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	hartrees
Energy at 0K	-307.676427
Energy at 298.15K
HF Energy	-307.676427
Nuclear repulsion energy	245.263029

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'	3191	3191	5.40	55.72	0.67	0.80
2	A'	3140	3140	19.91	67.29	0.69	0.81
3	A'	3077	3077	2.74	140.89	0.00	0.01
4	A'	3071	3071	13.95	125.44	0.04	0.07
5	A'	3063	3063	15.62	158.40	0.00	0.01
6	A'	1834	1834	282.57	7.40	0.24	0.39
7	A'	1521	1521	7.40	1.03	0.75	0.86
8	A'	1499	1499	2.85	6.82	0.75	0.86
9	A'	1471	1471	15.14	5.67	0.62	0.76
10	A'	1430	1430	8.64	1.18	0.75	0.86
11	A'	1404	1404	71.33	0.17	0.69	0.82
12	A'	1387	1387	19.45	0.84	0.42	0.59
13	A'	1293	1293	403.93	1.02	0.61	0.76
14	A'	1144	1144	13.95	7.63	0.11	0.20
15	A'	1098	1098	95.63	1.78	0.73	0.84
16	A'	1014	1014	8.15	1.28	0.16	0.27
17	A'	967	967	5.01	2.31	0.14	0.24
18	A'	873	873	7.49	6.32	0.21	0.35
19	A'	647	647	6.59	7.23	0.21	0.35
20	A'	426	426	0.93	0.22	0.67	0.81
21	A'	372	372	9.53	2.92	0.21	0.35
22	A'	195	195	5.55	0.40	0.59	0.74
23	A"	3146	3146	32.74	25.64	0.75	0.86
24	A"	3145	3145	1.80	45.80	0.75	0.86
25	A"	3109	3109	5.72	74.68	0.75	0.86
26	A"	1486	1486	7.15	5.20	0.75	0.86
27	A"	1476	1476	8.52	4.20	0.75	0.86
28	A"	1302	1302	1.35	3.76	0.75	0.86
29	A"	1179	1179	3.65	0.30	0.75	0.86
30	A"	1064	1064	6.38	0.05	0.75	0.86
31	A"	808	808	0.89	0.21	0.75	0.86
32	A"	613	613	4.84	0.34	0.75	0.86
33	A"	263	263	0.97	0.01	0.75	0.86
34	A"	155	155	4.62	0.03	0.75	0.86
35	A"	74	74	0.32	0.18	0.75	0.86
36	A"	44	44	0.28	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.300	0.037	0.000
C2	-0.905	-0.507	0.000
O3	0.000	0.478	0.000
O4	-0.610	-1.669	0.000
C5	1.369	0.059	0.000
C6	2.228	1.293	0.000
H7	-3.008	-0.782	0.000
H8	-2.453	0.663	0.876
H9	-2.453	0.663	-0.876
H10	1.543	-0.562	0.877
H11	1.543	-0.562	-0.877
H12	3.278	1.010	0.000
H13	2.039	1.901	-0.882
H14	2.039	1.901	0.882

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4968	2.3415	2.4013	3.6684	4.6987	1.0829	1.0875	1.0875	3.9862	3.9862	5.6622	4.8033	4.8033
C2	1.4968		1.3375	1.1996	2.3432	3.6133	2.1212	2.1289	2.1289	2.6006	2.6006	4.4498	3.9036	3.9036
O3	2.3415	1.3375		2.2326	1.4314	2.3725	3.2615	2.6116	2.6116	2.0568	2.0568	3.3212	2.6377	2.6377
O4	2.4013	1.1996	2.2326		2.6276	4.1027	2.5572	3.0991	3.0991	2.5748	2.5748	4.7221	4.5320	4.5320
C5	3.6684	2.3432	1.4314	2.6276		1.5036	4.4571	3.9674	3.9674	1.0887	1.0887	2.1331	2.1487	2.1487
C6	4.6987	3.6133	2.3725	4.1027	1.5036		5.6325	4.8043	4.8043	2.1635	2.1635	1.0880	1.0875	1.0875
H7	1.0829	2.1212	3.2615	2.5572	4.4571	5.6325		1.7783	1.7783	4.6398	4.6398	6.5370	5.7832	5.7832
H8	1.0875	2.1289	2.6116	3.0991	3.9674	4.8043	1.7783		1.7520	4.1794	4.5322	5.8087	4.9801	4.6595
H9	1.0875	2.1289	2.6116	3.0991	3.9674	4.8043	1.7783	1.7520		4.5322	4.1794	5.8087	4.6595	4.9801
H10	3.9862	2.6006	2.0568	2.5748	1.0887	2.1635	4.6398	4.1794	4.5322		1.7541	2.5004	3.0666	2.5119
H11	3.9862	2.6006	2.0568	2.5748	1.0887	2.1635	4.6398	4.5322	4.1794	1.7541		2.5004	2.5119	3.0666
H12	5.6622	4.4498	3.3212	4.7221	2.1331	1.0880	6.5370	5.8087	5.8087	2.5004	2.5004		1.7631	1.7631
H13	4.8033	3.9036	2.6377	4.5320	2.1487	1.0875	5.7832	4.9801	4.6595	3.0666	2.5119	1.7631		1.7640
H14	4.8033	3.9036	2.6377	4.5320	2.1487	1.0875	5.7832	4.6595	4.9801	2.5119	3.0666	1.7631	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.286	C1	C2	O4	125.529
C2	C1	H7	109.579	C2	C1	H8	109.924
C2	C1	H9	109.924	C2	O3	C5	115.567
O3	C2	O4	123.185	O3	C5	C6	107.840
O3	C5	H10	108.640	O3	C5	H11	108.640
C5	C6	H12	109.746	C5	C6	H13	111.026
C5	C6	H14	111.026	C6	C5	H10	112.147
C6	C5	H11	112.147	H7	C1	H8	110.035
H7	C1	H9	110.035	H8	C1	H9	107.317
H10	C5	H11	107.331	H12	C6	H13	108.279
H12	C6	H14	108.279	H13	C6	H14	108.396

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

using model chemistry: B1B95/6-311+G(3df,2p)

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	-0.447
2	C	0.763
3	O	-0.520
4	O	-0.713
5	C	0.071
6	C	-0.490
7	H	0.172
8	H	0.171
9	H	0.171
10	H	0.175
11	H	0.175
12	H	0.155
13	H	0.158
14	H	0.158

	x	y	z	Total
	0.277	2.043	0.000	2.062
CHELPG
AIM
ESP

	x	y	z
x	10.082	0.577	0.000
y	0.577	8.668	0.000
z	0.000	0.000	6.763

<r²>	198.930
(<r²>)^1/2	14.104

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

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

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