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	hartrees
Energy at 0K	-303.240161
Energy at 298.15K
HF Energy	-303.124090
Nuclear repulsion energy	232.537042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3769	20.59
2	A	3529	3529	3.21
3	A	3527	3527	1.93
4	A	3503	3503	1.11
5	A	3490	3490	0.40
6	A	3388	3388	3.49
7	A	3381	3381	0.38
8	A	3353	3353	2.54
9	A	1868	1868	65.44
10	A	1722	1722	1.59
11	A	1714	1714	2.92
12	A	1698	1698	0.39
13	A	1669	1669	0.80
14	A	1604	1604	0.12
15	A	1543	1543	8.45
16	A	1503	1503	21.52
17	A	1445	1445	0.53
18	A	1418	1418	5.20
19	A	1383	1383	3.06
20	A	1305	1305	86.82
21	A	1220	1220	4.68
22	A	1166	1166	32.34
23	A	1148	1148	11.39
24	A	1002	1002	1.34
25	A	961	961	3.77
26	A	891	891	3.11
27	A	808	808	3.58
28	A	667	667	42.03
29	A	614	614	35.52
30	A	530	530	26.84
31	A	396	396	1.11
32	A	336	336	1.37
33	A	237	237	0.01
34	A	183	183	0.10
35	A	89	89	0.04
36	A	39	39	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.212	-0.156	0.083
C2	-0.259	-0.400	0.548
C3	-1.292	0.184	-0.466
C4	-2.756	-0.028	0.011
O5	1.505	1.235	0.109
O6	2.058	-1.007	-0.281
H7	-0.407	-1.487	0.662
H8	-0.401	0.074	1.535
H9	-1.151	-0.298	-1.448
H10	-1.095	1.262	-0.595
H11	-3.463	0.392	-0.720
H12	-2.975	-1.099	0.129
H13	-2.924	0.468	0.979
H14	2.473	1.252	-0.222

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5621	2.5862	3.9710	1.4214	1.2536	2.1748	2.1829	2.8199	2.7915	4.7750	4.2926	4.2778	1.9143
C2	1.5621		1.5618	2.5815	2.4449	2.5341	1.1025	1.1035	2.1895	2.1840	3.5358	2.8361	2.8358	3.2843
C3	2.5862	1.5618		1.5545	3.0427	3.5598	2.2019	2.1931	1.1032	1.1030	2.1954	2.1988	2.1983	3.9213
C4	3.9710	2.5815	1.5545		4.4453	4.9208	2.8406	2.8062	2.1859	2.1887	1.0999	1.1000	1.0999	5.3886
O5	1.4214	2.4449	3.0427	4.4453		2.3416	3.3719	2.6488	3.4400	2.6938	5.1066	5.0518	4.5784	1.0235
O6	1.2536	2.5341	3.5598	4.9208	2.3416		2.6825	3.2424	3.4871	3.8966	5.7116	5.0502	5.3458	2.2973
H7	2.1748	1.1025	2.2019	2.8406	3.3719	2.6825		1.7879	2.5335	3.0997	3.8437	2.6511	3.2021	4.0717
H8	2.1829	1.1035	2.1931	2.8062	2.6488	3.2424	1.7879		3.0983	2.5357	3.8152	3.1584	2.6128	3.5693
H9	2.8199	2.1895	1.1032	2.1859	3.4400	3.4871	2.5335	3.0983		1.7793	2.5200	2.5406	3.1016	4.1286
H10	2.7915	2.1840	1.1030	2.1887	2.6938	3.8966	3.0997	2.5357	1.7793		2.5259	3.1040	2.5406	3.5876
H11	4.7750	3.5358	2.1954	1.0999	5.1066	5.7116	3.8437	3.8152	2.5200	2.5259		1.7836	1.7836	6.0187
H12	4.2926	2.8361	2.1988	1.1000	5.0518	5.0502	2.6511	3.1584	2.5406	3.1040	1.7836		1.7832	5.9444
H13	4.2778	2.8358	2.1983	1.0999	4.5784	5.3458	3.2021	2.6128	3.1016	2.5406	1.7836	1.7832		5.5846
H14	1.9143	3.2843	3.9213	5.3886	1.0235	2.2973	4.0717	3.5693	4.1286	3.5876	6.0187	5.9444	5.5846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.762	C1	C2	H7	108.166
C1	C2	H8	108.727	C1	O5	H14	101.833
C2	C1	O5	109.971	C2	C1	O6	127.977
C2	C3	C4	111.862	C2	C3	H9	109.282
C2	C3	H10	108.865	C3	C2	H7	110.279
C3	C2	H8	109.538	C3	C4	H11	110.426
C3	C4	H12	110.691	C3	C4	H13	110.652
C4	C3	H9	109.497	C4	C3	H10	109.720
O5	C1	O6	122.050	H7	C2	H8	108.285
H9	C3	H10	107.512	H11	C4	H12	108.336
H11	C4	H13	108.348	H12	C4	H13	108.305

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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=FULLultrafine/STO-3G

States and conformations

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