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	hartrees
Energy at 0K	-307.536364
Energy at 298.15K	-307.545801
HF Energy	-307.178797
Nuclear repulsion energy	238.911215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3788	62.38
2	A	3143	3143	32.93
3	A	3128	3128	32.72
4	A	3123	3123	29.89
5	A	3100	3100	0.09
6	A	3074	3074	22.95
7	A	3058	3058	11.26
8	A	3051	3051	23.94
9	A	1827	1827	294.56
10	A	1525	1525	7.57
11	A	1516	1516	8.46
12	A	1512	1512	1.25
13	A	1492	1492	6.73
14	A	1430	1430	3.53
15	A	1401	1401	16.96
16	A	1382	1382	42.20
17	A	1339	1339	3.16
18	A	1305	1305	1.07
19	A	1273	1273	17.99
20	A	1217	1217	141.53
21	A	1127	1127	5.71
22	A	1091	1091	94.31
23	A	1061	1061	8.58
24	A	930	930	1.32
25	A	903	903	1.97
26	A	880	880	11.39
27	A	765	765	8.99
28	A	732	732	39.45
29	A	625	625	73.68
30	A	579	579	50.45
31	A	434	434	2.46
32	A	334	334	1.10
33	A	248	248	0.03
34	A	189	189	0.02
35	A	97	97	0.22
36	A	39	39	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.147	0.081
C2	-0.234	-0.377	0.532
C3	-1.261	0.224	-0.441
C4	-2.698	-0.040	0.008
O5	1.507	1.172	0.108
O6	1.962	-0.994	-0.285
H7	-0.375	-1.454	0.623
H8	-0.362	0.076	1.520
H9	-1.100	-0.204	-1.435
H10	-1.084	1.298	-0.525
H11	-3.414	0.390	-0.696
H12	-2.898	-1.112	0.077
H13	-2.888	0.400	0.990
H14	2.417	1.228	-0.215

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5069	2.5281	3.8845	1.3579	1.2064	2.1061	2.1244	2.7429	2.7575	4.6941	4.1950	4.2089	1.8704
C2	1.5069		1.5369	2.5409	2.3692	2.4232	1.0903	1.0938	2.1568	2.1555	3.4933	2.8002	2.8028	3.1886
C3	2.5281	1.5369		1.5279	2.9773	3.4490	2.1758	2.1620	1.0944	1.0923	2.1738	2.1751	2.1740	3.8199
C4	3.8845	2.5409	1.5279		4.3772	4.7653	2.7886	2.7847	2.1589	2.1628	1.0919	1.0930	1.0932	5.2746
O5	1.3579	2.3692	2.9773	4.3772		2.2478	3.2718	2.5864	3.3277	2.6706	5.0470	4.9621	4.5491	0.9671
O6	1.2064	2.4232	3.4490	4.7653	2.2478		2.5485	3.1306	3.3656	3.8201	5.5659	4.8745	5.2050	2.2701
H7	2.1061	1.0903	2.1758	2.7886	3.2718	2.5485		1.7736	2.5157	3.0658	3.7915	2.6042	3.1451	3.9617
H8	2.1244	1.0938	2.1620	2.7847	2.5864	3.1306	1.7736		3.0588	2.4892	3.7842	3.1502	2.6013	3.4730
H9	2.7429	2.1568	1.0944	2.1589	3.3277	3.3656	2.5157	3.0588		1.7566	2.4998	2.5184	3.0732	3.9895
H10	2.7575	2.1555	1.0923	2.1628	2.6706	3.8201	3.0658	2.4892	1.7566		2.5061	3.0759	2.5212	3.5160
H11	4.6941	3.4933	2.1738	1.0919	5.0470	5.5659	3.7915	3.7842	2.4998	2.5061		1.7659	1.7663	5.9105
H12	4.1950	2.8002	2.1751	1.0930	4.9621	4.8745	2.6042	3.1502	2.5184	3.0759	1.7659		1.7667	5.8150
H13	4.2089	2.8028	2.1740	1.0932	4.5491	5.2050	3.1451	2.6013	3.0732	2.5212	1.7663	1.7667		5.5033
H14	1.8704	3.1886	3.8199	5.2746	0.9671	2.2701	3.9617	3.4730	3.9895	3.5160	5.9105	5.8150	5.5033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.314	C1	C2	H7	107.275
C1	C2	H8	108.491	C1	O5	H14	105.892
C2	C1	O5	111.471	C2	C1	O6	126.167
C2	C3	C4	112.007	C2	C3	H9	108.944
C2	C3	H10	108.967	C3	C2	H7	110.681
C3	C2	H8	109.384	C3	C4	H11	111.056
C3	C4	H12	111.096	C3	C4	H13	110.995
C4	C3	H9	109.728	C4	C3	H10	110.154
O5	C1	O6	122.354	H7	C2	H8	108.593
H9	C3	H10	106.897	H11	C4	H12	107.849
H11	C4	H13	107.866	H12	C4	H13	107.829

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

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**

States and conformations

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