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	hartrees
Energy at 0K	-307.423833
Energy at 298.15K	-307.433264
HF Energy	-307.112987
Nuclear repulsion energy	238.316880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3581	62.41
2	A	3151	3020	34.33
3	A	3143	3013	27.90
4	A	3136	3006	22.13
5	A	3111	2982	0.49
6	A	3074	2947	24.93
7	A	3063	2936	6.59
8	A	3056	2930	27.08
9	A	1836	1760	281.61
10	A	1500	1438	4.97
11	A	1489	1427	7.03
12	A	1486	1424	0.89
13	A	1466	1405	7.43
14	A	1415	1356	4.74
15	A	1397	1339	40.81
16	A	1380	1322	23.25
17	A	1327	1272	2.43
18	A	1291	1237	1.65
19	A	1261	1209	23.71
20	A	1215	1165	137.04
21	A	1124	1078	4.93
22	A	1090	1045	59.84
23	A	1069	1024	16.31
24	A	934	895	1.74
25	A	895	858	1.32
26	A	877	841	9.70
27	A	764	732	9.58
28	A	726	696	43.17
29	A	625	600	68.53
30	A	577	553	42.35
31	A	432	414	2.39
32	A	335	321	1.04
33	A	255	244	0.03
34	A	190	182	0.02
35	A	98	94	0.20
36	A	36	35	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.191	-0.147	0.070
C2	-0.233	-0.434	0.482
C3	-1.269	0.259	-0.416
C4	-2.702	-0.055	0.011
O5	1.468	1.182	0.130
O6	2.012	-0.965	-0.283
H7	-0.363	-1.525	0.466
H8	-0.363	-0.088	1.522
H9	-1.112	-0.062	-1.460
H10	-1.094	1.345	-0.390
H11	-3.430	0.445	-0.645
H12	-2.901	-1.138	-0.028
H13	-2.891	0.282	1.043
H14	2.392	1.264	-0.163

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5096	2.5394	3.8938	1.3594	1.2117	2.1134	2.1268	2.7653	2.7671	4.7131	4.2110	4.2176	1.8683
C2	1.5096		1.5361	2.5418	2.3726	2.4308	1.0985	1.1029	2.1640	2.1607	3.5022	2.8063	2.8090	3.1927
C3	2.5394	1.5361		1.5279	2.9391	3.5041	2.1860	2.1669	1.1031	1.1009	2.1817	2.1831	2.1816	3.8051
C4	3.8938	2.5418	1.5279		4.3508	4.8099	2.7996	2.7849	2.1659	2.1700	1.1002	1.1016	1.1017	5.2652
O5	1.3594	2.3726	2.9391	4.3508		2.2532	3.2849	2.6270	3.2752	2.6187	5.0135	4.9492	4.5433	0.9736
O6	1.2117	2.4308	3.5041	4.8099	2.2532		2.5522	3.1089	3.4581	3.8723	5.6337	4.9230	5.2299	2.2642
H7	2.1134	1.0985	2.1860	2.7996	3.2849	2.5522		1.7829	2.5315	3.0829	3.8107	2.6149	3.1604	3.9703
H8	2.1268	1.1029	2.1669	2.7849	2.6270	3.1089	1.7829		3.0742	2.4991	3.7932	3.1542	2.5998	3.5011
H9	2.7653	2.1640	1.1031	2.1659	3.2752	3.4581	2.5315	3.0742		1.7674	2.5094	2.5317	3.0896	3.9645
H10	2.7671	2.1607	1.1009	2.1700	2.6187	3.8723	3.0829	2.4991	1.7674		2.5172	3.0927	2.5328	3.4944
H11	4.7131	3.5022	2.1817	1.1002	5.0135	5.6337	3.8107	3.7932	2.5094	2.5172		1.7788	1.7789	5.8999
H12	4.2110	2.8063	2.1831	1.1016	4.9492	4.9230	2.6149	3.1542	2.5317	3.0927	1.7788		1.7782	5.8146
H13	4.2176	2.8090	2.1816	1.1017	4.5433	5.2299	3.1604	2.5998	3.0896	2.5328	1.7789	1.7782		5.5076
H14	1.8683	3.1927	3.8051	5.2652	0.9736	2.2642	3.9703	3.5011	3.9645	3.4944	5.8999	5.8146	5.5076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.970	C1	C2	H7	107.198
C1	C2	H8	107.983	C1	O5	H14	105.216
C2	C1	O5	111.467	C2	C1	O6	126.220
C2	C3	C4	112.109	C2	C3	H9	109.052
C2	C3	H10	108.927	C3	C2	H7	111.054
C3	C2	H8	109.298	C3	C4	H11	111.185
C3	C4	H12	111.212	C3	C4	H13	111.083
C4	C3	H9	109.763	C4	C3	H10	110.214
O5	C1	O6	122.312	H7	C2	H8	108.177
H9	C3	H10	106.615	H11	C4	H12	107.786
H11	C4	H13	107.783	H12	C4	H13	107.624

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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-pVDZ

States and conformations

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