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	hartrees
Energy at 0K	-306.016282
Energy at 298.15K
HF Energy	-306.016282
Nuclear repulsion energy	240.615155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3183	3071	6.73	65.70	0.66	0.80
2	A'	3134	3024	21.41	67.12	0.72	0.84
3	A'	3078	2970	3.26	58.98	0.00	0.00
4	A'	3076	2968	9.73	130.55	0.07	0.14
5	A'	3068	2960	12.99	93.35	0.02	0.04
6	A'	1767	1705	145.71	1.75	0.50	0.67
7	A'	1578	1523	6.84	1.11	0.72	0.84
8	A'	1565	1510	4.84	30.89	0.75	0.86
9	A'	1530	1477	18.86	19.81	0.74	0.85
10	A'	1464	1413	9.21	5.79	0.65	0.79
11	A'	1440	1390	32.51	6.09	0.67	0.80
12	A'	1412	1362	1.86	4.43	0.75	0.86
13	A'	1238	1195	376.39	0.69	0.34	0.50
14	A'	1146	1106	11.31	6.05	0.17	0.29
15	A'	1054	1017	144.11	2.05	0.55	0.71
16	A'	1018	982	0.60	2.82	0.54	0.70
17	A'	924	892	3.79	1.30	0.54	0.70
18	A'	830	801	8.90	14.69	0.28	0.44
19	A'	624	602	5.13	10.03	0.33	0.50
20	A'	407	392	0.42	0.36	0.57	0.72
21	A'	355	343	12.05	2.95	0.36	0.53
22	A'	184	178	4.97	0.30	0.66	0.80
23	A"	3147	3036	33.08	15.82	0.75	0.86
24	A"	3134	3024	3.95	55.49	0.75	0.86
25	A"	3112	3002	7.26	84.38	0.75	0.86
26	A"	1554	1499	7.06	24.28	0.75	0.86
27	A"	1543	1489	10.49	21.75	0.75	0.86
28	A"	1311	1265	0.06	12.96	0.75	0.86
29	A"	1187	1146	4.89	4.89	0.75	0.86
30	A"	1100	1062	10.05	0.48	0.75	0.86
31	A"	843	814	1.92	0.09	0.75	0.86
32	A"	597	576	4.15	1.43	0.75	0.86
33	A"	256	247	1.68	0.00	0.75	0.86
34	A"	152	146	5.40	0.00	0.75	0.86
35	A"	74	72	1.19	0.11	0.75	0.86
36	A"	28	27	0.32	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	0.061	0.000
C2	-0.934	-0.533	0.000
O3	0.000	0.486	0.000
O4	-0.624	-1.719	0.000
C5	1.419	0.046	0.000
C6	2.245	1.328	0.000
H7	-3.063	-0.741	0.000
H8	-2.454	0.694	0.883
H9	-2.454	0.694	-0.883
H10	1.603	-0.569	0.886
H11	1.603	-0.569	-0.886
H12	3.313	1.090	0.000
H13	2.013	1.923	-0.888
H14	2.013	1.923	0.888

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5132	2.3645	2.4624	3.7449	4.7430	1.0895	1.0943	1.0943	4.0767	4.0767	5.7322	4.8040	4.8040
C2	1.5132		1.3826	1.2257	2.4233	3.6837	2.1392	2.1436	2.1436	2.6878	2.6878	4.5468	3.9375	3.9375
O3	2.3645	1.3826		2.2918	1.4856	2.3974	3.3000	2.6161	2.6161	2.1136	2.1136	3.3677	2.6274	2.6274
O4	2.4624	1.2257	2.2918		2.7001	4.1853	2.6276	3.1542	3.1542	2.6589	2.6589	4.8366	4.5831	4.5831
C5	3.7449	2.4233	1.4856	2.7001		1.5250	4.5508	4.0245	4.0245	1.0937	1.0937	2.1627	2.1594	2.1594
C6	4.7430	3.6837	2.3974	4.1853	1.5250		5.6971	4.8226	4.8226	2.1894	2.1894	1.0948	1.0935	1.0935
H7	1.0895	2.1392	3.3000	2.6276	4.5508	5.6971		1.7921	1.7921	4.7530	4.7530	6.6341	5.8009	5.8009
H8	1.0943	2.1436	2.6161	3.1542	4.0245	4.8226	1.7921		1.7669	4.2489	4.6025	5.8475	4.9594	4.6323
H9	1.0943	2.1436	2.6161	3.1542	4.0245	4.8226	1.7921	1.7669		4.6025	4.2489	5.8475	4.6323	4.9594
H10	4.0767	2.6878	2.1136	2.6589	1.0937	2.1894	4.7530	4.2489	4.6025		1.7710	2.5412	3.0855	2.5250
H11	4.0767	2.6878	2.1136	2.6589	1.0937	2.1894	4.7530	4.6025	4.2489	1.7710		2.5412	2.5250	3.0855
H12	5.7322	4.5468	3.3677	4.8366	2.1627	1.0948	6.6341	5.8475	5.8475	2.5412	2.5412		1.7816	1.7816
H13	4.8040	3.9375	2.6274	4.5831	2.1594	1.0935	5.8009	4.9594	4.6323	3.0855	2.5250	1.7816		1.7757
H14	4.8040	3.9375	2.6274	4.5831	2.1594	1.0935	5.8009	4.6323	4.9594	2.5250	3.0855	1.7816	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.391	C1	C2	O4	127.759
C2	C1	H7	109.474	C2	C1	H8	109.539
C2	C1	H9	109.539	C2	O3	C5	115.279
O3	C2	O4	122.850	O3	C5	C6	105.557
O3	C5	H10	109.121	O3	C5	H11	109.121
C5	C6	H12	110.203	C5	C6	H13	110.018
C5	C6	H14	110.018	C6	C5	H10	112.412
C6	C5	H11	112.412	H7	C1	H8	110.295
H7	C1	H9	110.295	H8	C1	H9	107.672
H10	C5	H11	108.128	H12	C6	H13	109.001
H12	C6	H14	109.001	H13	C6	H14	108.565

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

using model chemistry: B3LYPultrafine/3-21G

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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Number	Element	Mulliken
1	C	-0.629
2	C	0.638
3	O	-0.510
4	O	-0.485
5	C	-0.150
6	C	-0.579
7	H	0.223
8	H	0.230
9	H	0.230
10	H	0.212
11	H	0.212
12	H	0.193
13	H	0.207
14	H	0.207

	x	y	z	Total
	0.318	1.694	0.000	1.724
CHELPG
AIM
ESP

	x	y	z
x	8.192	0.510	0.000
y	0.510	6.806	0.000
z	0.000	0.000	5.073

<r²>	204.495
(<r²>)^1/2	14.300

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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