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	hartrees
Energy at 0K	-306.855975
Energy at 298.15K	-306.865476
HF Energy	-305.895132
Nuclear repulsion energy	239.018697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3877	3635	60.26
2	A	3209	3009	42.71
3	A	3204	3004	29.89
4	A	3197	2998	16.39
5	A	3174	2976	0.48
6	A	3134	2938	23.15
7	A	3122	2927	7.22
8	A	3114	2920	22.77
9	A	1916	1796	287.28
10	A	1571	1473	3.75
11	A	1561	1464	5.83
12	A	1557	1460	0.97
13	A	1538	1442	6.24
14	A	1478	1386	3.94
15	A	1453	1363	32.34
16	A	1428	1339	45.66
17	A	1368	1283	1.77
18	A	1340	1256	2.46
19	A	1306	1224	18.29
20	A	1257	1179	151.03
21	A	1157	1084	3.82
22	A	1128	1058	73.30
23	A	1092	1024	6.64
24	A	955	896	1.37
25	A	919	861	1.25
26	A	901	845	8.19
27	A	769	721	10.86
28	A	736	690	48.03
29	A	632	593	83.06
30	A	586	550	50.87
31	A	439	412	2.93
32	A	340	319	1.57
33	A	253	237	0.04
34	A	193	181	0.06
35	A	94	88	0.22
36	A	47	44	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	-0.148	0.073
C2	-0.235	-0.417	0.500
C3	-1.262	0.260	-0.416
C4	-2.695	-0.056	0.005
O5	1.479	1.176	0.124
O6	1.990	-0.976	-0.288
H7	-0.370	-1.498	0.504
H8	-0.358	-0.051	1.522
H9	-1.099	-0.074	-1.444
H10	-1.095	1.338	-0.403
H11	-3.413	0.431	-0.655
H12	-2.884	-1.129	-0.026
H13	-2.887	0.289	1.022
H14	2.395	1.259	-0.175

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5075	2.5294	3.8827	1.3574	1.2092	2.1046	2.1194	2.7426	2.7636	4.6914	4.1877	4.2047	1.8722
C2	1.5075		1.5343	2.5359	2.3704	2.4252	1.0890	1.0926	2.1544	2.1534	3.4861	2.7934	2.7941	3.1911
C3	2.5294	1.5343		1.5268	2.9406	3.4816	2.1758	2.1614	1.0928	1.0905	2.1703	2.1712	2.1702	3.7990
C4	3.8827	2.5359	1.5268		4.3543	4.7839	2.7814	2.7867	2.1563	2.1606	1.0897	1.0908	1.0910	5.2607
O5	1.3574	2.3704	2.9406	4.3543		2.2498	3.2736	2.6146	3.2657	2.6331	5.0093	4.9375	4.5451	0.9668
O6	1.2092	2.4252	3.4816	4.7839	2.2498		2.5438	3.1050	3.4188	3.8582	5.5948	4.8836	5.2059	2.2746
H7	2.1046	1.0890	2.1758	2.7814	3.2736	2.5438		1.7686	2.5207	3.0645	3.7845	2.5956	3.1300	3.9638
H8	2.1194	1.0926	2.1614	2.7867	2.6146	3.1050	1.7686		3.0569	2.4861	3.7823	3.1530	2.6006	3.4894
H9	2.7426	2.1544	1.0928	2.1563	3.2657	3.4188	2.5207	3.0569		1.7535	2.4963	2.5127	3.0679	3.9486
H10	2.7636	2.1534	1.0905	2.1606	2.6331	3.8582	3.0645	2.4861	1.7535		2.5010	3.0708	2.5181	3.4988
H11	4.6914	3.4861	2.1703	1.0897	5.0093	5.5948	3.7845	3.7823	2.4963	2.5010		1.7637	1.7638	5.8860
H12	4.1877	2.7934	2.1712	1.0908	4.9375	4.8836	2.5956	3.1530	2.5127	3.0708	1.7637		1.7640	5.7966
H13	4.2047	2.7941	2.1702	1.0910	4.5451	5.2059	3.1300	2.6006	3.0679	2.5181	1.7638	1.7640		5.5022
H14	1.8722	3.1911	3.7990	5.2607	0.9668	2.2746	3.9638	3.4894	3.9486	3.4988	5.8860	5.7966	5.5022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.513	C1	C2	H7	107.202
C1	C2	H8	108.137	C1	O5	H14	106.104
C2	C1	O5	111.561	C2	C1	O6	126.076
C2	C3	C4	111.874	C2	C3	H9	109.029
C2	C3	H10	109.082	C3	C2	H7	110.941
C3	C2	H8	109.584	C3	C4	H11	110.983
C3	C4	H12	110.992	C3	C4	H13	110.896
C4	C3	H9	109.692	C4	C3	H10	110.166
O5	C1	O6	122.360	H7	C2	H8	108.326
H9	C3	H10	106.862	H11	C4	H12	107.969
H11	C4	H13	107.962	H12	C4	H13	107.905

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

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

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