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	hartrees
Energy at 0K	-307.747605
Energy at 298.15K
HF Energy	-307.747605
Nuclear repulsion energy	244.650883

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'	3188	3188	4.96	54.98	0.67	0.80
2	A'	3137	3137	19.22	66.51	0.68	0.81
3	A'	3075	3075	3.00	143.03	0.00	0.01
4	A'	3071	3071	14.00	134.77	0.04	0.07
5	A'	3062	3062	15.02	179.90	0.00	0.01
6	A'	1824	1824	283.03	7.94	0.22	0.37
7	A'	1520	1520	7.50	1.11	0.74	0.85
8	A'	1498	1498	2.87	6.72	0.75	0.86
9	A'	1470	1470	15.19	5.59	0.60	0.75
10	A'	1431	1431	7.34	1.11	0.73	0.85
11	A'	1406	1406	64.29	0.17	0.73	0.84
12	A'	1389	1389	21.69	1.00	0.33	0.49
13	A'	1289	1289	405.56	1.14	0.57	0.73
14	A'	1146	1146	13.32	7.43	0.11	0.20
15	A'	1095	1095	98.27	1.70	0.74	0.85
16	A'	1017	1017	7.39	1.32	0.16	0.28
17	A'	965	965	5.15	2.31	0.13	0.24
18	A'	872	872	7.53	6.21	0.20	0.34
19	A'	647	647	6.15	7.28	0.20	0.34
20	A'	432	432	0.94	0.25	0.66	0.79
21	A'	371	371	9.12	3.14	0.21	0.35
22	A'	194	194	5.74	0.38	0.53	0.69
23	A"	3144	3144	32.41	24.44	0.75	0.86
24	A"	3143	3143	1.26	44.69	0.75	0.86
25	A"	3109	3109	5.01	76.11	0.75	0.86
26	A"	1486	1486	7.08	4.94	0.75	0.86
27	A"	1476	1476	8.44	4.04	0.75	0.86
28	A"	1302	1302	1.14	3.49	0.75	0.86
29	A"	1182	1182	3.67	0.32	0.75	0.86
30	A"	1068	1068	6.32	0.07	0.75	0.86
31	A"	811	811	0.99	0.20	0.75	0.86
32	A"	616	616	4.60	0.31	0.75	0.86
33	A"	262	262	0.95	0.01	0.75	0.86
34	A"	154	154	4.57	0.03	0.75	0.86
35	A"	66	66	0.36	0.19	0.75	0.86
36	A"	41	41	0.33	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.302	0.031	0.000
C2	-0.905	-0.514	0.000
O3	0.000	0.475	0.000
O4	-0.613	-1.680	0.000
C5	1.376	0.067	0.000
C6	2.226	1.309	0.000
H7	-3.012	-0.789	0.000
H8	-2.456	0.658	0.878
H9	-2.456	0.658	-0.878
H10	1.558	-0.552	0.879
H11	1.558	-0.552	-0.879
H12	3.280	1.032	0.000
H13	2.033	1.916	-0.884
H14	2.033	1.916	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4991	2.3441	2.4042	3.6774	4.7048	1.0848	1.0894	1.0894	4.0008	4.0008	5.6710	4.8087	4.8087
C2	1.4991		1.3410	1.2020	2.3538	3.6239	2.1243	2.1325	2.1325	2.6153	2.6153	4.4622	3.9144	3.9144
O3	2.3441	1.3410		2.2406	1.4347	2.3774	3.2662	2.6141	2.6141	2.0622	2.0622	3.3272	2.6442	2.6442
O4	2.4042	1.2020	2.2406		2.6471	4.1230	2.5590	3.1036	3.1036	2.5995	2.5995	4.7450	4.5517	4.5517
C5	3.6774	2.3538	1.4347	2.6471		1.5057	4.4700	3.9745	3.9745	1.0903	1.0903	2.1353	2.1526	2.1526
C6	4.7048	3.6239	2.3774	4.1230	1.5057		5.6426	4.8076	4.8076	2.1643	2.1643	1.0899	1.0893	1.0893
H7	1.0848	2.1243	3.2662	2.5590	4.4700	5.6426		1.7814	1.7814	4.6592	4.6592	6.5503	5.7921	5.7921
H8	1.0894	2.1325	2.6141	3.1036	3.9745	4.8076	1.7814		1.7551	4.1916	4.5447	5.8146	4.9831	4.6615
H9	1.0894	2.1325	2.6141	3.1036	3.9745	4.8076	1.7814	1.7551		4.5447	4.1916	5.8146	4.6615	4.9831
H10	4.0008	2.6153	2.0622	2.5995	1.0903	2.1643	4.6592	4.1916	4.5447		1.7579	2.4999	3.0701	2.5138
H11	4.0008	2.6153	2.0622	2.5995	1.0903	2.1643	4.6592	4.5447	4.1916	1.7579		2.4999	2.5138	3.0701
H12	5.6710	4.4622	3.3272	4.7450	2.1353	1.0899	6.5503	5.8146	5.8146	2.4999	2.4999		1.7660	1.7660
H13	4.8087	3.9144	2.6442	4.5517	2.1526	1.0893	5.7921	4.9831	4.6615	3.0701	2.5138	1.7660		1.7672
H14	4.8087	3.9144	2.6442	4.5517	2.1526	1.0893	5.7921	4.6615	4.9831	2.5138	3.0701	1.7660	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.128	C1	C2	O4	125.412
C2	C1	H7	109.551	C2	C1	H8	109.934
C2	C1	H9	109.934	C2	O3	C5	115.949
O3	C2	O4	123.460	O3	C5	C6	107.881
O3	C5	H10	108.751	O3	C5	H11	108.751
C5	C6	H12	109.665	C5	C6	H13	111.076
C5	C6	H14	111.076	C6	C5	H10	111.966
C6	C5	H11	111.966	H7	C1	H8	110.035
H7	C1	H9	110.035	H8	C1	H9	107.324
H10	C5	H11	107.446	H12	C6	H13	108.262
H12	C6	H14	108.262	H13	C6	H14	108.410

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

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	-0.454
2	C	1.166
3	O	-0.265
4	O	-1.508
5	C	-0.371
6	C	-0.797
7	H	0.285
8	H	0.190
9	H	0.190
10	H	0.370
11	H	0.370
12	H	0.251
13	H	0.287
14	H	0.287

	x	y	z	Total
	0.291	2.070	0.000	2.090
CHELPG
AIM
ESP

	x	y	z
x	10.212	0.576	0.000
y	0.576	8.798	0.000
z	0.000	0.000	6.908

<r²>	199.919
(<r²>)^1/2	14.139

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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