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	hartrees
Energy at 0K	-307.033575
Energy at 298.15K
HF Energy	-305.908804
Nuclear repulsion energy	244.361601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3050	5.34
2	A'	3176	3009	17.96
3	A'	3108	2945	14.04
4	A'	3105	2942	0.75
5	A'	3093	2931	12.23
6	A'	1858	1760	219.33
7	A'	1555	1473	5.08
8	A'	1529	1449	2.13
9	A'	1501	1422	11.82
10	A'	1461	1384	5.68
11	A'	1436	1360	67.39
12	A'	1416	1342	14.95
13	A'	1318	1249	386.09
14	A'	1163	1102	21.81
15	A'	1118	1059	69.52
16	A'	1033	979	6.89
17	A'	970	919	4.06
18	A'	886	840	7.85
19	A'	651	617	8.45
20	A'	429	407	0.70
21	A'	376	356	10.02
22	A'	198	188	4.70
23	A"	3184	3016	27.79
24	A"	3182	3015	3.28
25	A"	3152	2986	6.83
26	A"	1517	1437	4.65
27	A"	1506	1427	6.35
28	A"	1319	1250	1.13
29	A"	1208	1145	4.17
30	A"	1086	1029	6.17
31	A"	821	777	0.42
32	A"	619	587	5.92
33	A"	269	255	0.96
34	A"	155	147	4.01
35	A"	81	76	0.00
36	A"	69	66	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	0.041	0.000
C2	-0.901	-0.513	0.000
O3	0.000	0.485	0.000
O4	-0.607	-1.681	0.000
C5	1.369	0.053	0.000
C6	2.227	1.303	0.000
H7	-3.018	-0.780	0.000
H8	-2.452	0.668	0.881
H9	-2.452	0.668	-0.881
H10	1.549	-0.567	0.881
H11	1.549	-0.567	-0.881
H12	3.284	1.029	0.000
H13	2.025	1.909	-0.886
H14	2.025	1.909	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5080	2.3458	2.4171	3.6725	4.7027	1.0880	1.0917	1.0917	3.9981	3.9981	5.6744	4.7965	4.7965
C2	1.5080		1.3446	1.2041	2.3397	3.6170	2.1337	2.1395	2.1395	2.6039	2.6039	4.4605	3.9002	3.9002
O3	2.3458	1.3446		2.2494	1.4355	2.3724	3.2720	2.6116	2.6116	2.0690	2.0690	3.3291	2.6291	2.6291
O4	2.4171	1.2041	2.2494		2.6296	4.1157	2.5737	3.1142	3.1142	2.5821	2.5821	4.7425	4.5388	4.5388
C5	3.6725	2.3397	1.4355	2.6296		1.5159	4.4654	3.9690	3.9690	1.0925	1.0925	2.1495	2.1582	2.1582
C6	4.7027	3.6170	2.3724	4.1157	1.5159		5.6431	4.8027	4.8027	2.1757	2.1757	1.0924	1.0918	1.0918
H7	1.0880	2.1337	3.2720	2.5737	4.4654	5.6431		1.7870	1.7870	4.6557	4.6557	6.5566	5.7828	5.7828
H8	1.0917	2.1395	2.6116	3.1142	3.9690	4.8027	1.7870		1.7616	4.1867	4.5425	5.8143	4.9697	4.6451
H9	1.0917	2.1395	2.6116	3.1142	3.9690	4.8027	1.7870	1.7616		4.5425	4.1867	5.8143	4.6451	4.9697
H10	3.9981	2.6039	2.0690	2.5821	1.0925	2.1757	4.6557	4.1867	4.5425		1.7629	2.5173	3.0786	2.5209
H11	3.9981	2.6039	2.0690	2.5821	1.0925	2.1757	4.6557	4.5425	4.1867	1.7629		2.5173	2.5209	3.0786
H12	5.6744	4.4605	3.3291	4.7425	2.1495	1.0924	6.5566	5.8143	5.8143	2.5173	2.5173		1.7732	1.7732
H13	4.7965	3.9002	2.6291	4.5388	2.1582	1.0918	5.7828	4.9697	4.6451	3.0786	2.5209	1.7732		1.7715
H14	4.7965	3.9002	2.6291	4.5388	2.1582	1.0918	5.7828	4.6451	4.9697	2.5209	3.0786	1.7732	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.505	C1	C2	O4	125.679
C2	C1	H7	109.487	C2	C1	H8	109.732
C2	C1	H9	109.732	C2	O3	C5	114.578
O3	C2	O4	123.816	O3	C5	C6	106.958
O3	C5	H10	109.104	O3	C5	H11	109.104
C5	C6	H12	109.931	C5	C6	H13	110.654
C5	C6	H14	110.654	C6	C5	H10	112.022
C6	C5	H11	112.022	H7	C1	H8	110.144
H7	C1	H9	110.144	H8	C1	H9	107.579
H10	C5	H11	107.578	H12	C6	H13	108.547
H12	C6	H14	108.547	H13	C6	H14	108.445

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

using model chemistry: QCISD/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H8O2 (Ethyl acetate)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

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