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	hartrees
Energy at 0K	-307.566636
Energy at 298.15K
HF Energy	-307.566636
Nuclear repulsion energy	244.538046

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'	3222	3077	5.81	64.53	0.68	0.81
2	A'	3174	3030	20.98	73.46	0.71	0.83
3	A'	3102	2961	4.03	78.29	0.00	0.00
4	A'	3099	2959	13.76	117.02	0.07	0.13
5	A'	3091	2951	15.07	108.35	0.01	0.01
6	A'	1872	1787	238.19	3.16	0.35	0.51
7	A'	1547	1477	5.56	0.99	0.69	0.82
8	A'	1527	1458	2.13	23.21	0.75	0.86
9	A'	1499	1432	13.37	14.76	0.73	0.84
10	A'	1456	1390	7.09	5.59	0.74	0.85
11	A'	1429	1364	87.66	3.37	0.74	0.85
12	A'	1406	1342	11.99	3.28	0.63	0.77
13	A'	1316	1256	405.66	0.40	0.25	0.40
14	A'	1158	1106	21.73	6.41	0.16	0.28
15	A'	1112	1062	78.27	2.87	0.75	0.86
16	A'	1026	980	6.25	1.13	0.21	0.35
17	A'	974	930	4.02	2.13	0.20	0.34
18	A'	883	843	7.14	8.72	0.35	0.52
19	A'	649	619	7.35	7.41	0.33	0.50
20	A'	426	407	0.84	0.33	0.69	0.82
21	A'	373	356	10.52	2.45	0.31	0.48
22	A'	196	187	5.00	0.28	0.68	0.81
23	A"	3180	3036	32.16	26.61	0.75	0.86
24	A"	3175	3032	3.98	57.16	0.75	0.86
25	A"	3143	3001	10.01	80.01	0.75	0.86
26	A"	1516	1448	6.27	19.43	0.75	0.86
27	A"	1504	1436	8.91	16.42	0.75	0.86
28	A"	1313	1253	0.76	11.71	0.75	0.86
29	A"	1195	1141	4.92	1.40	0.75	0.86
30	A"	1075	1027	8.25	0.72	0.75	0.86
31	A"	817	780	0.92	0.20	0.75	0.86
32	A"	609	581	5.21	1.36	0.75	0.86
33	A"	270	258	1.01	0.01	0.75	0.86
34	A"	158	151	4.25	0.01	0.75	0.86
35	A"	71	68	0.10	0.33	0.75	0.86
36	A"	51	49	0.79	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	0.037	0.000
C2	-0.904	-0.510	0.000
O3	0.000	0.483	0.000
O4	-0.605	-1.678	0.000
C5	1.369	0.059	0.000
C6	2.228	1.299	0.000
H7	-3.014	-0.787	0.000
H8	-2.461	0.664	0.880
H9	-2.461	0.664	-0.880
H10	1.545	-0.564	0.880
H11	1.545	-0.564	-0.880
H12	3.284	1.021	0.000
H13	2.033	1.908	-0.885
H14	2.033	1.908	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5018	2.3463	2.4134	3.6728	4.7041	1.0875	1.0919	1.0919	3.9934	3.9934	5.6738	4.8053	4.8053
C2	1.5018		1.3431	1.2064	2.3439	3.6172	2.1277	2.1384	2.1384	2.6035	2.6035	4.4596	3.9060	3.9060
O3	2.3463	1.3431		2.2449	1.4334	2.3728	3.2707	2.6193	2.6193	2.0637	2.0637	3.3280	2.6356	2.6356
O4	2.4134	1.2064	2.2449		2.6306	4.1103	2.5684	3.1149	3.1149	2.5772	2.5772	4.7345	4.5394	4.5394
C5	3.6728	2.3439	1.4334	2.6306		1.5079	4.4643	3.9758	3.9758	1.0927	1.0927	2.1427	2.1540	2.1540
C6	4.7041	3.6172	2.3728	4.1103	1.5079		5.6419	4.8126	4.8126	2.1705	2.1705	1.0923	1.0918	1.0918
H7	1.0875	2.1277	3.2707	2.5684	4.4643	5.6419		1.7846	1.7846	4.6488	4.6488	6.5526	5.7895	5.7895
H8	1.0919	2.1384	2.6193	3.1149	3.9758	4.8126	1.7846		1.7592	4.1898	4.5443	5.8228	4.9855	4.6627
H9	1.0919	2.1384	2.6193	3.1149	3.9758	4.8126	1.7846	1.7592		4.5443	4.1898	5.8228	4.6627	4.9855
H10	3.9934	2.6035	2.0637	2.5772	1.0927	2.1705	4.6488	4.1898	4.5443		1.7598	2.5119	3.0761	2.5194
H11	3.9934	2.6035	2.0637	2.5772	1.0927	2.1705	4.6488	4.5443	4.1898	1.7598		2.5119	2.5194	3.0761
H12	5.6738	4.4596	3.3280	4.7345	2.1427	1.0923	6.5526	5.8228	5.8228	2.5119	2.5119		1.7708	1.7708
H13	4.8053	3.9060	2.6356	4.5394	2.1540	1.0918	5.7895	4.9855	4.6627	3.0761	2.5194	1.7708		1.7703
H14	4.8053	3.9060	2.6356	4.5394	2.1540	1.0918	5.7895	4.6627	4.9855	2.5194	3.0761	1.7708	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.001	C1	C2	O4	125.679
C2	C1	H7	109.477	C2	C1	H8	110.066
C2	C1	H9	110.066	C2	O3	C5	115.133
O3	C2	O4	123.320	O3	C5	C6	107.522
O3	C5	H10	108.814	O3	C5	H11	108.814
C5	C6	H12	109.954	C5	C6	H13	110.890
C5	C6	H14	110.890	C6	C5	H10	112.168
C6	C5	H11	112.168	H7	C1	H8	109.937
H7	C1	H9	109.937	H8	C1	H9	107.333
H10	C5	H11	107.276	H12	C6	H13	108.345
H12	C6	H14	108.345	H13	C6	H14	108.335

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

using model chemistry: B1B95/6-31G**

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	-0.573
2	C	0.601
3	O	-0.458
4	O	-0.471
5	C	-0.075
6	C	-0.510
7	H	0.201
8	H	0.199
9	H	0.199
10	H	0.179
11	H	0.179
12	H	0.171
13	H	0.179
14	H	0.179

	x	y	z	Total
	0.271	1.925	0.000	1.944
CHELPG
AIM
ESP

	x	y	z
x	8.390	0.453	0.000
y	0.453	7.237	0.000
z	0.000	0.000	5.586

<r²>	199.209
(<r²>)^1/2	14.114

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

using model chemistry: B1B95/6-31G**

States and conformations

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