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	hartrees
Energy at 0K	-307.612517
Energy at 298.15K	-307.621946
HF Energy	-307.211140
Nuclear repulsion energy	239.446835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3597	65.10
2	A	3140	3002	25.71
3	A	3126	2988	30.47
4	A	3120	2982	26.48
5	A	3091	2955	1.10
6	A	3084	2947	17.47
7	A	3062	2927	13.38
8	A	3055	2920	20.96
9	A	1816	1736	290.76
10	A	1527	1459	7.70
11	A	1517	1450	7.88
12	A	1513	1446	1.22
13	A	1497	1431	5.97
14	A	1428	1365	2.11
15	A	1397	1336	32.30
16	A	1380	1319	36.94
17	A	1339	1279	3.98
18	A	1305	1248	1.08
19	A	1271	1215	10.92
20	A	1210	1156	136.04
21	A	1125	1075	6.92
22	A	1085	1037	109.52
23	A	1059	1012	4.61
24	A	927	886	1.61
25	A	903	863	2.02
26	A	884	845	10.82
27	A	764	731	6.01
28	A	748	715	31.78
29	A	625	598	71.56
30	A	586	560	50.43
31	A	433	414	2.77
32	A	332	317	1.00
33	A	250	239	0.02
34	A	186	178	0.07
35	A	94	90	0.35
36	A	32	30	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.134	0.106
C2	-0.239	-0.195	0.622
C3	-1.252	0.091	-0.494
C4	-2.687	0.009	0.007
O5	1.614	1.143	0.012
O6	1.841	-1.077	-0.229
H7	-0.399	-1.192	1.025
H8	-0.362	0.533	1.422
H9	-1.099	-0.626	-1.300
H10	-1.056	1.080	-0.906
H11	-3.394	0.212	-0.795
H12	-2.908	-0.980	0.404
H13	-2.866	0.734	0.801
H14	2.504	1.091	-0.363

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5008	2.5037	3.8599	1.3565	1.2056	2.1022	2.1254	2.7134	2.7293	4.6634	4.1740	4.1853	1.8728
C2	1.5008		1.5337	2.5324	2.3666	2.4144	1.0865	1.0884	2.1496	2.1515	3.4821	2.7901	2.7922	3.1868
C3	2.5037	1.5337		1.5227	3.0948	3.3161	2.1631	2.1578	1.0897	1.0890	2.1665	2.1671	2.1670	3.8892
C4	3.8599	2.5324	1.5227		4.4487	4.6625	2.7778	2.7720	2.1530	2.1540	1.0878	1.0890	1.0891	5.3163
O5	1.3565	2.3666	3.0948	4.4487		2.2452	3.2453	2.5028	3.4950	2.8248	5.1575	5.0114	4.5681	0.9673
O6	1.2056	2.4144	3.3161	4.6625	2.2452		2.5693	3.1890	3.1611	3.6746	5.4204	4.7914	5.1475	2.2720
H7	2.1022	1.0865	2.1631	2.7778	3.2453	2.5693		1.7704	2.4935	3.0530	3.7753	2.5934	3.1380	3.9458
H8	2.1254	1.0884	2.1578	2.7720	2.5028	3.1890	1.7704		3.0489	2.4898	3.7695	3.1320	2.5884	3.4223
H9	2.7134	2.1496	1.0897	2.1530	3.4950	3.1611	2.4935	3.0489		1.7511	2.4945	2.5103	3.0635	4.1003
H10	2.7293	2.1515	1.0890	2.1540	2.8248	3.6746	3.0530	2.4898	1.7511		2.4957	3.0640	2.5117	3.6019
H11	4.6634	3.4821	2.1665	1.0878	5.1575	5.4204	3.7753	3.7695	2.4945	2.4957		1.7594	1.7594	5.9789
H12	4.1740	2.7901	2.1671	1.0890	5.0114	4.7914	2.5934	3.1320	2.5103	3.0640	1.7594		1.7598	5.8458
H13	4.1853	2.7922	2.1670	1.0891	4.5681	5.1475	3.1380	2.5884	3.0635	2.5117	1.7594	1.7598		5.5072
H14	1.8728	3.1868	3.8892	5.3163	0.9673	2.2720	3.9458	3.4223	4.1003	3.6019	5.9789	5.8458	5.5072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.188	C1	C2	H7	107.606
C1	C2	H8	109.310	C1	O5	H14	106.188
C2	C1	O5	111.749	C2	C1	O6	125.929
C2	C3	C4	111.900	C2	C3	H9	108.870
C2	C3	H10	109.063	C3	C2	H7	110.124
C3	C2	H8	109.586	C3	C4	H11	111.084
C3	C4	H12	111.063	C3	C4	H13	111.045
C4	C3	H9	109.891	C4	C3	H10	110.011
O5	C1	O6	122.292	H7	C2	H8	108.978
H9	C3	H10	106.971	H11	C4	H12	107.855
H11	C4	H13	107.845	H12	C4	H13	107.797

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C4H8O2 (Butanoic acid)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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