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	hartrees
Energy at 0K	-305.922729
Energy at 298.15K
HF Energy	-305.922729
Nuclear repulsion energy	241.645305

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'	3217	3217	4.01	62.75	0.69	0.81
2	A'	3172	3172	16.04	66.31	0.72	0.84
3	A'	3107	3107	10.67	61.75	0.14	0.24
4	A'	3106	3106	0.01	123.56	0.01	0.02
5	A'	3095	3095	10.53	86.92	0.02	0.04
6	A'	1809	1809	160.76	1.94	0.56	0.72
7	A'	1582	1582	9.39	0.90	0.73	0.85
8	A'	1570	1570	5.37	30.73	0.75	0.86
9	A'	1534	1534	19.46	19.33	0.75	0.85
10	A'	1474	1474	15.62	5.13	0.69	0.82
11	A'	1454	1454	50.00	4.53	0.71	0.83
12	A'	1433	1433	0.28	4.08	0.72	0.83
13	A'	1279	1279	425.18	0.52	0.40	0.57
14	A'	1161	1161	14.48	6.64	0.16	0.28
15	A'	1086	1086	108.80	2.38	0.66	0.80
16	A'	1038	1038	0.62	2.72	0.48	0.65
17	A'	946	946	2.16	1.45	0.54	0.70
18	A'	854	854	8.26	13.61	0.28	0.44
19	A'	639	639	6.21	9.44	0.33	0.50
20	A'	416	416	0.59	0.32	0.59	0.74
21	A'	364	364	13.26	2.70	0.37	0.54
22	A'	189	189	5.53	0.29	0.68	0.81
23	A"	3183	3183	25.22	17.16	0.75	0.86
24	A"	3173	3173	1.88	54.93	0.75	0.86
25	A"	3150	3150	6.78	83.82	0.75	0.86
26	A"	1558	1558	9.25	24.21	0.75	0.86
27	A"	1547	1547	13.12	21.67	0.75	0.86
28	A"	1327	1327	0.03	13.58	0.75	0.86
29	A"	1201	1201	6.07	3.63	0.75	0.86
30	A"	1112	1112	13.36	0.49	0.75	0.86
31	A"	855	855	2.65	0.09	0.75	0.86
32	A"	609	609	4.46	1.45	0.75	0.86
33	A"	259	259	1.75	0.00	0.75	0.86
34	A"	153	153	6.11	0.01	0.75	0.86
35	A"	78	78	0.99	0.14	0.75	0.86
36	A"	45	45	0.45	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.317	0.057	0.000
C2	-0.928	-0.530	0.000
O3	0.000	0.480	0.000
O4	-0.618	-1.712	0.000
C5	1.409	0.049	0.000
C6	2.233	1.328	0.000
H7	-3.051	-0.748	0.000
H8	-2.446	0.688	0.883
H9	-2.446	0.688	-0.883
H10	1.598	-0.564	0.885
H11	1.598	-0.564	-0.885
H12	3.300	1.088	0.000
H13	2.001	1.922	-0.888
H14	2.001	1.922	0.888

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5083	2.3555	2.4525	3.7265	4.7246	1.0889	1.0933	1.0933	4.0613	4.0613	5.7114	4.7867	4.7867
C2	1.5083		1.3712	1.2216	2.4075	3.6665	2.1346	2.1376	2.1376	2.6761	2.6761	4.5270	3.9211	3.9211
O3	2.3555	1.3712		2.2769	1.4738	2.3889	3.2888	2.6089	2.6089	2.1036	2.1036	3.3560	2.6212	2.6212
O4	2.4525	1.2216	2.2769		2.6849	4.1675	2.6172	3.1434	3.1434	2.6476	2.6476	4.8157	4.5658	4.5658
C5	3.7265	2.4075	1.4738	2.6849		1.5216	4.5310	4.0066	4.0066	1.0929	1.0929	2.1578	2.1552	2.1552
C6	4.7246	3.6665	2.3889	4.1675	1.5216		5.6774	4.8047	4.8047	2.1833	2.1833	1.0938	1.0926	1.0926
H7	1.0889	2.1346	3.2888	2.6172	4.5310	5.6774		1.7910	1.7910	4.7358	4.7358	6.6115	5.7825	5.7825
H8	1.0933	2.1376	2.6089	3.1434	4.0066	4.8047	1.7910		1.7665	4.2329	4.5875	5.8277	4.9431	4.6150
H9	1.0933	2.1376	2.6089	3.1434	4.0066	4.8047	1.7910	1.7665		4.5875	4.2329	5.8277	4.6150	4.9431
H10	4.0613	2.6761	2.1036	2.6476	1.0929	2.1833	4.7358	4.2329	4.5875		1.7707	2.5321	3.0794	2.5177
H11	4.0613	2.6761	2.1036	2.6476	1.0929	2.1833	4.7358	4.5875	4.2329	1.7707		2.5321	2.5177	3.0794
H12	5.7114	4.5270	3.3560	4.8157	2.1578	1.0938	6.6115	5.8277	5.8277	2.5321	2.5321		1.7806	1.7806
H13	4.7867	3.9211	2.6212	4.5658	2.1552	1.0926	5.7825	4.9431	4.6150	3.0794	2.5177	1.7806		1.7753
H14	4.7867	3.9211	2.6212	4.5658	2.1552	1.0926	5.7825	4.6150	4.9431	2.5177	3.0794	1.7806	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.682	C1	C2	O4	127.577
C2	C1	H7	109.488	C2	C1	H8	109.463
C2	C1	H9	109.463	C2	O3	C5	115.564
O3	C2	O4	122.741	O3	C5	C6	105.775
O3	C5	H10	109.185	O3	C5	H11	109.185
C5	C6	H12	110.105	C5	C6	H13	109.974
C5	C6	H14	109.974	C6	C5	H10	112.205
C6	C5	H11	112.205	H7	C1	H8	110.312
H7	C1	H9	110.312	H8	C1	H9	107.775
H10	C5	H11	108.211	H12	C6	H13	109.051
H12	C6	H14	109.051	H13	C6	H14	108.656

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

using model chemistry: wB97X-D/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	-0.694
2	C	0.662
3	O	-0.534
4	O	-0.501
5	C	-0.183
6	C	-0.639
7	H	0.246
8	H	0.253
9	H	0.253
10	H	0.233
11	H	0.233
12	H	0.213
13	H	0.229
14	H	0.229

	x	y	z	Total
	0.315	1.765	0.000	1.793
CHELPG
AIM
ESP

	x	y	z
x	7.879	0.460	0.000
y	0.460	6.723	0.000
z	0.000	0.000	5.062

<r²>	202.847
(<r²>)^1/2	14.242

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

using model chemistry: wB97X-D/3-21G

States and conformations

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