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	hartrees
Energy at 0K	-307.669464
Energy at 298.15K	-307.678877
HF Energy	-307.669464
Nuclear repulsion energy	239.147025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3615	36.75
2	A	3130	3013	35.31
3	A	3112	2996	36.44
4	A	3108	2992	35.28
5	A	3082	2967	0.10
6	A	3061	2947	25.07
7	A	3044	2930	12.15
8	A	3036	2923	28.18
9	A	1850	1781	336.93
10	A	1520	1463	10.48
11	A	1513	1456	10.98
12	A	1506	1450	1.98
13	A	1484	1429	7.96
14	A	1424	1371	5.03
15	A	1395	1343	39.91
16	A	1383	1331	19.84
17	A	1338	1288	1.81
18	A	1299	1250	0.19
19	A	1273	1226	41.73
20	A	1219	1173	148.34
21	A	1122	1080	8.15
22	A	1089	1048	85.66
23	A	1061	1022	5.42
24	A	929	895	1.49
25	A	900	866	2.37
26	A	880	848	9.54
27	A	763	734	34.28
28	A	743	716	31.81
29	A	642	618	80.44
30	A	588	566	48.21
31	A	431	415	3.17
32	A	332	320	1.05
33	A	246	237	0.02
34	A	187	180	0.02
35	A	98	94	0.22
36	A	34	33	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	-0.145	0.084
C2	-0.235	-0.342	0.550
C3	-1.262	0.198	-0.454
C4	-2.695	-0.029	0.010
O5	1.532	1.162	0.093
O6	1.938	-1.008	-0.278
H7	-0.378	-1.413	0.708
H8	-0.363	0.167	1.511
H9	-1.106	-0.289	-1.424
H10	-1.082	1.266	-0.610
H11	-3.412	0.359	-0.718
H12	-2.908	-1.094	0.148
H13	-2.890	0.472	0.964
H14	2.440	1.209	-0.239

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5044	2.5256	3.8792	1.3526	1.2035	2.1051	2.1257	2.7435	2.7564	4.6907	4.1986	4.2111	1.8759
C2	1.5044		1.5344	2.5379	2.3650	2.4187	1.0919	1.0955	2.1577	2.1565	3.4921	2.8052	2.8078	3.1911
C3	2.5256	1.5344		1.5237	3.0055	3.4241	2.1749	2.1617	1.0961	1.0943	2.1726	2.1773	2.1766	3.8430
C4	3.8792	2.5379	1.5237		4.3922	4.7441	2.7880	2.7805	2.1566	2.1597	1.0935	1.0946	1.0948	5.2877
O5	1.3526	2.3650	3.0055	4.3922		2.2384	3.2644	2.5672	3.3707	2.7089	5.0743	4.9800	4.5592	0.9678
O6	1.2035	2.4187	3.4241	4.7441	2.2384		2.5496	3.1423	3.3307	3.7951	5.5396	4.8651	5.2002	2.2734
H7	2.1051	1.0919	2.1749	2.7880	3.2644	2.5496		1.7723	2.5182	3.0683	3.7926	2.6109	3.1514	3.9638
H8	2.1257	1.0955	2.1617	2.7805	2.5672	3.1423	1.7723		3.0618	2.4954	3.7827	3.1505	2.6040	3.4644
H9	2.7435	2.1577	1.0961	2.1566	3.3707	3.3307	2.5182	3.0618		1.7551	2.4976	2.5231	3.0765	4.0268
H10	2.7564	2.1565	1.0943	2.1597	2.7089	3.7951	3.0683	2.4954	1.7551		2.5031	3.0785	2.5252	3.5416
H11	4.6907	3.4921	2.1726	1.0935	5.0743	5.5396	3.7926	3.7827	2.4976	2.5031		1.7648	1.7651	5.9328
H12	4.1986	2.8052	2.1773	1.0946	4.9800	4.8651	2.6109	3.1505	2.5231	3.0785	1.7648		1.7661	5.8349
H13	4.2111	2.8078	2.1766	1.0948	4.5592	5.2002	3.1514	2.6040	3.0765	2.5252	1.7651	1.7661		5.5131
H14	1.8759	3.1911	3.8430	5.2877	0.9678	2.2734	3.9638	3.4644	4.0268	3.5416	5.9328	5.8349	5.5131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.421	C1	C2	H7	107.281
C1	C2	H8	108.674	C1	O5	H14	106.719
C2	C1	O5	111.637	C2	C1	O6	126.199
C2	C3	C4	112.171	C2	C3	H9	109.085
C2	C3	H10	109.095	C3	C2	H7	110.679
C3	C2	H8	109.433	C3	C4	H11	111.157
C3	C4	H12	111.470	C3	C4	H13	111.401
C4	C3	H9	109.732	C4	C3	H10	110.086
O5	C1	O6	122.156	H7	C2	H8	108.235
H9	C3	H10	106.503	H11	C4	H12	107.525
H11	C4	H13	107.537	H12	C4	H13	107.548

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

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	C	0.426
2	C	-0.503
3	C	-0.451
4	C	-0.653
5	O	-0.511
6	O	-0.342
7	H	0.249
8	H	0.243
9	H	0.230
10	H	0.238
11	H	0.228
12	H	0.223
13	H	0.221
14	H	0.402

	x	y	z	Total
	-1.048	1.314	0.231	1.697
CHELPG
AIM
ESP

	x	y	z
x	8.911	-0.063	-0.331
y	-0.063	7.285	0.042
z	-0.331	0.042	6.188

<r²>	208.063
(<r²>)^1/2	14.424

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

using model chemistry: B3PW91/6-311G*

States and conformations

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