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	hartrees
Energy at 0K	-307.567390
Energy at 298.15K
HF Energy	-307.567390
Nuclear repulsion energy	241.574934

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'	3121	3121	10.26	62.37	0.67	0.80
2	A'	3068	3068	30.08	77.71	0.68	0.81
3	A'	3004	3004	22.32	83.72	0.06	0.11
4	A'	2999	2999	3.70	223.56	0.01	0.01
5	A'	2987	2987	23.46	201.06	0.01	0.01
6	A'	1734	1734	253.77	8.75	0.22	0.36
7	A'	1465	1465	5.13	0.90	0.74	0.85
8	A'	1446	1446	2.29	7.27	0.75	0.86
9	A'	1421	1421	13.88	6.09	0.58	0.73
10	A'	1377	1377	5.05	2.17	0.66	0.80
11	A'	1351	1351	31.37	0.32	0.59	0.74
12	A'	1337	1337	14.19	1.54	0.39	0.56
13	A'	1212	1212	358.72	1.75	0.58	0.73
14	A'	1104	1104	5.02	7.39	0.10	0.18
15	A'	1027	1027	138.92	2.39	0.71	0.83
16	A'	983	983	13.05	1.15	0.11	0.20
17	A'	918	918	15.57	2.32	0.09	0.17
18	A'	827	827	8.88	7.42	0.22	0.36
19	A'	619	619	3.63	8.97	0.20	0.33
20	A'	420	420	0.95	0.49	0.56	0.72
21	A'	358	358	7.75	4.37	0.21	0.35
22	A'	189	189	5.31	0.42	0.51	0.67
23	A"	3078	3078	47.96	16.27	0.75	0.86
24	A"	3071	3071	8.47	58.68	0.75	0.86
25	A"	3048	3048	4.40	89.46	0.75	0.86
26	A"	1436	1436	5.69	5.27	0.75	0.86
27	A"	1429	1429	7.14	4.40	0.75	0.86
28	A"	1254	1254	0.86	3.88	0.75	0.86
29	A"	1139	1139	2.87	0.57	0.75	0.86
30	A"	1025	1025	3.84	0.06	0.75	0.86
31	A"	790	790	0.68	0.25	0.75	0.86
32	A"	588	588	3.56	0.33	0.75	0.86
33	A"	251	251	0.92	0.01	0.75	0.86
34	A"	151	151	4.39	0.04	0.75	0.86
35	A"	62	62	0.44	0.22	0.75	0.86
36	A"	3	3	0.28	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	0.037	0.000
C2	-0.919	-0.522	0.000
O3	0.000	0.486	0.000
O4	-0.626	-1.705	0.000
C5	1.398	0.066	0.000
C6	2.253	1.321	0.000
H7	-3.045	-0.791	0.000
H8	-2.479	0.671	0.887
H9	-2.479	0.671	-0.887
H10	1.574	-0.557	0.890
H11	1.574	-0.557	-0.890
H12	3.317	1.037	0.000
H13	2.058	1.933	-0.894
H14	2.058	1.933	0.894

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5131	2.3688	2.4334	3.7236	4.7553	1.0959	1.1010	1.1010	4.0436	4.0436	5.7306	4.8588	4.8588
C2	1.5131		1.3641	1.2190	2.3905	3.6686	2.1422	2.1543	2.1543	2.6475	2.6475	4.5138	3.9605	3.9605
O3	2.3688	1.3641		2.2786	1.4594	2.4026	3.3014	2.6395	2.6395	2.0875	2.0875	3.3623	2.6694	2.6694
O4	2.4334	1.2190	2.2786		2.6893	4.1767	2.5856	3.1406	3.1406	2.6361	2.6361	4.8024	4.6080	4.6080
C5	3.7236	2.3905	1.4594	2.6893		1.5185	4.5242	4.0227	4.0227	1.1010	1.1010	2.1506	2.1723	2.1723
C6	4.7553	3.6686	2.4026	4.1767	1.5185		5.7028	4.8581	4.8581	2.1868	2.1868	1.1016	1.1007	1.1007
H7	1.0959	2.1422	3.3014	2.5856	4.5242	5.7028		1.8004	1.8004	4.7091	4.7091	6.6188	5.8522	5.8522
H8	1.1010	2.1543	2.6395	3.1406	4.0227	4.8581	1.8004		1.7740	4.2347	4.5926	5.8750	5.0346	4.7090
H9	1.1010	2.1543	2.6395	3.1406	4.0227	4.8581	1.8004	1.7740		4.5926	4.2347	5.8750	4.7090	5.0346
H10	4.0436	2.6475	2.0875	2.6361	1.1010	2.1868	4.7091	4.2347	4.5926		1.7806	2.5242	3.1013	2.5365
H11	4.0436	2.6475	2.0875	2.6361	1.1010	2.1868	4.7091	4.5926	4.2347	1.7806		2.5242	2.5365	3.1013
H12	5.7306	4.5138	3.3623	4.8024	2.1506	1.1016	6.6188	5.8750	5.8750	2.5242	2.5242		1.7857	1.7857
H13	4.8588	3.9605	2.6694	4.6080	2.1723	1.1007	5.8522	5.0346	4.7090	3.1013	2.5365	1.7857		1.7883
H14	4.8588	3.9605	2.6694	4.6080	2.1723	1.1007	5.8522	4.7090	5.0346	2.5365	3.1013	1.7857	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.726	C1	C2	O4	125.570
C2	C1	H7	109.343	C2	C1	H8	109.994
C2	C1	H9	109.994	C2	O3	C5	115.656
O3	C2	O4	123.704	O3	C5	C6	107.547
O3	C5	H10	108.418	O3	C5	H11	108.418
C5	C6	H12	109.295	C5	C6	H13	111.058
C5	C6	H14	111.058	C6	C5	H10	112.206
C6	C5	H11	112.206	H7	C1	H8	110.074
H7	C1	H9	110.074	H8	C1	H9	107.340
H10	C5	H11	107.924	H12	C6	H13	108.352
H12	C6	H14	108.352	H13	C6	H14	108.647

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

using model chemistry: B97D3/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	1.041
2	C	0.480
3	O	-0.574
4	O	-0.841
5	C	2.056
6	C	0.333
7	H	-0.360
8	H	-0.101
9	H	-0.101
10	H	-0.601
11	H	-0.601
12	H	-0.364
13	H	-0.184
14	H	-0.184

	x	y	z	Total
	0.369	2.033	0.000	2.067
CHELPG
AIM
ESP

	x	y	z
x	11.109	0.660	0.000
y	0.660	9.391	0.000
z	0.000	0.000	7.297

<r²>	204.478
(<r²>)^1/2	14.300

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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