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	hartrees
Energy at 0K	-306.624256
Energy at 298.15K	-306.633868
HF Energy	-305.879130
Nuclear repulsion energy	240.123690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3900	3602	89.95
2	A	3263	3014	32.38
3	A	3250	3002	30.49
4	A	3245	2998	27.01
5	A	3224	2978	0.14
6	A	3191	2948	17.65
7	A	3177	2935	10.16
8	A	3168	2926	24.28
9	A	1975	1824	354.81
10	A	1611	1488	6.10
11	A	1600	1478	8.14
12	A	1597	1475	1.32
13	A	1580	1460	9.38
14	A	1523	1407	7.61
15	A	1499	1384	40.35
16	A	1471	1359	50.76
17	A	1406	1299	1.55
18	A	1380	1275	1.55
19	A	1344	1241	33.32
20	A	1301	1201	152.32
21	A	1190	1100	6.95
22	A	1164	1075	71.10
23	A	1117	1032	3.56
24	A	981	906	0.98
25	A	949	876	1.62
26	A	931	860	7.04
27	A	796	735	20.03
28	A	769	711	45.11
29	A	654	604	91.37
30	A	608	562	59.23
31	A	453	418	3.52
32	A	349	323	1.64
33	A	259	239	0.03
34	A	198	183	0.07
35	A	96	89	0.30
36	A	43	40	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.146	0.077
C2	-0.235	-0.389	0.518
C3	-1.256	0.241	-0.430
C4	-2.686	-0.045	0.007
O5	1.498	1.160	0.115
O6	1.958	-0.982	-0.287
H7	-0.372	-1.465	0.577
H8	-0.356	0.028	1.518
H9	-1.096	-0.146	-1.437
H10	-1.088	1.315	-0.476
H11	-3.401	0.407	-0.677
H12	-2.881	-1.116	0.034
H13	-2.878	0.354	1.002
H14	2.408	1.235	-0.196

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5009	2.5172	3.8666	1.3446	1.1998	2.0971	2.1125	2.7320	2.7525	4.6741	4.1746	4.1909	1.8688
C2	1.5009		1.5301	2.5273	2.3590	2.4101	1.0862	1.0897	2.1500	2.1496	3.4766	2.7869	2.7879	3.1834
C3	2.5172	1.5301		1.5224	2.9540	3.4422	2.1699	2.1567	1.0902	1.0880	2.1651	2.1677	2.1667	3.8041
C4	3.8666	2.5273	1.5224		4.3553	4.7465	2.7735	2.7777	2.1502	2.1537	1.0880	1.0888	1.0890	5.2566
O5	1.3446	2.3590	2.9540	4.3553		2.2278	3.2561	2.5859	3.2923	2.6567	5.0192	4.9359	4.5372	0.9649
O6	1.1998	2.4101	3.4422	4.7465	2.2278		2.5319	3.1037	3.3682	3.8198	5.5496	4.8515	5.1801	2.2647
H7	2.0971	1.0862	2.1699	2.7735	3.2561	2.5319		1.7645	2.5138	3.0578	3.7747	2.5905	3.1250	3.9523
H8	2.1125	1.0897	2.1567	2.7777	2.5859	3.1037	1.7645		3.0506	2.4832	3.7725	3.1445	2.5947	3.4692
H9	2.7320	2.1500	1.0902	2.1502	3.2923	3.3682	2.5138	3.0506		1.7492	2.4894	2.5082	3.0617	3.9656
H10	2.7525	2.1496	1.0880	2.1537	2.6567	3.8198	3.0578	2.4832	1.7492		2.4933	3.0640	2.5126	3.5081
H11	4.6741	3.4766	2.1651	1.0880	5.0192	5.5496	3.7747	3.7725	2.4894	2.4933		1.7592	1.7593	5.8877
H12	4.1746	2.7869	2.1677	1.0888	4.9359	4.8515	2.5905	3.1445	2.5082	3.0640	1.7592		1.7602	5.7931
H13	4.1909	2.7879	2.1667	1.0890	4.5372	5.1801	3.1250	2.5947	3.0617	2.5126	1.7593	1.7602		5.4916
H14	1.8688	3.1834	3.8041	5.2566	0.9649	2.2647	3.9523	3.4692	3.9656	3.5081	5.8877	5.7931	5.4916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.297	C1	C2	H7	107.220
C1	C2	H8	108.218	C1	O5	H14	106.886
C2	C1	O5	111.882	C2	C1	O6	125.990
C2	C3	C4	111.784	C2	C3	H9	109.123
C2	C3	H10	109.215	C3	C2	H7	110.931
C3	C2	H8	109.674	C3	C4	H11	110.990
C3	C4	H12	111.142	C3	C4	H13	111.053
C4	C3	H9	109.670	C4	C3	H10	110.079
O5	C1	O6	122.124	H7	C2	H8	108.371
H9	C3	H10	106.839	H11	C4	H12	107.835
H11	C4	H13	107.824	H12	C4	H13	107.844

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

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

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