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	hartrees
Energy at 0K	-307.591580
Energy at 298.15K
HF Energy	-307.591580
Nuclear repulsion energy	244.757705

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	3058	4.20	60.86	0.69	0.82
2	A'	3165	3015	16.38	70.27	0.71	0.83
3	A'	3090	2943	1.40	102.36	0.00	0.01
4	A'	3081	2934	17.04	38.23	0.19	0.32
5	A'	3078	2932	10.43	157.36	0.01	0.01
6	A'	1886	1796	245.20	3.58	0.34	0.51
7	A'	1526	1454	5.44	1.19	0.74	0.85
8	A'	1500	1429	1.68	19.63	0.75	0.86
9	A'	1472	1402	12.86	13.30	0.73	0.84
10	A'	1437	1369	15.95	2.71	0.74	0.85
11	A'	1405	1338	92.15	2.46	0.75	0.86
12	A'	1386	1320	29.21	1.85	0.58	0.73
13	A'	1310	1247	381.21	0.57	0.60	0.75
14	A'	1154	1099	36.09	6.38	0.12	0.21
15	A'	1120	1067	49.54	3.37	0.58	0.73
16	A'	1017	969	7.66	1.20	0.17	0.30
17	A'	974	927	3.21	2.29	0.22	0.37
18	A'	884	842	6.48	8.01	0.33	0.49
19	A'	652	621	8.72	7.14	0.29	0.45
20	A'	430	409	0.82	0.25	0.72	0.84
21	A'	380	362	10.03	2.32	0.26	0.41
22	A'	200	190	4.77	0.27	0.65	0.78
23	A"	3167	3017	7.73	68.76	0.75	0.86
24	A"	3167	3016	19.13	14.92	0.75	0.86
25	A"	3123	2975	11.41	71.61	0.75	0.86
26	A"	1488	1417	5.20	16.20	0.75	0.86
27	A"	1478	1407	7.04	13.78	0.75	0.86
28	A"	1301	1239	1.51	9.33	0.75	0.86
29	A"	1188	1131	4.48	1.01	0.75	0.86
30	A"	1068	1017	6.84	0.30	0.75	0.86
31	A"	807	769	0.51	0.24	0.75	0.86
32	A"	612	583	5.15	1.00	0.75	0.86
33	A"	263	251	0.96	0.00	0.75	0.86
34	A"	153	146	3.71	0.02	0.75	0.86
35	A"	77	73	0.00	0.23	0.75	0.86
36	A"	63	60	0.72	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.304	0.030	0.000
C2	-0.900	-0.515	0.000
O3	0.000	0.480	0.000
O4	-0.601	-1.677	0.000
C5	1.367	0.062	0.000
C6	2.223	1.309	0.000
H7	-3.011	-0.796	0.000
H8	-2.455	0.657	0.880
H9	-2.455	0.657	-0.880
H10	1.549	-0.561	0.881
H11	1.549	-0.561	-0.881
H12	3.280	1.036	0.000
H13	2.020	1.914	-0.886
H14	2.020	1.914	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5058	2.3477	2.4109	3.6716	4.7043	1.0875	1.0916	1.0916	3.9960	3.9960	5.6745	4.7987	4.7987
C2	1.5058		1.3419	1.1994	2.3399	3.6169	2.1296	2.1369	2.1369	2.6030	2.6030	4.4594	3.9000	3.9000
O3	2.3477	1.3419		2.2386	1.4298	2.3724	3.2706	2.6141	2.6141	2.0633	2.0633	3.3272	2.6304	2.6304
O4	2.4109	1.1994	2.2386		2.6260	4.1093	2.5661	3.1080	3.1080	2.5771	2.5771	4.7355	4.5324	4.5324
C5	3.6716	2.3399	1.4298	2.6260		1.5123	4.4620	3.9673	3.9673	1.0939	1.0939	2.1470	2.1541	2.1541
C6	4.7043	3.6169	2.3724	4.1093	1.5123		5.6418	4.8044	4.8044	2.1740	2.1740	1.0919	1.0918	1.0918
H7	1.0875	2.1296	3.2706	2.5661	4.4620	5.6418		1.7882	1.7882	4.6502	4.6502	6.5532	5.7827	5.7827
H8	1.0916	2.1369	2.6141	3.1080	3.9673	4.8044	1.7882		1.7608	4.1848	4.5404	5.8149	4.9718	4.6476
H9	1.0916	2.1369	2.6141	3.1080	3.9673	4.8044	1.7882	1.7608		4.5404	4.1848	5.8149	4.6476	4.9718
H10	3.9960	2.6030	2.0633	2.5771	1.0939	2.1740	4.6502	4.1848	4.5404		1.7619	2.5153	3.0769	2.5192
H11	3.9960	2.6030	2.0633	2.5771	1.0939	2.1740	4.6502	4.5404	4.1848	1.7619		2.5153	2.5192	3.0769
H12	5.6745	4.4594	3.3272	4.7355	2.1470	1.0919	6.5532	5.8149	5.8149	2.5153	2.5153		1.7732	1.7732
H13	4.7987	3.9000	2.6304	4.5324	2.1541	1.0918	5.7827	4.9718	4.6476	3.0769	2.5192	1.7732		1.7714
H14	4.7987	3.9000	2.6304	4.5324	2.1541	1.0918	5.7827	4.6476	4.9718	2.5192	3.0769	1.7732	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.930	C1	C2	O4	125.674
C2	C1	H7	109.352	C2	C1	H8	109.685
C2	C1	H9	109.685	C2	O3	C5	115.144
O3	C2	O4	123.396	O3	C5	C6	107.454
O3	C5	H10	108.959	O3	C5	H11	108.959
C5	C6	H12	110.015	C5	C6	H13	110.584
C5	C6	H14	110.584	C6	C5	H10	112.060
C6	C5	H11	112.060	H7	C1	H8	110.290
H7	C1	H9	110.290	H8	C1	H9	107.516
H10	C5	H11	107.285	H12	C6	H13	108.583
H12	C6	H14	108.583	H13	C6	H14	108.431

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.507
2	C	0.482
3	O	-0.309
4	O	-0.385
5	C	-0.048
6	C	-0.426
7	H	0.164
8	H	0.165
9	H	0.165
10	H	0.136
11	H	0.136
12	H	0.139
13	H	0.144
14	H	0.144

	x	y	z	Total
	0.193	1.885	0.000	1.895
CHELPG
AIM
ESP

	x	y	z
x	8.809	0.493	0.000
y	0.493	7.510	0.000
z	0.000	0.000	5.984

<r²>	199.075
(<r²>)^1/2	14.109

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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