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	hartrees
Energy at 0K	-307.633067
Energy at 298.15K
HF Energy	-307.633067
Nuclear repulsion energy	243.359676

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'	3185	3185	5.99	56.82	0.68	0.81
2	A'	3133	3133	21.91	69.47	0.69	0.81
3	A'	3065	3065	17.89	78.28	0.06	0.11
4	A'	3060	3060	1.21	207.54	0.00	0.01
5	A'	3048	3048	17.29	183.45	0.00	0.01
6	A'	1803	1803	272.51	7.85	0.22	0.37
7	A'	1490	1490	7.03	1.00	0.74	0.85
8	A'	1468	1468	2.53	6.97	0.75	0.86
9	A'	1442	1442	14.43	5.73	0.60	0.75
10	A'	1410	1410	7.93	1.53	0.74	0.85
11	A'	1380	1380	85.94	0.37	0.61	0.76
12	A'	1360	1360	11.64	1.00	0.31	0.47
13	A'	1270	1270	371.32	1.21	0.61	0.76
14	A'	1132	1132	8.40	7.86	0.10	0.19
15	A'	1082	1082	102.27	1.91	0.75	0.86
16	A'	1003	1003	9.46	1.12	0.14	0.25
17	A'	956	956	6.83	2.54	0.11	0.20
18	A'	860	860	7.30	6.39	0.21	0.35
19	A'	640	640	6.02	7.70	0.20	0.33
20	A'	426	426	0.95	0.31	0.62	0.77
21	A'	366	366	8.96	3.38	0.21	0.35
22	A'	192	192	5.74	0.39	0.53	0.69
23	A"	3141	3141	35.20	17.30	0.75	0.86
24	A"	3137	3137	4.33	52.84	0.75	0.86
25	A"	3110	3110	4.27	80.62	0.75	0.86
26	A"	1457	1457	6.89	5.16	0.75	0.86
27	A"	1450	1450	8.25	4.30	0.75	0.86
28	A"	1279	1279	1.11	3.73	0.75	0.86
29	A"	1162	1162	3.41	0.34	0.75	0.86
30	A"	1048	1048	5.63	0.06	0.75	0.86
31	A"	798	798	0.98	0.21	0.75	0.86
32	A"	606	606	4.19	0.33	0.75	0.86
33	A"	255	255	1.01	0.01	0.75	0.86
34	A"	156	156	4.52	0.04	0.75	0.86
35	A"	63	63	0.45	0.20	0.75	0.86
36	A"	32	32	0.33	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.312	0.032	0.000
C2	-0.911	-0.514	0.000
O3	0.000	0.481	0.000
O4	-0.616	-1.689	0.000
C5	1.382	0.066	0.000
C6	2.237	1.312	0.000
H7	-3.025	-0.796	0.000
H8	-2.467	0.663	0.884
H9	-2.467	0.663	-0.884
H10	1.561	-0.557	0.886
H11	1.561	-0.557	-0.886
H12	3.298	1.028	0.000
H13	2.045	1.923	-0.891
H14	2.045	1.923	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5037	2.3552	2.4164	3.6939	4.7259	1.0925	1.0974	1.0974	4.0162	4.0162	5.6976	4.8321	4.8321
C2	1.5037		1.3493	1.2108	2.3652	3.6398	2.1324	2.1427	2.1427	2.6261	2.6261	4.4827	3.9333	3.9333
O3	2.3552	1.3493		2.2550	1.4428	2.3867	3.2832	2.6274	2.6274	2.0733	2.0733	3.3430	2.6559	2.6559
O4	2.4164	1.2108	2.2550		2.6583	4.1401	2.5695	3.1214	3.1214	2.6076	2.6076	4.7638	4.5731	4.5731
C5	3.6939	2.3652	1.4428	2.6583		1.5115	4.4900	3.9944	3.9944	1.0979	1.0979	2.1442	2.1639	2.1639
C6	4.7259	3.6398	2.3867	4.1401	1.5115		5.6686	4.8309	4.8309	2.1765	2.1765	1.0979	1.0973	1.0973
H7	1.0925	2.1324	3.2832	2.5695	4.4900	5.6686		1.7949	1.7949	4.6764	4.6764	6.5805	5.8211	5.8211
H8	1.0974	2.1427	2.6274	3.1214	3.9944	4.8309	1.7949		1.7683	4.2090	4.5661	5.8441	5.0095	4.6846
H9	1.0974	2.1427	2.6274	3.1214	3.9944	4.8309	1.7949	1.7683		4.5661	4.2090	5.8441	4.6846	5.0095
H10	4.0162	2.6261	2.0733	2.6076	1.0979	2.1765	4.6764	4.2090	4.5661		1.7720	2.5133	3.0893	2.5272
H11	4.0162	2.6261	2.0733	2.6076	1.0979	2.1765	4.6764	4.5661	4.2090	1.7720		2.5133	2.5272	3.0893
H12	5.6976	4.4827	3.3430	4.7638	2.1442	1.0979	6.5805	5.8441	5.8441	2.5133	2.5133		1.7791	1.7791
H13	4.8321	3.9333	2.6559	4.5731	2.1639	1.0973	5.8211	5.0095	4.6846	3.0893	2.5272	1.7791		1.7815
H14	4.8321	3.9333	2.6559	4.5731	2.1639	1.0973	5.8211	4.6846	5.0095	2.5272	3.0893	1.7791	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.161	C1	C2	O4	125.448
C2	C1	H7	109.416	C2	C1	H8	109.937
C2	C1	H9	109.937	C2	O3	C5	115.751
O3	C2	O4	123.392	O3	C5	C6	107.753
O3	C5	H10	108.623	O3	C5	H11	108.623
C5	C6	H12	109.490	C5	C6	H13	111.086
C5	C6	H14	111.086	C6	C5	H10	112.067
C6	C5	H11	112.067	H7	C1	H8	110.092
H7	C1	H9	110.092	H8	C1	H9	107.345
H10	C5	H11	107.614	H12	C6	H13	108.281
H12	C6	H14	108.281	H13	C6	H14	108.531

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

using model chemistry: B3PW91/daug-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	0.885
2	C	0.468
3	O	-0.592
4	O	-0.855
5	C	1.953
6	C	0.189
7	H	-0.293
8	H	-0.052
9	H	-0.052
10	H	-0.538
11	H	-0.538
12	H	-0.305
13	H	-0.135
14	H	-0.135

	x	y	z	Total
	0.297	2.068	0.000	2.090
CHELPG
AIM
ESP

	x	y	z
x	10.450	0.599	0.000
y	0.599	8.972	0.000
z	0.000	0.000	7.033

<r²>	201.659
(<r²>)^1/2	14.201

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

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

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