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	hartrees
Energy at 0K	-307.613703
Energy at 298.15K
HF Energy	-307.613703
Nuclear repulsion energy	244.012029

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'	3210	3210	4.00	56.72	0.67	0.80
2	A'	3161	3161	18.15	68.41	0.69	0.82
3	A'	3094	3094	15.34	91.46	0.06	0.10
4	A'	3089	3089	0.79	188.23	0.00	0.01
5	A'	3077	3077	13.87	181.37	0.00	0.01
6	A'	1847	1847	289.60	7.14	0.30	0.46
7	A'	1501	1501	6.75	1.31	0.75	0.86
8	A'	1474	1474	3.57	6.12	0.75	0.86
9	A'	1447	1447	15.99	4.73	0.64	0.78
10	A'	1426	1426	14.35	1.58	0.59	0.74
11	A'	1390	1390	137.71	0.21	0.73	0.85
12	A'	1367	1367	15.98	0.58	0.25	0.40
13	A'	1296	1296	354.85	0.86	0.68	0.81
14	A'	1146	1146	21.31	8.59	0.11	0.20
15	A'	1114	1114	72.26	2.18	0.57	0.73
16	A'	1011	1011	8.61	1.32	0.16	0.28
17	A'	973	973	5.17	2.76	0.16	0.27
18	A'	878	878	7.28	5.88	0.21	0.34
19	A'	649	649	8.87	7.54	0.20	0.34
20	A'	431	431	0.99	0.23	0.68	0.81
21	A'	379	379	9.66	3.09	0.21	0.35
22	A'	201	201	5.70	0.41	0.60	0.75
23	A"	3166	3166	30.69	17.04	0.75	0.86
24	A"	3165	3165	2.23	50.38	0.75	0.86
25	A"	3137	3137	4.14	81.04	0.75	0.86
26	A"	1463	1463	7.35	4.82	0.75	0.86
27	A"	1453	1453	8.38	4.16	0.75	0.86
28	A"	1290	1290	1.29	3.72	0.75	0.86
29	A"	1174	1174	3.71	0.24	0.75	0.86
30	A"	1056	1056	6.62	0.07	0.75	0.86
31	A"	804	804	0.73	0.20	0.75	0.86
32	A"	608	608	5.01	0.35	0.75	0.86
33	A"	259	259	1.06	0.01	0.75	0.86
34	A"	154	154	4.74	0.03	0.75	0.86
35	A"	80	80	0.24	0.20	0.75	0.86
36	A"	57	57	0.42	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.311	0.025	0.000
C2	-0.906	-0.513	0.000
O3	0.000	0.483	0.000
O4	-0.603	-1.680	0.000
C5	1.375	0.064	0.000
C6	2.229	1.312	0.000
H7	-3.014	-0.810	0.000
H8	-2.462	0.653	0.885
H9	-2.462	0.653	-0.885
H10	1.551	-0.558	0.886
H11	1.551	-0.558	-0.886
H12	3.289	1.033	0.000
H13	2.027	1.918	-0.891
H14	2.027	1.918	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5039	2.3560	2.4136	3.6866	4.7185	1.0914	1.0958	1.0958	4.0051	4.0051	5.6896	4.8158	4.8158
C2	1.5039		1.3465	1.2066	2.3535	3.6274	2.1282	2.1359	2.1359	2.6129	2.6129	4.4708	3.9121	3.9121
O3	2.3560	1.3465		2.2460	1.4379	2.3778	3.2795	2.6219	2.6219	2.0675	2.0675	3.3343	2.6381	2.6381
O4	2.4136	1.2066	2.2460		2.6376	4.1200	2.5631	3.1120	3.1120	2.5859	2.5859	4.7443	4.5452	4.5452
C5	3.6866	2.3535	1.4379	2.6376		1.5121	4.4753	3.9821	3.9821	1.0966	1.0966	2.1448	2.1578	2.1578
C6	4.7185	3.6274	2.3778	4.1200	1.5121		5.6556	4.8187	4.8187	2.1773	2.1773	1.0962	1.0959	1.0959
H7	1.0914	2.1282	3.2795	2.5631	4.4753	5.6556		1.7967	1.7967	4.6570	4.6570	6.5664	5.8001	5.8001
H8	1.0958	2.1359	2.6219	3.1120	3.9821	4.8187	1.7967		1.7702	4.1919	4.5508	5.8309	4.9902	4.6636
H9	1.0958	2.1359	2.6219	3.1120	3.9821	4.8187	1.7967	1.7702		4.5508	4.1919	5.8309	4.6636	4.9902
H10	4.0051	2.6129	2.0675	2.5859	1.0966	2.1773	4.6570	4.1919	4.5508		1.7727	2.5169	3.0843	2.5210
H11	4.0051	2.6129	2.0675	2.5859	1.0966	2.1773	4.6570	4.5508	4.1919	1.7727		2.5169	2.5210	3.0843
H12	5.6896	4.4708	3.3343	4.7443	2.1448	1.0962	6.5664	5.8309	5.8309	2.5169	2.5169		1.7802	1.7802
H13	4.8158	3.9121	2.6381	4.5452	2.1578	1.0959	5.8001	4.9902	4.6636	3.0843	2.5210	1.7802		1.7811
H14	4.8158	3.9121	2.6381	4.5452	2.1578	1.0959	5.8001	4.6636	4.9902	2.5210	3.0843	1.7802	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.372	C1	C2	O4	125.503
C2	C1	H7	109.147	C2	C1	H8	109.492
C2	C1	H9	109.492	C2	O3	C5	115.358
O3	C2	O4	123.126	O3	C5	C6	107.391
O3	C5	H10	108.573	O3	C5	H11	108.573
C5	C6	H12	109.597	C5	C6	H13	110.645
C5	C6	H14	110.645	C6	C5	H10	112.173
C6	C5	H11	112.173	H7	C1	H8	110.469
H7	C1	H9	110.469	H8	C1	H9	107.751
H10	C5	H11	107.851	H12	C6	H13	108.600
H12	C6	H14	108.600	H13	C6	H14	108.701

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	0.663
2	C	0.313
3	O	-0.515
4	O	-0.483
5	C	1.206
6	C	0.690
7	H	-0.193
8	H	-0.130
9	H	-0.130
10	H	-0.413
11	H	-0.413
12	H	-0.178
13	H	-0.208
14	H	-0.208

	x	y	z	Total
	0.214	2.022	0.000	2.033
CHELPG
AIM
ESP

	x	y	z
x	10.134	0.567	0.000
y	0.567	8.801	0.000
z	0.000	0.000	6.938

<r²>	200.587
(<r²>)^1/2	14.163

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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