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	hartrees
Energy at 0K	-307.674698
Energy at 298.15K
HF Energy	-307.674698
Nuclear repulsion energy	243.956002

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'	3176	3059	6.84	65.03	0.69	0.81
2	A'	3125	3010	23.88	77.08	0.70	0.83
3	A'	3061	2948	4.92	92.26	0.00	0.00
4	A'	3058	2945	14.30	138.22	0.06	0.11
5	A'	3047	2935	16.72	135.29	0.01	0.01
6	A'	1830	1763	258.81	3.22	0.37	0.54
7	A'	1517	1461	6.69	1.79	0.75	0.86
8	A'	1494	1439	3.15	15.35	0.75	0.86
9	A'	1465	1411	14.59	9.99	0.69	0.81
10	A'	1426	1373	6.91	2.99	0.72	0.84
11	A'	1397	1345	66.31	1.21	0.75	0.86
12	A'	1380	1329	27.03	2.27	0.74	0.85
13	A'	1274	1227	408.42	0.43	0.30	0.46
14	A'	1140	1098	14.44	6.23	0.15	0.26
15	A'	1082	1042	105.36	2.52	0.75	0.86
16	A'	1009	972	8.36	1.35	0.22	0.36
17	A'	959	923	5.98	1.98	0.15	0.26
18	A'	868	836	8.31	7.03	0.33	0.49
19	A'	645	621	6.26	7.70	0.33	0.50
20	A'	429	413	0.81	0.31	0.63	0.77
21	A'	370	356	9.80	2.93	0.32	0.48
22	A'	193	186	5.05	0.37	0.66	0.80
23	A"	3132	3016	38.66	24.83	0.75	0.86
24	A"	3130	3015	3.73	54.56	0.75	0.86
25	A"	3097	2983	7.18	90.67	0.75	0.86
26	A"	1480	1425	8.03	11.17	0.75	0.86
27	A"	1470	1415	10.28	9.92	0.75	0.86
28	A"	1295	1247	1.12	7.87	0.75	0.86
29	A"	1176	1133	4.42	0.65	0.75	0.86
30	A"	1060	1021	7.07	0.13	0.75	0.86
31	A"	809	779	1.07	0.16	0.75	0.86
32	A"	607	585	4.55	1.00	0.75	0.86
33	A"	266	256	1.07	0.03	0.75	0.86
34	A"	155	149	4.56	0.03	0.75	0.86
35	A"	59	57	0.21	0.24	0.75	0.86
36	A"	43	42	0.83	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.306	0.031	0.000
C2	-0.907	-0.520	0.000
O3	0.000	0.476	0.000
O4	-0.612	-1.687	0.000
C5	1.381	0.066	0.000
C6	2.226	1.318	0.000
H7	-3.019	-0.791	0.000
H8	-2.458	0.660	0.880
H9	-2.458	0.660	-0.880
H10	1.564	-0.554	0.882
H11	1.564	-0.554	-0.882
H12	3.287	1.051	0.000
H13	2.025	1.925	-0.886
H14	2.025	1.925	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5033	2.3483	2.4122	3.6870	4.7113	1.0882	1.0926	1.0926	4.0120	4.0120	5.6845	4.8088	4.8088
C2	1.5033		1.3472	1.2038	2.3621	3.6327	2.1290	2.1384	2.1384	2.6241	2.6241	4.4782	3.9189	3.9189
O3	2.3483	1.3472		2.2485	1.4407	2.3803	3.2739	2.6174	2.6174	2.0702	2.0702	3.3365	2.6426	2.6426
O4	2.4122	1.2038	2.2485		2.6551	4.1342	2.5676	3.1128	3.1128	2.6078	2.6078	4.7645	4.5593	4.5593
C5	3.6870	2.3621	1.4407	2.6551		1.5104	4.4826	3.9833	3.9833	1.0935	1.0935	2.1448	2.1571	2.1571
C6	4.7113	3.6327	2.3803	4.1342	1.5104		5.6533	4.8117	4.8117	2.1726	2.1726	1.0934	1.0926	1.0926
H7	1.0882	2.1290	3.2739	2.5676	4.4826	5.6533		1.7873	1.7873	4.6731	4.6731	6.5688	5.7964	5.7964
H8	1.0926	2.1384	2.6174	3.1128	3.9833	4.8117	1.7873		1.7608	4.2015	4.5561	5.8249	4.9816	4.6579
H9	1.0926	2.1384	2.6174	3.1128	3.9833	4.8117	1.7873	1.7608		4.5561	4.2015	5.8249	4.6579	4.9816
H10	4.0120	2.6241	2.0702	2.6078	1.0935	2.1726	4.6731	4.2015	4.5561		1.7635	2.5138	3.0792	2.5212
H11	4.0120	2.6241	2.0702	2.6078	1.0935	2.1726	4.6731	4.5561	4.2015	1.7635		2.5138	2.5212	3.0792
H12	5.6845	4.4782	3.3365	4.7645	2.1448	1.0934	6.5688	5.8249	5.8249	2.5138	2.5138		1.7723	1.7723
H13	4.8088	3.9189	2.6426	4.5593	2.1571	1.0926	5.7964	4.9816	4.6579	3.0792	2.5212	1.7723		1.7720
H14	4.8088	3.9189	2.6426	4.5593	2.1571	1.0926	5.7964	4.6579	4.9816	2.5212	3.0792	1.7723	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.817	C1	C2	O4	125.659
C2	C1	H7	109.439	C2	C1	H8	109.919
C2	C1	H9	109.919	C2	O3	C5	115.788
O3	C2	O4	123.524	O3	C5	C6	107.501
O3	C5	H10	108.780	O3	C5	H11	108.780
C5	C6	H12	109.885	C5	C6	H13	110.914
C5	C6	H14	110.914	C6	C5	H10	112.109
C6	C5	H11	112.109	H7	C1	H8	110.085
H7	C1	H9	110.085	H8	C1	H9	107.370
H10	C5	H11	107.482	H12	C6	H13	108.337
H12	C6	H14	108.337	H13	C6	H14	108.373

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

using model chemistry: B3PW91/6-311G**

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	-0.332
2	C	0.322
3	O	-0.330
4	O	-0.357
5	C	-0.060
6	C	-0.347
7	H	0.150
8	H	0.147
9	H	0.147
10	H	0.137
11	H	0.137
12	H	0.124
13	H	0.130
14	H	0.130

	x	y	z	Total
	0.292	1.918	0.000	1.941
CHELPG
AIM
ESP

	x	y	z
x	9.099	0.501	0.000
y	0.501	7.778	0.000
z	0.000	0.000	6.025

<r²>	200.623
(<r²>)^1/2	14.164

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

using model chemistry: B3PW91/6-311G**

States and conformations

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