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	hartrees
Energy at 0K	-307.662533
Energy at 298.15K
HF Energy	-307.662533
Nuclear repulsion energy	239.219643

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	3074	12.86	57.90	0.69	0.82
2	A'	3144	3022	37.49	62.20	0.72	0.84
3	A'	3078	2959	19.19	103.95	0.06	0.11
4	A'	3068	2949	3.06	147.51	0.00	0.01
5	A'	3054	2935	22.30	127.00	0.01	0.03
6	A'	1694	1628	219.48	3.01	0.30	0.46
7	A'	1534	1474	12.57	0.90	0.74	0.85
8	A'	1521	1462	4.72	19.62	0.73	0.84
9	A'	1497	1439	29.99	12.88	0.71	0.83
10	A'	1446	1390	14.86	2.29	0.72	0.84
11	A'	1432	1376	50.05	2.04	0.75	0.86
12	A'	1407	1352	0.59	3.52	0.75	0.85
13	A'	1257	1208	382.43	0.55	0.75	0.86
14	A'	1142	1098	5.77	10.06	0.20	0.34
15	A'	1065	1024	124.75	4.90	0.66	0.79
16	A'	1026	986	9.96	2.56	0.35	0.52
17	A'	936	899	21.67	1.94	0.44	0.61
18	A'	815	784	9.83	15.07	0.24	0.38
19	A'	620	596	7.35	10.51	0.34	0.51
20	A'	418	401	0.62	0.68	0.62	0.77
21	A'	354	340	10.25	3.96	0.36	0.53
22	A'	182	175	6.85	0.39	0.67	0.81
23	A"	3163	3040	62.04	10.11	0.75	0.86
24	A"	3152	3029	10.32	50.88	0.75	0.86
25	A"	3133	3011	3.18	77.74	0.75	0.86
26	A"	1508	1449	11.34	14.43	0.75	0.86
27	A"	1500	1442	16.69	12.69	0.75	0.86
28	A"	1290	1240	0.04	14.87	0.75	0.86
29	A"	1177	1131	6.46	2.18	0.75	0.86
30	A"	1084	1042	10.79	1.71	0.75	0.86
31	A"	823	791	3.25	0.10	0.75	0.86
32	A"	587	564	5.37	1.71	0.75	0.86
33	A"	251	241	1.98	0.03	0.75	0.86
34	A"	151	146	8.25	0.01	0.75	0.86
35	A"	58	56	0.23	0.52	0.75	0.86
36	A"	34	32	0.98	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.341	0.011	0.000
C2	-0.936	-0.543	0.000
O3	0.000	0.478	0.000
O4	-0.619	-1.744	0.000
C5	1.433	0.088	0.000
C6	2.244	1.379	0.000
H7	-3.060	-0.811	0.000
H8	-2.496	0.641	0.884
H9	-2.496	0.641	-0.884
H10	1.624	-0.527	0.888
H11	1.624	-0.527	-0.888
H12	3.316	1.145	0.000
H13	2.020	1.980	-0.889
H14	2.020	1.980	0.889

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5109	2.3874	2.4592	3.7755	4.7848	1.0917	1.0959	1.0959	4.0989	4.0989	5.7700	4.8666	4.8666
C2	1.5109		1.3844	1.2427	2.4514	3.7149	2.1411	2.1483	2.1483	2.7092	2.7092	4.5744	3.9857	3.9857
O3	2.3874	1.3844		2.3068	1.4855	2.4179	3.3201	2.6524	2.6524	2.1057	2.1057	3.3826	2.6692	2.6692
O4	2.4592	1.2427	2.3068		2.7513	4.2369	2.6131	3.1609	3.1609	2.7023	2.7023	4.8820	4.6500	4.6500
C5	3.7755	2.4514	1.4855	2.7513		1.5245	4.5821	4.0649	4.0649	1.0963	1.0963	2.1592	2.1709	2.1709
C6	4.7848	3.7149	2.4179	4.2369	1.5245		5.7378	4.8771	4.8771	2.1918	2.1918	1.0977	1.0958	1.0958
H7	1.0917	2.1411	3.3201	2.6131	4.5821	5.7378		1.7907	1.7907	4.7756	4.7756	6.6691	5.8632	5.8632
H8	1.0959	2.1483	2.6524	3.1609	4.0649	4.8771	1.7907		1.7672	4.2818	4.6337	5.9001	5.0320	4.7096
H9	1.0959	2.1483	2.6524	3.1609	4.0649	4.8771	1.7907	1.7672		4.6337	4.2818	5.9001	4.7096	5.0320
H10	4.0989	2.7092	2.1057	2.7023	1.0963	2.1918	4.7756	4.2818	4.6337		1.7754	2.5388	3.0975	2.5375
H11	4.0989	2.7092	2.1057	2.7023	1.0963	2.1918	4.7756	4.6337	4.2818	1.7754		2.5388	2.5375	3.0975
H12	5.7700	4.5744	3.3826	4.8820	2.1592	1.0977	6.6691	5.9001	5.9001	2.5388	2.5388		1.7798	1.7798
H13	4.8666	3.9857	2.6692	4.6500	2.1709	1.0958	5.8632	5.0320	4.7096	3.0975	2.5375	1.7798		1.7772
H14	4.8666	3.9857	2.6692	4.6500	2.1709	1.0958	5.8632	4.7096	5.0320	2.5375	3.0975	1.7798	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.014	C1	C2	O4	126.253
C2	C1	H7	109.651	C2	C1	H8	109.971
C2	C1	H9	109.971	C2	O3	C5	117.296
O3	C2	O4	122.733	O3	C5	C6	106.889
O3	C5	H10	108.353	O3	C5	H11	108.353
C5	C6	H12	109.790	C5	C6	H13	110.836
C5	C6	H14	110.836	C6	C5	H10	112.479
C6	C5	H11	112.479	H7	C1	H8	109.880
H7	C1	H9	109.880	H8	C1	H9	107.460
H10	C5	H11	108.138	H12	C6	H13	108.466
H12	C6	H14	108.466	H13	C6	H14	108.375

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

using model chemistry: B3LYP/LANL2DZ

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	-0.692
2	C	0.330
3	O	-0.307
4	O	-0.288
5	C	-0.171
6	C	-0.623
7	H	0.232
8	H	0.233
9	H	0.233
10	H	0.214
11	H	0.214
12	H	0.195
13	H	0.215
14	H	0.215

	x	y	z	Total
	0.435	2.102	0.000	2.147
CHELPG
AIM
ESP

	x	y	z
x	8.484	0.579	0.000
y	0.579	7.466	0.000
z	0.000	0.000	5.413

<r²>	207.803
(<r²>)^1/2	14.415

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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