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	hartrees
Energy at 0K	-307.694958
Energy at 298.15K
HF Energy	-307.694958
Nuclear repulsion energy	244.713028

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'	3198	3198	3.39	51.32	0.66	0.80
2	A'	3151	3151	15.64	61.05	0.68	0.81
3	A'	3088	3088	1.62	138.83	0.00	0.00
4	A'	3084	3084	12.56	107.65	0.04	0.09
5	A'	3075	3075	11.80	185.31	0.00	0.00
6	A'	1848	1848	298.00	7.75	0.27	0.42
7	A'	1528	1528	6.22	1.21	0.75	0.86
8	A'	1503	1503	2.90	6.50	0.75	0.86
9	A'	1476	1476	14.31	5.40	0.63	0.78
10	A'	1440	1440	10.02	0.88	0.61	0.76
11	A'	1410	1410	79.26	0.16	0.75	0.86
12	A'	1394	1394	25.88	0.61	0.34	0.51
13	A'	1303	1303	415.84	0.84	0.66	0.79
14	A'	1151	1151	22.36	7.94	0.11	0.19
15	A'	1111	1111	79.64	1.98	0.59	0.74
16	A'	1021	1021	7.96	1.56	0.15	0.27
17	A'	972	972	4.56	2.41	0.18	0.31
18	A'	883	883	8.68	6.45	0.20	0.33
19	A'	651	651	8.33	7.40	0.21	0.34
20	A'	435	435	0.93	0.21	0.67	0.81
21	A'	380	380	9.38	3.12	0.21	0.35
22	A'	201	201	5.58	0.38	0.59	0.74
23	A"	3155	3155	5.26	51.74	0.75	0.86
24	A"	3155	3155	21.30	11.26	0.75	0.86
25	A"	3122	3122	4.84	68.51	0.75	0.86
26	A"	1490	1490	6.69	4.89	0.75	0.86
27	A"	1482	1482	7.80	4.17	0.75	0.86
28	A"	1311	1311	1.43	3.74	0.75	0.86
29	A"	1186	1186	4.05	0.27	0.75	0.86
30	A"	1073	1073	6.62	0.04	0.75	0.86
31	A"	815	815	0.59	0.18	0.75	0.86
32	A"	615	615	5.80	0.34	0.75	0.86
33	A"	262	262	1.00	0.01	0.75	0.86
34	A"	152	152	4.69	0.02	0.75	0.86
35	A"	82	82	0.20	0.18	0.75	0.86
36	A"	61	61	0.51	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.024	0.000
C2	-0.904	-0.515	0.000
O3	0.000	0.476	0.000
O4	-0.604	-1.678	0.000
C5	1.375	0.066	0.000
C6	2.222	1.315	0.000
H7	-3.009	-0.801	0.000
H8	-2.455	0.649	0.878
H9	-2.455	0.649	-0.878
H10	1.555	-0.551	0.880
H11	1.555	-0.551	-0.880
H12	3.277	1.046	0.000
H13	2.018	1.918	-0.884
H14	2.018	1.918	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5014	2.3492	2.4063	3.6806	4.7076	1.0843	1.0887	1.0887	4.0010	4.0010	5.6750	4.8023	4.8023
C2	1.5014		1.3419	1.2008	2.3522	3.6223	2.1245	2.1294	2.1294	2.6121	2.6121	4.4629	3.9040	3.9040
O3	2.3492	1.3419		2.2375	1.4349	2.3749	3.2690	2.6134	2.6134	2.0612	2.0612	3.3261	2.6330	2.6330
O4	2.4063	1.2008	2.2375		2.6382	4.1165	2.5600	3.1007	3.1007	2.5897	2.5897	4.7415	4.5375	4.5375
C5	3.6806	2.3522	1.4349	2.6382		1.5088	4.4693	3.9728	3.9728	1.0898	1.0898	2.1392	2.1500	2.1500
C6	4.7076	3.6223	2.3749	4.1165	1.5088		5.6428	4.8052	4.8052	2.1683	2.1683	1.0891	1.0887	1.0887
H7	1.0843	2.1245	3.2690	2.5600	4.4693	5.6428		1.7836	1.7836	4.6551	4.6551	6.5518	5.7835	5.7835
H8	1.0887	2.1294	2.6134	3.1007	3.9728	4.8052	1.7836		1.7568	4.1863	4.5405	5.8127	4.9728	4.6501
H9	1.0887	2.1294	2.6134	3.1007	3.9728	4.8052	1.7836	1.7568		4.5405	4.1863	5.8127	4.6501	4.9728
H10	4.0010	2.6121	2.0612	2.5897	1.0898	2.1683	4.6551	4.1863	4.5405		1.7593	2.5077	3.0692	2.5121
H11	4.0010	2.6121	2.0612	2.5897	1.0898	2.1683	4.6551	4.5405	4.1863	1.7593		2.5077	2.5121	3.0692
H12	5.6750	4.4629	3.3261	4.7415	2.1392	1.0891	6.5518	5.8127	5.8127	2.5077	2.5077		1.7678	1.7678
H13	4.8023	3.9040	2.6330	4.5375	2.1500	1.0887	5.7835	4.9728	4.6501	3.0692	2.5121	1.7678		1.7673
H14	4.8023	3.9040	2.6330	4.5375	2.1500	1.0887	5.7835	4.6501	4.9728	2.5121	3.0692	1.7678	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.306	C1	C2	O4	125.505
C2	C1	H7	109.437	C2	C1	H8	109.566
C2	C1	H9	109.566	C2	O3	C5	115.747
O3	C2	O4	123.189	O3	C5	C6	107.532
O3	C5	H10	108.684	O3	C5	H11	108.684
C5	C6	H12	109.811	C5	C6	H13	110.691
C5	C6	H14	110.691	C6	C5	H10	112.105
C6	C5	H11	112.105	H7	C1	H8	110.333
H7	C1	H9	110.333	H8	C1	H9	107.580
H10	C5	H11	107.642	H12	C6	H13	108.534
H12	C6	H14	108.534	H13	C6	H14	108.517

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

using model chemistry: M06-2X/daug-cc-pVTZ

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	-1.024
2	C	1.245
3	O	0.260
4	O	-1.521
5	C	-1.116
6	C	-1.138
7	H	0.373
8	H	0.268
9	H	0.268
10	H	0.612
11	H	0.612
12	H	0.335
13	H	0.414
14	H	0.414

	x	y	z	Total
	0.227	2.044	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	9.982	0.566	0.000
y	0.566	8.692	0.000
z	0.000	0.000	6.846

<r²>	199.850
(<r²>)^1/2	14.137

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

using model chemistry: M06-2X/daug-cc-pVTZ

States and conformations

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