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	hartrees
Energy at 0K	-306.843465
Energy at 298.15K	-306.852954
HF Energy	-305.893858
Nuclear repulsion energy	239.187981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3563	64.32
2	A	3231	3019	39.64
3	A	3229	3017	28.77
4	A	3222	3011	2.20
5	A	3196	2986	1.09
6	A	3149	2942	19.81
7	A	3137	2931	7.41
8	A	3129	2924	19.42
9	A	1854	1732	237.25
10	A	1569	1466	4.22
11	A	1562	1460	6.55
12	A	1555	1453	1.33
13	A	1533	1432	6.46
14	A	1470	1373	2.79
15	A	1435	1341	27.16
16	A	1410	1318	53.76
17	A	1365	1275	4.48
18	A	1327	1240	2.93
19	A	1297	1212	2.82
20	A	1232	1151	135.10
21	A	1153	1077	5.66
22	A	1116	1042	83.80
23	A	1094	1022	18.68
24	A	953	891	1.94
25	A	916	856	1.62
26	A	897	838	10.84
27	A	771	720	8.40
28	A	738	690	49.36
29	A	635	593	79.95
30	A	584	545	45.71
31	A	437	409	2.67
32	A	339	317	1.38
33	A	260	243	0.05
34	A	191	179	0.04
35	A	95	89	0.20
36	A	42	39	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	-0.146	0.083
C2	-0.236	-0.381	0.533
C3	-1.253	0.228	-0.435
C4	-2.685	-0.047	0.002
O5	1.487	1.179	0.108
O6	1.967	-0.996	-0.287
H7	-0.377	-1.456	0.616
H8	-0.364	0.063	1.522
H9	-1.085	-0.184	-1.431
H10	-1.079	1.301	-0.502
H11	-3.397	0.390	-0.695
H12	-2.878	-1.117	0.052
H13	-2.877	0.375	0.987
H14	2.400	1.236	-0.217

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5021	2.5130	3.8645	1.3615	1.2175	2.1014	2.1186	2.7223	2.7436	4.6712	4.1697	4.1868	1.8701
C2	1.5021		1.5302	2.5279	2.3633	2.4302	1.0877	1.0906	2.1487	2.1472	3.4778	2.7840	2.7842	3.1827
C3	2.5130	1.5302		1.5220	2.9511	3.4480	2.1695	2.1553	1.0911	1.0891	2.1661	2.1647	2.1636	3.7963
C4	3.8645	2.5279	1.5220		4.3500	4.7566	2.7730	2.7767	2.1520	2.1564	1.0879	1.0887	1.0889	5.2493
O5	1.3615	2.3633	2.9511	4.3500		2.2623	3.2678	2.5828	3.2930	2.6405	5.0127	4.9325	4.5244	0.9707
O6	1.2175	2.4302	3.4480	4.7566	2.2623		2.5536	3.1343	3.3589	3.8210	5.5555	4.8580	5.1932	2.2751
H7	2.1014	1.0877	2.1695	2.7730	3.2678	2.5536		1.7686	2.5112	3.0567	3.7746	2.5856	3.1211	3.9568
H8	2.1186	1.0906	2.1553	2.7767	2.5828	3.1343	1.7686		3.0493	2.4779	3.7713	3.1419	2.5886	3.4697
H9	2.7223	2.1487	1.0911	2.1520	3.2930	3.3589	2.5112	3.0493		1.7518	2.4936	2.5065	3.0612	3.9548
H10	2.7436	2.1472	1.0891	2.1564	2.6405	3.8210	3.0567	2.4779	1.7518		2.4985	3.0643	2.5120	3.4915
H11	4.6712	3.4778	2.1661	1.0879	5.0127	5.5555	3.7746	3.7713	2.4936	2.4985		1.7605	1.7607	5.8786
H12	4.1697	2.7840	2.1647	1.0887	4.9325	4.8580	2.5856	3.1419	2.5065	3.0643	1.7605		1.7607	5.7852
H13	4.1868	2.7842	2.1636	1.0889	4.5244	5.1932	3.1211	2.5886	3.0612	2.5120	1.7607	1.7607		5.4814
H14	1.8701	3.1827	3.7963	5.2493	0.9707	2.2751	3.9568	3.4697	3.9548	3.4915	5.8786	5.7852	5.4814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.931	C1	C2	H7	107.384
C1	C2	H8	108.556	C1	O5	H14	105.378
C2	C1	O5	111.139	C2	C1	O6	126.336
C2	C3	C4	111.831	C2	C3	H9	108.956
C2	C3	H10	108.954	C3	C2	H7	110.803
C3	C2	H8	109.502	C3	C4	H11	111.095
C3	C4	H12	110.934	C3	C4	H13	110.842
C4	C3	H9	109.781	C4	C3	H10	110.249
O5	C1	O6	122.512	H7	C2	H8	108.568
H9	C3	H10	106.936	H11	C4	H12	107.962
H11	C4	H13	107.966	H12	C4	H13	107.907

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H8O2 (Butanoic acid)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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