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	hartrees
Energy at 0K	-305.989257
Energy at 298.15K
HF Energy	-305.989257
Nuclear repulsion energy	246.167394

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'	3290	2989	13.27	56.45	0.64	0.78
2	A'	3230	2935	47.89	58.76	0.59	0.74
3	A'	3202	2910	11.33	111.53	0.10	0.18
4	A'	3185	2894	4.31	150.27	0.00	0.01
5	A'	3166	2877	21.90	137.92	0.01	0.02
6	A'	1972	1792	374.20	6.27	0.43	0.60
7	A'	1649	1499	5.73	1.86	0.73	0.84
8	A'	1616	1468	3.11	5.97	0.73	0.84
9	A'	1587	1442	15.13	4.77	0.72	0.83
10	A'	1566	1423	6.48	1.49	0.16	0.28
11	A'	1539	1398	98.15	0.35	0.74	0.85
12	A'	1518	1379	8.19	0.36	0.25	0.40
13	A'	1412	1283	513.96	1.07	0.75	0.86
14	A'	1236	1123	37.68	7.93	0.13	0.23
15	A'	1181	1073	91.82	2.24	0.47	0.64
16	A'	1096	996	3.07	3.07	0.18	0.31
17	A'	1021	927	3.73	2.33	0.38	0.55
18	A'	944	858	11.39	7.04	0.22	0.36
19	A'	690	627	11.29	7.30	0.21	0.34
20	A'	461	419	1.37	0.20	0.67	0.80
21	A'	397	361	10.62	2.43	0.20	0.33
22	A'	206	187	6.51	0.31	0.58	0.74
23	A"	3254	2957	59.00	4.87	0.75	0.86
24	A"	3245	2948	10.44	49.42	0.75	0.86
25	A"	3224	2929	3.62	88.18	0.75	0.86
26	A"	1602	1456	6.19	4.67	0.75	0.86
27	A"	1598	1452	6.54	4.47	0.75	0.86
28	A"	1414	1285	1.95	3.61	0.75	0.86
29	A"	1288	1170	4.72	0.16	0.75	0.86
30	A"	1173	1066	8.66	0.12	0.75	0.86
31	A"	873	793	0.09	0.13	0.75	0.86
32	A"	671	610	11.17	0.47	0.75	0.86
33	A"	285	259	0.99	0.01	0.75	0.86
34	A"	156	142	5.44	0.01	0.75	0.86
35	A"	93	85	0.01	0.10	0.75	0.86
36	A"	76	69	0.84	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.292	-0.017	0.000
C2	-0.883	-0.539	0.000
O3	0.000	0.441	0.000
O4	-0.588	-1.685	0.000
C5	1.377	0.096	0.000
C6	2.176	1.378	0.000
H7	-2.985	-0.843	0.000
H8	-2.450	0.602	0.874
H9	-2.450	0.602	-0.874
H10	1.589	-0.505	0.874
H11	1.589	-0.505	-0.874
H12	3.235	1.148	0.000
H13	1.955	1.972	-0.878
H14	1.955	1.972	0.878

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5029	2.3376	2.3842	3.6713	4.6814	1.0779	1.0824	1.0824	4.0086	4.0086	5.6489	4.7715	4.7715
C2	1.5029		1.3193	1.1826	2.3479	3.6108	2.1235	2.1265	2.1265	2.6226	2.6226	4.4506	3.8900	3.8900
O3	2.3376	1.3193		2.2054	1.4199	2.3697	3.2492	2.6064	2.6064	2.0454	2.0454	3.3116	2.6339	2.6339
O4	2.3842	1.1826	2.2054		2.6519	4.1261	2.5399	3.0754	3.0754	2.6263	2.6263	4.7584	4.5397	4.5397
C5	3.6713	2.3479	1.4199	2.6519		1.5113	4.4619	3.9586	3.9586	1.0811	1.0811	2.1352	2.1506	2.1506
C6	4.6814	3.6108	2.3697	4.1261	1.5113		5.6188	4.7720	4.7720	2.1573	2.1573	1.0837	1.0828	1.0828
H7	1.0779	2.1235	3.2492	2.5399	4.4619	5.6188		1.7712	1.7712	4.6691	4.6691	6.5309	5.7530	5.7530
H8	1.0824	2.1265	2.6064	3.0754	3.9586	4.7720	1.7712		1.7478	4.1885	4.5384	5.7781	4.9351	4.6135
H9	1.0824	2.1265	2.6064	3.0754	3.9586	4.7720	1.7712	1.7478		4.5384	4.1885	5.7781	4.6135	4.9351
H10	4.0086	2.6226	2.0454	2.6263	1.0811	2.1573	4.6691	4.1885	4.5384		1.7473	2.4907	3.0555	2.5033
H11	4.0086	2.6226	2.0454	2.6263	1.0811	2.1573	4.6691	4.5384	4.1885	1.7473		2.4907	2.5033	3.0555
H12	5.6489	4.4506	3.3116	4.7584	2.1352	1.0837	6.5309	5.7781	5.7781	2.4907	2.4907		1.7574	1.7574
H13	4.7715	3.8900	2.6339	4.5397	2.1506	1.0828	5.7530	4.9351	4.6135	3.0555	2.5033	1.7574		1.7568
H14	4.7715	3.8900	2.6339	4.5397	2.1506	1.0828	5.7530	4.6135	4.9351	2.5033	3.0555	1.7574	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.680	C1	C2	O4	124.773
C2	C1	H7	109.634	C2	C1	H8	109.605
C2	C1	H9	109.605	C2	O3	C5	117.945
O3	C2	O4	123.546	O3	C5	C6	107.845
O3	C5	H10	108.986	O3	C5	H11	108.986
C5	C6	H12	109.643	C5	C6	H13	110.922
C5	C6	H14	110.922	C6	C5	H10	111.571
C6	C5	H11	111.571	H7	C1	H8	110.146
H7	C1	H9	110.146	H8	C1	H9	107.679
H10	C5	H11	107.830	H12	C6	H13	108.425
H12	C6	H14	108.425	H13	C6	H14	108.429

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

using model chemistry: HF/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	-0.341
2	C	0.995
3	O	-0.757
4	O	-0.886
5	C	0.289
6	C	-0.360
7	H	0.147
8	H	0.141
9	H	0.141
10	H	0.128
11	H	0.128
12	H	0.123
13	H	0.125
14	H	0.125

	x	y	z	Total
	0.218	2.232	0.000	2.242
CHELPG
AIM
ESP

	x	y	z
x	8.923	0.459	0.000
y	0.459	8.016	0.000
z	0.000	0.000	6.404

<r²>	198.777
(<r²>)^1/2	14.099

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

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

States and conformations

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