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	hartrees
Energy at 0K	-307.648712
Energy at 298.15K
HF Energy	-307.648712
Nuclear repulsion energy	243.647664

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'	3195	3059	6.35	53.02	0.68	0.81
2	A'	3147	3013	22.52	64.38	0.69	0.82
3	A'	3077	2945	18.09	96.48	0.04	0.09
4	A'	3072	2940	1.87	186.70	0.00	0.01
5	A'	3059	2929	17.83	157.76	0.00	0.01
6	A'	1826	1748	286.24	7.51	0.26	0.41
7	A'	1503	1438	6.91	1.37	0.75	0.86
8	A'	1480	1416	3.35	5.85	0.75	0.86
9	A'	1451	1389	14.84	5.02	0.61	0.76
10	A'	1429	1368	7.61	1.34	0.68	0.81
11	A'	1397	1337	113.33	0.24	0.62	0.77
12	A'	1375	1316	10.92	0.64	0.32	0.49
13	A'	1295	1239	377.09	0.97	0.62	0.77
14	A'	1143	1094	12.43	8.24	0.11	0.19
15	A'	1101	1054	89.87	1.86	0.72	0.84
16	A'	1015	971	7.96	1.30	0.16	0.28
17	A'	966	925	5.11	2.47	0.15	0.26
18	A'	875	838	7.67	6.19	0.20	0.33
19	A'	647	619	7.03	7.46	0.20	0.33
20	A'	434	416	1.04	0.28	0.66	0.79
21	A'	375	359	9.45	3.12	0.21	0.35
22	A'	198	189	5.85	0.38	0.57	0.73
23	A"	3153	3019	38.87	19.05	0.75	0.86
24	A"	3153	3018	2.61	45.55	0.75	0.86
25	A"	3125	2991	4.14	76.17	0.75	0.86
26	A"	1469	1406	7.21	4.66	0.75	0.86
27	A"	1459	1397	8.41	3.94	0.75	0.86
28	A"	1295	1240	1.22	3.63	0.75	0.86
29	A"	1176	1126	3.57	0.25	0.75	0.86
30	A"	1060	1014	6.25	0.08	0.75	0.86
31	A"	813	779	0.73	0.18	0.75	0.86
32	A"	614	588	5.02	0.35	0.75	0.86
33	A"	264	253	0.94	0.01	0.75	0.86
34	A"	155	148	4.80	0.03	0.75	0.86
35	A"	72	69	0.40	0.20	0.75	0.86
36	A"	48	46	0.33	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	0.023	0.000
C2	-0.906	-0.519	0.000
O3	0.000	0.475	0.000
O4	-0.608	-1.690	0.000
C5	1.381	0.070	0.000
C6	2.225	1.326	0.000
H7	-3.019	-0.808	0.000
H8	-2.464	0.653	0.886
H9	-2.464	0.653	-0.886
H10	1.566	-0.549	0.887
H11	1.566	-0.549	-0.887
H12	3.288	1.051	0.000
H13	2.024	1.933	-0.891
H14	2.024	1.933	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5042	2.3534	2.4149	3.6908	4.7180	1.0929	1.0974	1.0974	4.0171	4.0171	5.6911	4.8192	4.8192
C2	1.5042		1.3452	1.2087	2.3619	3.6342	2.1325	2.1407	2.1407	2.6272	2.6272	4.4783	3.9236	3.9236
O3	2.3534	1.3452		2.2489	1.4390	2.3820	3.2806	2.6244	2.6244	2.0712	2.0712	3.3379	2.6491	2.6491
O4	2.4149	1.2087	2.2489		2.6558	4.1374	2.5677	3.1174	3.1174	2.6104	2.6104	4.7630	4.5661	4.5661
C5	3.6908	2.3619	1.4390	2.6558		1.5127	4.4869	3.9884	3.9884	1.0979	1.0979	2.1442	2.1631	2.1631
C6	4.7180	3.6342	2.3820	4.1374	1.5127		5.6617	4.8193	4.8193	2.1762	2.1762	1.0979	1.0974	1.0974
H7	1.0929	2.1325	3.2806	2.5677	4.4869	5.6617		1.7960	1.7960	4.6777	4.6777	6.5753	5.8090	5.8090
H8	1.0974	2.1407	2.6244	3.1174	3.9884	4.8193	1.7960		1.7711	4.2058	4.5641	5.8335	4.9943	4.6674
H9	1.0974	2.1407	2.6244	3.1174	3.9884	4.8193	1.7960	1.7711		4.5641	4.2058	5.8335	4.6674	4.9943
H10	4.0171	2.6272	2.0712	2.6104	1.0979	2.1762	4.6777	4.2058	4.5641		1.7742	2.5121	3.0880	2.5244
H11	4.0171	2.6272	2.0712	2.6104	1.0979	2.1762	4.6777	4.5641	4.2058	1.7742		2.5121	2.5244	3.0880
H12	5.6911	4.4783	3.3379	4.7630	2.1442	1.0979	6.5753	5.8335	5.8335	2.5121	2.5121		1.7808	1.7808
H13	4.8192	3.9236	2.6491	4.5661	2.1631	1.0974	5.8090	4.9943	4.6674	3.0880	2.5244	1.7808		1.7829
H14	4.8192	3.9236	2.6491	4.5661	2.1631	1.0974	5.8090	4.6674	4.9943	2.5244	3.0880	1.7808	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.244	C1	C2	O4	125.425
C2	C1	H7	109.367	C2	C1	H8	109.755
C2	C1	H9	109.755	C2	O3	C5	116.019
O3	C2	O4	123.332	O3	C5	C6	107.582
O3	C5	H10	108.716	O3	C5	H11	108.716
C5	C6	H12	109.417	C5	C6	H13	110.935
C5	C6	H14	110.935	C6	C5	H10	111.968
C6	C5	H11	111.968	H7	C1	H8	110.169
H7	C1	H9	110.169	H8	C1	H9	107.605
H10	C5	H11	107.805	H12	C6	H13	108.418
H12	C6	H14	108.418	H13	C6	H14	108.645

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.373
2	C	0.407
3	O	-0.560
4	O	-0.490
5	C	1.021
6	C	0.450
7	H	-0.111
8	H	-0.057
9	H	-0.057
10	H	-0.303
11	H	-0.303
12	H	-0.113
13	H	-0.129
14	H	-0.129

	x	y	z	Total
	0.274	2.112	0.000	2.130
CHELPG
AIM
ESP

	x	y	z
x	10.176	0.572	0.000
y	0.572	8.893	0.000
z	0.000	0.000	6.983

<r²>	201.217
(<r²>)^1/2	14.185

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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