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	hartrees
Energy at 0K	-307.171933
Energy at 298.15K	-307.181359
HF Energy	-306.000129
Nuclear repulsion energy	239.538623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3570	77.37
2	A	3171	3021	15.04
3	A	3160	3011	21.52
4	A	3154	3006	19.35
5	A	3125	2978	0.74
6	A	3101	2955	12.85
7	A	3078	2933	10.82
8	A	3067	2922	19.01
9	A	1803	1718	291.14
10	A	1525	1453	8.04
11	A	1519	1448	8.19
12	A	1512	1441	1.85
13	A	1495	1425	7.18
14	A	1419	1353	2.47
15	A	1390	1324	50.41
16	A	1371	1307	31.35
17	A	1334	1271	6.38
18	A	1293	1233	1.58
19	A	1265	1206	7.24
20	A	1204	1147	136.30
21	A	1125	1072	7.17
22	A	1086	1034	93.63
23	A	1073	1022	18.89
24	A	934	890	4.17
25	A	900	857	0.68
26	A	883	842	12.92
27	A	760	724	4.78
28	A	744	709	26.56
29	A	620	590	72.49
30	A	583	556	50.93
31	A	432	412	2.75
32	A	331	315	0.99
33	A	252	240	0.02
34	A	183	174	0.07
35	A	93	89	0.36
36	A	36	34	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.163	-0.134	0.111
C2	-0.242	-0.191	0.631
C3	-1.241	0.088	-0.498
C4	-2.677	0.008	0.003
O5	1.604	1.147	0.010
O6	1.836	-1.081	-0.229
H7	-0.407	-1.187	1.039
H8	-0.368	0.548	1.422
H9	-1.082	-0.638	-1.297
H10	-1.042	1.076	-0.914
H11	-3.385	0.203	-0.800
H12	-2.891	-0.981	0.409
H13	-2.852	0.740	0.792
H14	2.492	1.090	-0.376

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4990	2.4893	3.8432	1.3591	1.2112	2.1056	2.1272	2.6977	2.7157	4.6505	4.1522	4.1652	1.8718
C2	1.4990		1.5326	2.5217	2.3637	2.4190	1.0884	1.0899	2.1502	2.1522	3.4759	2.7730	2.7761	3.1834
C3	2.4893	1.5326		1.5225	3.0780	3.3026	2.1635	2.1582	1.0916	1.0908	2.1686	2.1651	2.1648	3.8673
C4	3.8432	2.5217	1.5225		4.4295	4.6481	2.7659	2.7628	2.1567	2.1573	1.0892	1.0902	1.0903	5.2944
O5	1.3591	2.3637	3.0780	4.4295		2.2535	3.2485	2.4982	3.4802	2.8033	5.1419	4.9896	4.5429	0.9702
O6	1.2112	2.4190	3.3026	4.6481	2.2535		2.5792	3.1997	3.1391	3.6614	5.4072	4.7715	5.1326	2.2730
H7	2.1056	1.0884	2.1635	2.7659	3.2485	2.5792		1.7770	2.4931	3.0557	3.7661	2.5711	3.1230	3.9488
H8	2.1272	1.0899	2.1582	2.7628	2.4982	3.1997	1.7770		3.0514	2.4875	3.7631	3.1193	2.5703	3.4214
H9	2.6977	2.1502	1.0916	2.1567	3.4802	3.1391	2.4931	3.0514		1.7570	2.5016	2.5106	3.0658	4.0757
H10	2.7157	2.1522	1.0908	2.1573	2.8033	3.6614	3.0557	2.4875	1.7570		2.5032	3.0662	2.5103	3.5748
H11	4.6505	3.4759	2.1686	1.0892	5.1419	5.4072	3.7661	3.7631	2.5016	2.5032		1.7630	1.7631	5.9591
H12	4.1522	2.7730	2.1651	1.0902	4.9896	4.7715	2.5711	3.1193	2.5106	3.0662	1.7630		1.7632	5.8213
H13	4.1652	2.7761	2.1648	1.0903	4.5429	5.1326	3.1230	2.5703	3.0658	2.5103	1.7631	1.7632		5.4821
H14	1.8718	3.1834	3.8673	5.2944	0.9702	2.2730	3.9488	3.4214	4.0757	3.5748	5.9591	5.8213	5.4821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.392	C1	C2	H7	107.879
C1	C2	H8	109.483	C1	O5	H14	105.734
C2	C1	O5	111.488	C2	C1	O6	126.066
C2	C3	C4	111.259	C2	C3	H9	108.889
C2	C3	H10	109.090	C3	C2	H7	110.116
C3	C2	H8	109.612	C3	C4	H11	111.181
C3	C4	H12	110.834	C3	C4	H13	110.806
C4	C3	H9	110.091	C4	C3	H10	110.177
O5	C1	O6	122.402	H7	C2	H8	109.330
H9	C3	H10	107.237	H11	C4	H12	107.981
H11	C4	H13	107.989	H12	C4	H13	107.919

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

using model chemistry: MP2/aug-cc-pVTZ

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: MP2/aug-cc-pVTZ

States and conformations

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