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	hartrees
Energy at 0K	-306.947494
Energy at 298.15K	-306.956893
HF Energy	-305.924370
Nuclear repulsion energy	237.564903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3645	63.88
2	A	3135	3021	24.19
3	A	3117	3003	33.74
4	A	3110	2997	33.95
5	A	3086	2973	0.67
6	A	3071	2959	16.14
7	A	3047	2935	13.12
8	A	3034	2923	26.77
9	A	1828	1761	318.35
10	A	1502	1447	6.09
11	A	1492	1437	6.94
12	A	1487	1433	0.91
13	A	1477	1423	9.34
14	A	1413	1361	12.09
15	A	1401	1350	41.32
16	A	1375	1325	14.69
17	A	1321	1273	0.87
18	A	1290	1243	3.65
19	A	1265	1219	52.80
20	A	1218	1173	125.58
21	A	1120	1079	5.09
22	A	1086	1046	71.75
23	A	1070	1031	9.16
24	A	928	894	4.32
25	A	893	860	0.42
26	A	877	845	9.83
27	A	751	724	9.12
28	A	742	715	24.21
29	A	620	597	72.79
30	A	583	561	54.35
31	A	428	413	2.90
32	A	330	318	1.27
33	A	246	237	0.02
34	A	185	178	0.17
35	A	91	88	0.38
36	A	35	34	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.175	-0.134	0.110
C2	-0.244	-0.174	0.639
C3	-1.255	0.083	-0.500
C4	-2.705	0.012	0.004
O5	1.640	1.145	-0.000
O6	1.835	-1.096	-0.224
H7	-0.407	-1.172	1.076
H8	-0.360	0.591	1.426
H9	-1.095	-0.666	-1.296
H10	-1.058	1.076	-0.942
H11	-3.419	0.192	-0.818
H12	-2.925	-0.982	0.433
H13	-2.888	0.769	0.787
H14	2.528	1.079	-0.385

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5141	2.5148	3.8836	1.3654	1.2145	2.1239	2.1471	2.7226	2.7486	4.6972	4.1985	4.2167	1.8833
C2	1.5141		1.5451	2.5487	2.3866	2.4326	1.1014	1.1032	2.1707	2.1739	3.5123	2.8078	2.8117	3.2093
C3	2.5148	1.5451		1.5362	3.1240	3.3195	2.1863	2.1834	1.1050	1.1044	2.1891	2.1891	2.1892	3.9137
C4	3.8836	2.5487	1.5362		4.4901	4.6788	2.7986	2.8028	2.1771	2.1772	1.1032	1.1045	1.1046	5.3546
O5	1.3654	2.3866	3.1240	4.4901		2.2613	3.2732	2.5176	3.5271	2.8584	5.2118	5.0544	4.6115	0.9703
O6	1.2145	2.4326	3.3195	4.6788	2.2613		2.5928	3.2229	3.1497	3.6884	5.4419	4.8063	5.1782	2.2885
H7	2.1239	1.1014	2.1863	2.7986	3.2732	2.5928		1.7974	2.5213	3.0903	3.8104	2.6058	3.1636	3.9764
H8	2.1471	1.1032	2.1834	2.8028	2.5176	3.2229	1.7974		3.0867	2.5159	3.8140	3.1683	2.6141	3.4433
H9	2.7226	2.1707	1.1050	2.1771	3.5271	3.1497	2.5213	3.0867		1.7779	2.5226	2.5368	3.1004	4.1233
H10	2.7486	2.1739	1.1044	2.1772	2.8584	3.6884	3.0903	2.5159	1.7779		2.5235	3.1002	2.5368	3.6289
H11	4.6972	3.5123	2.1891	1.1032	5.2118	5.4419	3.8104	3.8140	2.5226	2.5235		1.7854	1.7854	6.0277
H12	4.1985	2.8078	2.1891	1.1045	5.0544	4.8063	2.6058	3.1683	2.5368	3.1002	1.7854		1.7868	5.8862
H13	4.2167	2.8117	2.1892	1.1046	4.6115	5.1782	3.1636	2.6141	3.1004	2.5368	1.7854	1.7868		5.5504
H14	1.8833	3.2093	3.9137	5.3546	0.9703	2.2885	3.9764	3.4433	4.1233	3.6289	6.0277	5.8862	5.5504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.572	C1	C2	H7	107.538
C1	C2	H8	109.231	C1	O5	H14	106.246
C2	C1	O5	111.850	C2	C1	O6	125.774
C2	C3	C4	111.610	C2	C3	H9	108.855
C2	C3	H10	109.142	C3	C2	H7	110.276
C3	C2	H8	109.946	C3	C4	H11	111.005
C3	C4	H12	110.928	C3	C4	H13	110.932
C4	C3	H9	109.954	C4	C3	H10	110.002
O5	C1	O6	122.341	H7	C2	H8	109.229
H9	C3	H10	107.164	H11	C4	H12	107.940
H11	C4	H13	107.938	H12	C4	H13	107.965

All results from a given calculation for C₄H₈O₂ (Butanoic acid)

using model chemistry: CCSD/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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All results from a given calculation for C4H8O2 (Butanoic acid)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O₂ (Butanoic acid)