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	hartrees
Energy at 0K	-307.613872
Energy at 298.15K
HF Energy	-307.613872
Nuclear repulsion energy	241.039646

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'	3089	3072	9.13	65.86	0.66	0.80
2	A'	3040	3023	24.46	77.21	0.70	0.82
3	A'	2981	2965	4.60	110.69	0.01	0.01
4	A'	2972	2956	19.31	75.05	0.02	0.04
5	A'	2970	2954	15.90	134.00	0.04	0.08
6	A'	1743	1733	193.33	3.40	0.24	0.39
7	A'	1480	1472	4.19	1.16	0.70	0.83
8	A'	1458	1450	2.43	20.67	0.75	0.86
9	A'	1434	1427	11.04	14.43	0.70	0.83
10	A'	1378	1370	3.69	6.72	0.63	0.77
11	A'	1358	1351	9.21	0.78	0.60	0.75
12	A'	1346	1339	15.76	5.56	0.62	0.77
13	A'	1200	1193	346.07	0.54	0.06	0.11
14	A'	1099	1093	9.90	5.69	0.13	0.23
15	A'	1016	1010	133.25	2.44	0.69	0.82
16	A'	977	972	10.52	1.27	0.18	0.31
17	A'	906	901	9.06	1.51	0.15	0.26
18	A'	820	815	7.65	10.00	0.30	0.46
19	A'	612	608	3.67	8.52	0.30	0.46
20	A'	411	408	0.70	0.47	0.63	0.78
21	A'	353	351	8.18	3.31	0.29	0.45
22	A'	185	184	4.30	0.33	0.61	0.76
23	A"	3046	3029	36.11	26.64	0.75	0.86
24	A"	3040	3023	6.80	57.42	0.75	0.86
25	A"	3005	2988	10.62	77.23	0.75	0.86
26	A"	1450	1442	3.81	17.24	0.75	0.86
27	A"	1440	1432	5.58	14.55	0.75	0.86
28	A"	1249	1242	0.61	9.18	0.75	0.86
29	A"	1146	1140	3.58	1.69	0.75	0.86
30	A"	1029	1023	4.78	0.29	0.75	0.86
31	A"	786	782	0.63	0.22	0.75	0.86
32	A"	584	580	3.54	0.97	0.75	0.86
33	A"	253	251	0.91	0.00	0.75	0.86
34	A"	149	148	3.32	0.03	0.75	0.86
35	A"	49	49	0.21	0.27	0.75	0.86
36	A"	27	27	0.56	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.331	0.042	0.000
C2	-0.920	-0.528	0.000
O3	0.000	0.487	0.000
O4	-0.627	-1.709	0.000
C5	1.398	0.063	0.000
C6	2.259	1.324	0.000
H7	-3.055	-0.780	0.000
H8	-2.486	0.677	0.886
H9	-2.486	0.677	-0.886
H10	1.579	-0.564	0.888
H11	1.579	-0.564	-0.888
H12	3.325	1.047	0.000
H13	2.061	1.937	-0.892
H14	2.061	1.937	0.892

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5225	2.3734	2.4440	3.7299	4.7662	1.0960	1.1007	1.1007	4.0554	4.0554	5.7450	4.8664	4.8664
C2	1.5225		1.3692	1.2172	2.3922	3.6788	2.1507	2.1658	2.1658	2.6517	2.6517	4.5273	3.9695	3.9695
O3	2.3734	1.3692		2.2836	1.4612	2.4094	3.3078	2.6464	2.6464	2.0940	2.0940	3.3719	2.6737	2.6737
O4	2.4440	1.2172	2.2836		2.6913	4.1869	2.5999	3.1523	3.1523	2.6390	2.6390	4.8181	4.6172	4.6172
C5	3.7299	2.3922	1.4612	2.6913		1.5267	4.5330	4.0316	4.0316	1.1017	1.1017	2.1633	2.1789	2.1789
C6	4.7662	3.6788	2.4094	4.1869	1.5267		5.7162	4.8708	4.8708	2.1944	2.1944	1.1011	1.1005	1.1005
H7	1.0960	2.1507	3.3078	2.5999	4.5330	5.7162		1.7981	1.7981	4.7234	4.7234	6.6370	5.8619	5.8619
H8	1.1007	2.1658	2.6464	3.1523	4.0316	4.8708	1.7981		1.7715	4.2506	4.6056	5.8901	5.0428	4.7190
H9	1.1007	2.1658	2.6464	3.1523	4.0316	4.8708	1.7981	1.7715		4.6056	4.2506	5.8901	4.7190	5.0428
H10	4.0554	2.6517	2.0940	2.6390	1.1017	2.1944	4.7234	4.2506	4.6056		1.7752	2.5363	3.1075	2.5475
H11	4.0554	2.6517	2.0940	2.6390	1.1017	2.1944	4.7234	4.6056	4.2506	1.7752		2.5363	2.5475	3.1075
H12	5.7450	4.5273	3.3719	4.8181	2.1633	1.1011	6.6370	5.8901	5.8901	2.5363	2.5363		1.7847	1.7847
H13	4.8664	3.9695	2.6737	4.6172	2.1789	1.1005	5.8619	5.0428	4.7190	3.1075	2.5475	1.7847		1.7840
H14	4.8664	3.9695	2.6737	4.6172	2.1789	1.1005	5.8619	4.7190	5.0428	2.5475	3.1075	1.7847	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.213	C1	C2	O4	125.900
C2	C1	H7	109.355	C2	C1	H8	110.273
C2	C1	H9	110.273	C2	O3	C5	115.345
O3	C2	O4	123.888	O3	C5	C6	107.470
O3	C5	H10	108.770	O3	C5	H11	108.770
C5	C6	H12	109.761	C5	C6	H13	111.028
C5	C6	H14	111.028	C6	C5	H10	112.198
C6	C5	H11	112.198	H7	C1	H8	109.878
H7	C1	H9	109.878	H8	C1	H9	107.162
H10	C5	H11	107.350	H12	C6	H13	108.319
H12	C6	H14	108.319	H13	C6	H14	108.297

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

using model chemistry: BLYP/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	-0.445
2	C	0.388
3	O	-0.192
4	O	-0.317
5	C	-0.027
6	C	-0.352
7	H	0.130
8	H	0.133
9	H	0.133
10	H	0.106
11	H	0.106
12	H	0.108
13	H	0.114
14	H	0.114

	x	y	z	Total
	0.330	1.855	0.000	1.884
CHELPG
AIM
ESP

	x	y	z
x	9.629	0.626	0.000
y	0.626	7.800	0.000
z	0.000	0.000	6.055

<r²>	204.863
(<r²>)^1/2	14.313

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

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

States and conformations

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