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	hartrees
Energy at 0K	-307.468829
Energy at 298.15K
HF Energy	-307.158973
Nuclear repulsion energy	243.545162

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'	3193	3193	9.91	65.39	0.69	0.82
2	A'	3143	3143	30.34	74.20	0.71	0.83
3	A'	3089	3089	18.46	85.54	0.11	0.19
4	A'	3082	3082	2.85	132.87	0.01	0.02
5	A'	3070	3070	19.07	116.73	0.01	0.02
6	A'	1807	1807	229.37	3.50	0.40	0.57
7	A'	1554	1554	6.26	1.54	0.74	0.85
8	A'	1532	1532	3.47	17.28	0.75	0.85
9	A'	1507	1507	16.04	10.86	0.70	0.82
10	A'	1456	1456	7.12	3.48	0.66	0.79
11	A'	1431	1431	50.47	0.95	0.74	0.85
12	A'	1416	1416	17.05	2.23	0.75	0.86
13	A'	1281	1281	411.94	0.46	0.36	0.53
14	A'	1156	1156	13.77	6.70	0.15	0.27
15	A'	1087	1087	119.01	2.89	0.73	0.85
16	A'	1027	1027	8.32	1.77	0.26	0.41
17	A'	956	956	8.61	1.98	0.18	0.31
18	A'	872	872	11.28	8.63	0.31	0.47
19	A'	644	644	6.50	8.36	0.33	0.50
20	A'	432	432	0.69	0.36	0.66	0.80
21	A'	372	372	9.37	3.16	0.32	0.48
22	A'	196	196	4.73	0.33	0.65	0.79
23	A"	3156	3156	49.54	12.63	0.75	0.86
24	A"	3149	3149	7.95	58.31	0.75	0.86
25	A"	3128	3128	3.94	98.90	0.75	0.86
26	A"	1520	1520	8.04	12.28	0.75	0.86
27	A"	1509	1509	10.07	11.21	0.75	0.86
28	A"	1322	1322	0.93	8.94	0.75	0.86
29	A"	1203	1203	4.09	0.94	0.75	0.86
30	A"	1082	1082	5.57	0.21	0.75	0.86
31	A"	823	823	0.47	0.19	0.75	0.86
32	A"	609	609	5.34	1.15	0.75	0.86
33	A"	270	270	1.07	0.03	0.75	0.86
34	A"	154	154	4.55	0.02	0.75	0.86
35	A"	69	69	0.19	0.28	0.75	0.86
36	A"	44	44	0.72	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	0.028	0.000
C2	-0.907	-0.523	0.000
O3	0.000	0.480	0.000
O4	-0.609	-1.693	0.000
C5	1.384	0.067	0.000
C6	2.226	1.324	0.000
H7	-3.022	-0.793	0.000
H8	-2.465	0.655	0.879
H9	-2.465	0.655	-0.879
H10	1.567	-0.551	0.881
H11	1.567	-0.551	-0.881
H12	3.286	1.064	0.000
H13	2.020	1.929	-0.884
H14	2.020	1.929	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5073	2.3535	2.4201	3.6944	4.7171	1.0867	1.0909	1.0909	4.0171	4.0171	5.6910	4.8110	4.8110
C2	1.5073		1.3520	1.2075	2.3659	3.6367	2.1319	2.1423	2.1423	2.6257	2.6257	4.4833	3.9195	3.9195
O3	2.3535	1.3520		2.2565	1.4446	2.3805	3.2787	2.6232	2.6232	2.0718	2.0718	3.3377	2.6390	2.6390
O4	2.4201	1.2075	2.2565		2.6588	4.1397	2.5754	3.1200	3.1200	2.6097	2.6097	4.7718	4.5620	4.5620
C5	3.6944	2.3659	1.4446	2.6588		1.5129	4.4891	3.9923	3.9923	1.0912	1.0912	2.1473	2.1572	2.1572
C6	4.7171	3.6367	2.3805	4.1397	1.5129		5.6583	4.8193	4.8193	2.1742	2.1742	1.0919	1.0908	1.0908
H7	1.0867	2.1319	3.2787	2.5754	4.4891	5.6583		1.7831	1.7831	4.6781	4.6781	6.5754	5.7976	5.7976
H8	1.0909	2.1423	2.6232	3.1200	3.9923	4.8193	1.7831		1.7580	4.2084	4.5615	5.8325	4.9853	4.6630
H9	1.0909	2.1423	2.6232	3.1200	3.9923	4.8193	1.7831	1.7580		4.5615	4.2084	5.8325	4.6630	4.9853
H10	4.0171	2.6257	2.0718	2.6097	1.0912	2.1742	4.6781	4.2084	4.5615		1.7613	2.5181	3.0776	2.5211
H11	4.0171	2.6257	2.0718	2.6097	1.0912	2.1742	4.6781	4.5615	4.2084	1.7613		2.5181	2.5211	3.0776
H12	5.6910	4.4833	3.3377	4.7718	2.1473	1.0919	6.5754	5.8325	5.8325	2.5181	2.5181		1.7698	1.7698
H13	4.8110	3.9195	2.6390	4.5620	2.1572	1.0908	5.7976	4.9853	4.6630	3.0776	2.5211	1.7698		1.7689
H14	4.8110	3.9195	2.6390	4.5620	2.1572	1.0908	5.7976	4.6630	4.9853	2.5211	3.0776	1.7698	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.679	C1	C2	O4	125.750
C2	C1	H7	109.469	C2	C1	H8	110.049
C2	C1	H9	110.049	C2	O3	C5	115.518
O3	C2	O4	123.572	O3	C5	C6	107.182
O3	C5	H10	108.776	O3	C5	H11	108.776
C5	C6	H12	109.997	C5	C6	H13	110.852
C5	C6	H14	110.852	C6	C5	H10	112.202
C6	C5	H11	112.202	H7	C1	H8	109.941
H7	C1	H9	109.941	H8	C1	H9	107.368
H10	C5	H11	107.618	H12	C6	H13	108.352
H12	C6	H14	108.352	H13	C6	H14	108.355

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

using model chemistry: B2PLYP/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	-0.694
2	C	0.404
3	O	-0.315
4	O	-0.346
5	C	-0.222
6	C	-0.640
7	H	0.242
8	H	0.240
9	H	0.240
10	H	0.218
11	H	0.218
12	H	0.216
13	H	0.220
14	H	0.220

	x	y	z	Total
	0.312	1.836	0.000	1.862
CHELPG
AIM
ESP

	x	y	z
x	8.861	0.484	0.000
y	0.484	7.680	0.002
z	0.000	0.002	5.919

<r²>	201.492
(<r²>)^1/2	14.195

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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