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	hartrees
Energy at 0K	-305.937587
Energy at 298.15K
HF Energy	-305.937587
Nuclear repulsion energy	241.738653

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'	3215	3053	4.45	63.93	0.67	0.81
2	A'	3167	3007	16.92	67.42	0.72	0.84
3	A'	3101	2945	10.96	29.54	0.24	0.39
4	A'	3100	2944	0.34	155.40	0.02	0.04
5	A'	3090	2934	11.24	96.42	0.02	0.03
6	A'	1798	1708	154.00	1.82	0.49	0.66
7	A'	1579	1499	9.09	0.94	0.72	0.83
8	A'	1566	1487	4.76	30.03	0.75	0.86
9	A'	1530	1453	19.77	19.16	0.74	0.85
10	A'	1466	1392	13.70	5.57	0.67	0.80
11	A'	1445	1372	47.02	5.23	0.69	0.81
12	A'	1421	1349	0.70	4.31	0.74	0.85
13	A'	1267	1203	406.04	0.63	0.37	0.54
14	A'	1157	1098	13.01	6.24	0.15	0.27
15	A'	1080	1025	113.71	2.58	0.64	0.78
16	A'	1034	981	1.68	2.22	0.47	0.64
17	A'	946	898	2.51	1.39	0.49	0.66
18	A'	849	806	7.90	13.85	0.28	0.43
19	A'	636	604	6.06	9.27	0.34	0.50
20	A'	410	390	0.57	0.30	0.59	0.74
21	A'	359	341	13.12	2.65	0.37	0.54
22	A'	186	177	5.45	0.30	0.68	0.81
23	A"	3179	3018	26.14	17.30	0.75	0.86
24	A"	3167	3007	2.03	55.22	0.75	0.86
25	A"	3142	2984	7.00	82.56	0.75	0.86
26	A"	1555	1476	8.78	23.83	0.75	0.86
27	A"	1543	1465	12.55	21.02	0.75	0.86
28	A"	1319	1253	0.07	12.79	0.75	0.86
29	A"	1195	1135	5.75	4.04	0.75	0.86
30	A"	1105	1049	12.58	0.40	0.75	0.86
31	A"	846	804	2.76	0.10	0.75	0.86
32	A"	606	575	3.96	1.41	0.75	0.86
33	A"	259	246	1.76	0.00	0.75	0.86
34	A"	155	147	5.89	0.00	0.75	0.86
35	A"	77	74	1.24	0.12	0.75	0.86
36	A"	36	34	0.33	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.315	0.063	0.000
C2	-0.930	-0.526	0.000
O3	0.000	0.486	0.000
O4	-0.619	-1.709	0.000
C5	1.408	0.043	0.000
C6	2.236	1.316	0.000
H7	-3.051	-0.739	0.000
H8	-2.442	0.696	0.883
H9	-2.442	0.696	-0.883
H10	1.589	-0.573	0.885
H11	1.589	-0.573	-0.885
H12	3.302	1.074	0.000
H13	2.006	1.911	-0.887
H14	2.006	1.911	0.887

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5051	2.3530	2.4525	3.7225	4.7197	1.0887	1.0935	1.0935	4.0533	4.0533	5.7074	4.7821	4.7821
C2	1.5051		1.3738	1.2229	2.4056	3.6621	2.1323	2.1352	2.1352	2.6704	2.6704	4.5243	3.9169	3.9169
O3	2.3530	1.3738		2.2799	1.4757	2.3848	3.2878	2.6052	2.6052	2.1046	2.1046	3.3544	2.6157	2.6157
O4	2.4525	1.2229	2.2799		2.6786	4.1588	2.6187	3.1440	3.1440	2.6363	2.6363	4.8082	4.5582	4.5582
C5	3.7225	2.4056	1.4757	2.6786		1.5184	4.5270	4.0033	4.0033	1.0931	1.0931	2.1570	2.1527	2.1527
C6	4.7197	3.6621	2.3848	4.1588	1.5184		5.6721	4.8005	4.8005	2.1833	2.1833	1.0939	1.0927	1.0927
H7	1.0887	2.1323	3.2878	2.6187	4.5270	5.6721		1.7911	1.7911	4.7272	4.7272	6.6072	5.7777	5.7777
H8	1.0935	2.1352	2.6052	3.1440	4.0033	4.8005	1.7911		1.7653	4.2264	4.5811	5.8242	4.9389	4.6109
H9	1.0935	2.1352	2.6052	3.1440	4.0033	4.8005	1.7911	1.7653		4.5811	4.2264	5.8242	4.6109	4.9389
H10	4.0533	2.6704	2.1046	2.6363	1.0931	2.1833	4.7272	4.2264	4.5811		1.7696	2.5354	3.0792	2.5183
H11	4.0533	2.6704	2.1046	2.6363	1.0931	2.1833	4.7272	4.5811	4.2264	1.7696		2.5354	2.5183	3.0792
H12	5.7074	4.5243	3.3544	4.8082	2.1570	1.0939	6.6072	5.8242	5.8242	2.5354	2.5354		1.7802	1.7802
H13	4.7821	3.9169	2.6157	4.5582	2.1527	1.0927	5.7777	4.9389	4.6109	3.0792	2.5183	1.7802		1.7744
H14	4.7821	3.9169	2.6157	4.5582	2.1527	1.0927	5.7777	4.6109	4.9389	2.5183	3.0792	1.7802	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.552	C1	C2	O4	127.757
C2	C1	H7	109.539	C2	C1	H8	109.489
C2	C1	H9	109.489	C2	O3	C5	115.129
O3	C2	O4	122.691	O3	C5	C6	105.584
O3	C5	H10	109.120	O3	C5	H11	109.120
C5	C6	H12	110.260	C5	C6	H13	109.990
C5	C6	H14	109.990	C6	C5	H10	112.423
C6	C5	H11	112.423	H7	C1	H8	110.327
H7	C1	H9	110.327	H8	C1	H9	107.641
H10	C5	H11	108.083	H12	C6	H13	109.002
H12	C6	H14	109.002	H13	C6	H14	108.562

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

using model chemistry: mPW1PW91/3-21G*

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	-0.707
2	C	0.658
3	O	-0.526
4	O	-0.500
5	C	-0.199
6	C	-0.655
7	H	0.251
8	H	0.258
9	H	0.258
10	H	0.239
11	H	0.239
12	H	0.219
13	H	0.234
14	H	0.234

	x	y	z	Total
	0.291	1.742	0.000	1.766
CHELPG
AIM
ESP

	x	y	z
x	8.031	0.477	0.000
y	0.477	6.757	0.000
z	0.000	0.000	5.056

<r²>	202.485
(<r²>)^1/2	14.230

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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