.9875	2.6023	2.0581	2.5770	1.0883	2.1624	4.6409	4.5323	4.1795	1.7541		2.4987	2.5103	3.0653
H12	5.6631	4.4509	3.3218	4.7229	2.1319	1.0878	6.5374	5.8088	5.8088	2.4987	2.4987		1.7631	1.7631
H13	4.8047	3.9050	2.6378	4.5335	2.1479	1.0873	5.7842	4.9808	4.6602	3.0653	2.5103	1.7631		1.7641
H14	4.8047	3.9050	2.6378	4.5335	2.1479	1.0873	5.7842	4.6602	4.9808	2.5103	3.0653	1.7631	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.239	C1	C2	O4	125.553
C2	C1	H7	109.547	C2	C1	H8	109.875
C2	C1	H9	109.875	C2	O3	C5	115.505
O3	C2	O4	123.208	O3	C5	C6	107.826
O3	C5	H10	108.644	O3	C5	H11	108.644
C5	C6	H12	109.694	C5	C6	H13	111.008
C5	C6	H14	111.008	C6	C5	H10	112.121
C6	C5	H11	112.121	H7	C1	H8	110.076
H7	C1	H9	110.076	H8	C1	H9	107.367
H10	C5	H11	107.391	H12	C6	H13	108.304
H12	C6	H14	108.304	H13	C6	H14	108.437

Number	Element	Mulliken
1	C	-0.991
2	C	1.046
3	O	-0.080
4	O	-1.373
5	C	-0.674
6	C	-1.471
7	H	0.377
8	H	0.351
9	H	0.351
10	H	0.598
11	H	0.598
12	H	0.436
13	H	0.417
14	H	0.417

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

using model chemistry: B1B95/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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	x	y	z	Total
	0.277	2.040	0.000	2.058
CHELPG
AIM
ESP

<r²>	199.060
(<r²>)^1/2	14.109

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

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

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