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	hartrees
Energy at 0K	-307.260640
Energy at 298.15K	-307.270086
HF Energy	-307.260640
Nuclear repulsion energy	237.717985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3506	36.57
2	A	3166	3026	33.16
3	A	3157	3017	29.03
4	A	3149	3010	19.60
5	A	3124	2986	0.15
6	A	3083	2947	25.10
7	A	3071	2935	2.45
8	A	3062	2927	26.01
9	A	1787	1708	268.90
10	A	1553	1485	11.69
11	A	1545	1477	11.17
12	A	1542	1474	2.82
13	A	1516	1449	7.04
14	A	1461	1397	6.03
15	A	1411	1349	5.41
16	A	1402	1340	72.41
17	A	1353	1294	3.16
18	A	1337	1278	3.08
19	A	1288	1231	1.31
20	A	1207	1153	106.99
21	A	1150	1099	9.79
22	A	1111	1062	103.28
23	A	1084	1036	38.62
24	A	952	910	3.96
25	A	917	877	2.25
26	A	885	846	14.85
27	A	779	745	10.30
28	A	714	683	76.09
29	A	629	601	105.65
30	A	575	550	51.16
31	A	437	417	4.39
32	A	342	327	1.72
33	A	245	234	0.05
34	A	194	185	0.06
35	A	92	88	0.18
36	A	43	41	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	-0.153	0.064
C2	-0.231	-0.471	0.441
C3	-1.272	0.288	-0.398
C4	-2.699	-0.069	0.016
O5	1.440	1.195	0.138
O6	2.048	-0.959	-0.274
H7	-0.360	-1.552	0.339
H8	-0.369	-0.212	1.500
H9	-1.123	0.051	-1.459
H10	-1.100	1.364	-0.287
H11	-3.431	0.476	-0.589
H12	-2.893	-1.140	-0.109
H13	-2.879	0.183	1.067
H14	2.368	1.375	-0.114

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4960	2.5355	3.8814	1.3748	1.2307	2.0994	2.1136	2.7703	2.7627	4.7011	4.1957	4.1963	1.9430
C2	1.4960		1.5371	2.5360	2.3787	2.4380	1.0935	1.0985	2.1632	2.1567	3.4925	2.7992	2.7986	3.2358
C3	2.5355	1.5371		1.5274	2.9097	3.5486	2.1815	2.1604	1.0978	1.0956	2.1756	2.1792	2.1773	3.8098
C4	3.8814	2.5360	1.5274		4.3290	4.8380	2.7881	2.7662	2.1617	2.1678	1.0949	1.0963	1.0965	5.2701
O5	1.3748	2.3787	2.9097	4.3290		2.2759	3.2901	2.6656	3.2296	2.5812	4.9774	4.9282	4.5324	0.9786
O6	1.2307	2.4380	3.5486	4.8380	2.2759		2.5545	3.0895	3.5327	3.9126	5.6727	4.9466	5.2327	2.3613
H7	2.0994	1.0935	2.1815	2.7881	3.2901	2.5545		1.7723	2.5272	3.0728	3.7955	2.6047	3.1443	4.0266
H8	2.1136	1.0985	2.1604	2.7662	2.6656	3.0895	1.7723		3.0652	2.4925	3.7702	3.1338	2.5779	3.5518
H9	2.7703	2.1632	1.0978	2.1617	3.2296	3.5327	2.5272	3.0652		1.7604	2.5033	2.5247	3.0801	3.9687
H10	2.7627	2.1567	1.0956	2.1678	2.5812	3.9126	3.0728	2.4925	1.7604		2.5126	3.0850	2.5286	3.4727
H11	4.7011	3.4925	2.1756	1.0949	4.9774	5.6727	3.7955	3.7702	2.5033	2.5126		1.7701	1.7701	5.8878
H12	4.1957	2.7992	2.1792	1.0963	4.9282	4.9466	2.6047	3.1338	2.5247	3.0850	1.7701		1.7712	5.8312
H13	4.1963	2.7986	2.1773	1.0965	4.5324	5.2327	3.1443	2.5779	3.0801	2.5286	1.7701	1.7712		5.5092
H14	1.9430	3.2358	3.8098	5.2701	0.9786	2.3613	4.0266	3.5518	3.9687	3.4727	5.8878	5.8312	5.5092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.423	C1	C2	H7	107.313
C1	C2	H8	108.128	C1	O5	H14	110.170
C2	C1	O5	111.839	C2	C1	O6	126.518
C2	C3	C4	111.695	C2	C3	H9	109.232
C2	C3	H10	108.854	C3	C2	H7	110.925
C3	C2	H8	108.972	C3	C4	H11	111.058
C3	C4	H12	111.256	C3	C4	H13	111.093
C4	C3	H9	109.779	C4	C3	H10	110.393
O5	C1	O6	121.642	H7	C2	H8	107.901
H9	C3	H10	106.754	H11	C4	H12	107.764
H11	C4	H13	107.758	H12	C4	H13	107.747

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	0.499
2	C	-0.362
3	C	-0.323
4	C	-0.495
5	O	-0.578
6	O	-0.428
7	H	0.202
8	H	0.204
9	H	0.175
10	H	0.197
11	H	0.172
12	H	0.168
13	H	0.167
14	H	0.402

	x	y	z	Total
	-1.285	1.305	0.338	1.862
CHELPG
AIM
ESP

	x	y	z
x	8.250	-0.166	-0.353
y	-0.166	6.971	0.155
z	-0.353	0.155	5.505

<r²>	209.730
(<r²>)^1/2	14.482

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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