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	hartrees
Energy at 0K	-307.407124
Energy at 298.15K
HF Energy	-307.407124
Nuclear repulsion energy	242.155421

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'	3104	3072	9.29	69.45	0.68	0.81
2	A'	3054	3023	27.38	85.75	0.70	0.82
3	A'	2992	2961	4.85	119.04	0.01	0.01
4	A'	2985	2954	18.78	108.08	0.07	0.13
5	A'	2981	2950	19.50	140.94	0.01	0.01
6	A'	1761	1743	222.19	3.35	0.26	0.41
7	A'	1485	1470	7.34	1.33	0.74	0.85
8	A'	1466	1451	3.12	18.49	0.75	0.86
9	A'	1441	1426	16.42	11.48	0.66	0.80
10	A'	1387	1372	8.21	5.35	0.75	0.86
11	A'	1360	1346	40.97	1.14	0.69	0.82
12	A'	1345	1331	22.60	4.04	0.74	0.85
13	A'	1217	1204	362.52	0.66	0.17	0.29
14	A'	1110	1099	9.27	5.13	0.16	0.28
15	A'	1038	1027	120.42	2.63	0.70	0.83
16	A'	981	971	15.76	1.05	0.20	0.34
17	A'	927	917	10.12	2.04	0.11	0.20
18	A'	835	826	8.32	7.61	0.34	0.51
19	A'	623	617	4.11	8.36	0.34	0.51
20	A'	417	412	0.67	0.43	0.60	0.75
21	A'	359	355	8.92	3.61	0.32	0.48
22	A'	189	187	4.51	0.40	0.65	0.79
23	A"	3060	3029	42.02	28.24	0.75	0.86
24	A"	3056	3024	7.05	62.21	0.75	0.86
25	A"	3021	2990	10.38	92.45	0.75	0.86
26	A"	1456	1440	8.85	12.95	0.75	0.86
27	A"	1443	1428	11.04	11.50	0.75	0.86
28	A"	1264	1251	0.62	8.95	0.75	0.86
29	A"	1146	1134	3.75	1.14	0.75	0.86
30	A"	1029	1018	5.77	0.10	0.75	0.86
31	A"	788	780	1.19	0.20	0.75	0.86
32	A"	586	580	3.10	1.07	0.75	0.86
33	A"	262	260	1.01	0.04	0.75	0.86
34	A"	153	152	4.03	0.04	0.75	0.86
35	A"	56	56	0.33	0.27	0.75	0.86
36	A"	27i	27i	0.71	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.320	0.039	0.000
C2	-0.916	-0.521	0.000
O3	0.000	0.489	0.000
O4	-0.619	-1.699	0.000
C5	1.389	0.063	0.000
C6	2.247	1.312	0.000
H7	-3.042	-0.784	0.000
H8	-2.479	0.674	0.885
H9	-2.479	0.674	-0.885
H10	1.566	-0.566	0.887
H11	1.566	-0.566	-0.887
H12	3.313	1.038	0.000
H13	2.051	1.927	-0.891
H14	2.051	1.927	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5117	2.3628	2.4319	3.7089	4.7406	1.0956	1.1003	1.1003	4.0315	4.0315	5.7205	4.8434	4.8434
C2	1.5117		1.3631	1.2151	2.3775	3.6553	2.1428	2.1573	2.1573	2.6359	2.6359	4.5068	3.9479	3.9479
O3	2.3628	1.3631		2.2742	1.4530	2.3930	3.2977	2.6385	2.6385	2.0862	2.0862	3.3583	2.6586	2.6586
O4	2.4319	1.2151	2.2742		2.6721	4.1574	2.5899	3.1421	3.1421	2.6169	2.6169	4.7912	4.5905	4.5905
C5	3.7089	2.3775	1.4530	2.6721		1.5152	4.5115	4.0146	4.0146	1.1016	1.1016	2.1568	2.1692	2.1692
C6	4.7406	3.6553	2.3930	4.1574	1.5152		5.6893	4.8500	4.8500	2.1856	2.1856	1.1009	1.1001	1.1001
H7	1.0956	2.1428	3.2977	2.5899	4.5115	5.6893		1.7961	1.7961	4.6980	4.6980	6.6112	5.8381	5.8381
H8	1.1003	2.1573	2.6385	3.1421	4.0146	4.8500	1.7961		1.7694	4.2308	4.5868	5.8704	5.0242	4.6999
H9	1.1003	2.1573	2.6385	3.1421	4.0146	4.8500	1.7961	1.7694		4.5868	4.2308	5.8704	4.6999	5.0242
H10	4.0315	2.6359	2.0862	2.6169	1.1016	2.1856	4.6980	4.2308	4.5868		1.7740	2.5318	3.0999	2.5392
H11	4.0315	2.6359	2.0862	2.6169	1.1016	2.1856	4.6980	4.5868	4.2308	1.7740		2.5318	2.5392	3.0999
H12	5.7205	4.5068	3.3583	4.7912	2.1568	1.1009	6.6112	5.8704	5.8704	2.5318	2.5318		1.7824	1.7824
H13	4.8434	3.9479	2.6586	4.5905	2.1692	1.1001	5.8381	5.0242	4.6999	3.0999	2.5392	1.7824		1.7823
H14	4.8434	3.9479	2.6586	4.5905	2.1692	1.1001	5.8381	4.6999	5.0242	2.5392	3.0999	1.7824	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.441	C1	C2	O4	125.867
C2	C1	H7	109.501	C2	C1	H8	110.373
C2	C1	H9	110.373	C2	O3	C5	115.155
O3	C2	O4	123.691	O3	C5	C6	107.437
O3	C5	H10	108.723	O3	C5	H11	108.723
C5	C6	H12	110.050	C5	C6	H13	111.083
C5	C6	H14	111.083	C6	C5	H10	112.308
C6	C5	H11	112.308	H7	C1	H8	109.762
H7	C1	H9	109.762	H8	C1	H9	107.038
H10	C5	H11	107.250	H12	C6	H13	108.158
H12	C6	H14	108.158	H13	C6	H14	108.205

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.711
2	C	0.364
3	O	-0.268
4	O	-0.315
5	C	-0.259
6	C	-0.655
7	H	0.244
8	H	0.243
9	H	0.243
10	H	0.223
11	H	0.223
12	H	0.221
13	H	0.224
14	H	0.224

	x	y	z	Total
	0.321	1.837	0.000	1.864
CHELPG
AIM
ESP

	x	y	z
x	9.623	0.554	0.000
y	0.554	8.024	0.000
z	0.000	0.000	6.154

<r²>	203.295
(<r²>)^1/2	14.258

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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