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	hartrees
Energy at 0K	-307.597998
Energy at 298.15K
HF Energy	-307.597998
Nuclear repulsion energy	242.205629

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'	3112	3112	15.53	71.84	0.68	0.81
2	A'	3059	3059	39.62	84.97	0.70	0.82
3	A'	3002	3002	28.50	29.37	0.23	0.37
4	A'	3000	3000	0.71	208.00	0.02	0.03
5	A'	2988	2988	26.15	130.53	0.01	0.02
6	A'	1763	1763	232.26	3.15	0.32	0.48
7	A'	1507	1507	5.85	1.20	0.74	0.85
8	A'	1488	1488	2.86	18.28	0.75	0.86
9	A'	1463	1463	16.04	11.32	0.67	0.81
10	A'	1407	1407	8.55	4.85	0.75	0.86
11	A'	1381	1381	22.51	0.63	0.72	0.84
12	A'	1369	1369	23.73	3.95	0.74	0.85
13	A'	1220	1220	375.81	0.61	0.21	0.35
14	A'	1118	1118	10.89	5.44	0.16	0.28
15	A'	1034	1034	149.37	2.69	0.72	0.83
16	A'	993	993	11.22	1.39	0.24	0.38
17	A'	922	922	12.51	1.84	0.13	0.23
18	A'	838	838	9.70	8.27	0.33	0.50
19	A'	624	624	3.74	8.80	0.33	0.50
20	A'	423	423	0.71	0.49	0.59	0.75
21	A'	362	362	8.56	3.78	0.32	0.48
22	A'	190	190	4.56	0.38	0.65	0.79
23	A"	3070	3070	62.99	17.90	0.75	0.86
24	A"	3062	3062	12.32	63.45	0.75	0.86
25	A"	3037	3037	6.72	104.25	0.75	0.86
26	A"	1477	1477	7.49	12.92	0.75	0.86
27	A"	1465	1465	9.53	11.53	0.75	0.86
28	A"	1283	1283	0.62	9.11	0.75	0.86
29	A"	1162	1162	3.63	1.14	0.75	0.86
30	A"	1045	1045	5.39	0.15	0.75	0.86
31	A"	802	802	0.70	0.18	0.75	0.86
32	A"	591	591	3.97	1.10	0.75	0.86
33	A"	265	265	0.97	0.04	0.75	0.86
34	A"	151	151	4.22	0.03	0.75	0.86
35	A"	60	60	0.29	0.26	0.75	0.86
36	A"	18	18	0.69	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.319	0.032	0.000
C2	-0.913	-0.529	0.000
O3	0.000	0.481	0.000
O4	-0.620	-1.704	0.000
C5	1.395	0.069	0.000
C6	2.240	1.329	0.000
H7	-3.039	-0.788	0.000
H8	-2.476	0.664	0.882
H9	-2.476	0.664	-0.882
H10	1.577	-0.553	0.885
H11	1.577	-0.553	-0.885
H12	3.305	1.064	0.000
H13	2.037	1.938	-0.889
H14	2.037	1.938	0.889

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5140	2.3623	2.4299	3.7144	4.7402	1.0918	1.0965	1.0965	4.0381	4.0381	5.7183	4.8377	4.8377
C2	1.5140		1.3615	1.2116	2.3843	3.6599	2.1420	2.1549	2.1549	2.6428	2.6428	4.5090	3.9474	3.9474
O3	2.3623	1.3615		2.2717	1.4544	2.3952	3.2938	2.6346	2.6346	2.0829	2.0829	3.3561	2.6578	2.6578
O4	2.4299	1.2116	2.2717		2.6844	4.1691	2.5871	3.1358	3.1358	2.6336	2.6336	4.8031	4.5956	4.5956
C5	3.7144	2.3843	1.4544	2.6844		1.5168	4.5165	4.0142	4.0142	1.0969	1.0969	2.1536	2.1667	2.1667
C6	4.7402	3.6599	2.3952	4.1691	1.5168		5.6882	4.8435	4.8435	2.1824	2.1824	1.0974	1.0963	1.0963
H7	1.0918	2.1420	3.2938	2.5871	4.5165	5.6882		1.7906	1.7906	4.7063	4.7063	6.6093	5.8307	5.8307
H8	1.0965	2.1549	2.6346	3.1358	4.0142	4.8435	1.7906		1.7647	4.2314	4.5856	5.8614	5.0128	4.6895
H9	1.0965	2.1549	2.6346	3.1358	4.0142	4.8435	1.7906	1.7647		4.5856	4.2314	5.8614	4.6895	5.0128
H10	4.0381	2.6428	2.0829	2.6336	1.0969	2.1824	4.7063	4.2314	4.5856		1.7698	2.5265	3.0921	2.5330
H11	4.0381	2.6428	2.0829	2.6336	1.0969	2.1824	4.7063	4.5856	4.2314	1.7698		2.5265	2.5330	3.0921
H12	5.7183	4.5090	3.3561	4.8031	2.1536	1.0974	6.6093	5.8614	5.8614	2.5265	2.5265		1.7778	1.7778
H13	4.8377	3.9474	2.6578	4.5956	2.1667	1.0963	5.8307	5.0128	4.6895	3.0921	2.5330	1.7778		1.7772
H14	4.8377	3.9474	2.6578	4.5956	2.1667	1.0963	5.8307	4.6895	5.0128	2.5330	3.0921	1.7778	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.363	C1	C2	O4	125.762
C2	C1	H7	109.506	C2	C1	H8	110.248
C2	C1	H9	110.248	C2	O3	C5	115.679
O3	C2	O4	123.875	O3	C5	C6	107.425
O3	C5	H10	108.643	O3	C5	H11	108.643
C5	C6	H12	109.898	C5	C6	H13	111.002
C5	C6	H14	111.002	C6	C5	H10	112.235
C6	C5	H11	112.235	H7	C1	H8	109.825
H7	C1	H9	109.825	H8	C1	H9	107.160
H10	C5	H11	107.561	H12	C6	H13	108.274
H12	C6	H14	108.274	H13	C6	H14	108.300

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

using model chemistry: B97D3/6-311G*

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	-0.670
2	C	0.392
3	O	-0.296
4	O	-0.337
5	C	-0.211
6	C	-0.616
7	H	0.233
8	H	0.229
9	H	0.229
10	H	0.209
11	H	0.209
12	H	0.207
13	H	0.211
14	H	0.211

	x	y	z	Total
	0.359	1.862	0.000	1.897
CHELPG
AIM
ESP

	x	y	z
x	9.490	0.550	0.000
y	0.550	7.963	0.000
z	0.000	0.000	6.101

<r²>	203.393
(<r²>)^1/2	14.262

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

using model chemistry: B97D3/6-311G*

States and conformations

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