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	hartrees
Energy at 0K	-306.798378
Energy at 298.15K	-306.807829
HF Energy	-305.876096
Nuclear repulsion energy	238.321706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3531	56.46
2	A	3150	3000	38.40
3	A	3142	2992	29.89
4	A	3136	2986	20.29
5	A	3114	2966	0.30
6	A	3081	2934	19.33
7	A	3067	2921	9.68
8	A	3062	2916	23.29
9	A	1870	1781	277.25
10	A	1560	1485	5.66
11	A	1549	1475	7.45
12	A	1546	1472	1.30
13	A	1529	1456	6.54
14	A	1469	1399	4.90
15	A	1441	1372	29.03
16	A	1418	1350	35.54
17	A	1357	1293	1.53
18	A	1331	1267	0.41
19	A	1299	1237	21.11
20	A	1250	1190	146.81
21	A	1150	1095	5.22
22	A	1122	1068	73.98
23	A	1086	1034	8.15
24	A	949	904	1.55
25	A	915	871	1.43
26	A	893	851	9.23
27	A	768	732	11.84
28	A	735	700	52.06
29	A	632	602	82.58
30	A	583	556	48.00
31	A	436	415	3.09
32	A	339	323	1.59
33	A	252	240	0.03
34	A	193	183	0.06
35	A	94	89	0.23
36	A	43	41	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.149	0.076
C2	-0.237	-0.407	0.510
C3	-1.263	0.254	-0.422
C4	-2.699	-0.054	0.004
O5	1.487	1.178	0.121
O6	1.988	-0.984	-0.289
H7	-0.374	-1.493	0.537
H8	-0.360	-0.019	1.531
H9	-1.097	-0.101	-1.450
H10	-1.095	1.338	-0.431
H11	-3.421	0.422	-0.670
H12	-2.890	-1.135	-0.006
H13	-2.894	0.313	1.020
H14	2.412	1.251	-0.189

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5084	2.5304	3.8853	1.3619	1.2149	2.1096	2.1261	2.7449	2.7687	4.7004	4.1929	4.2121	1.8799
C2	1.5084		1.5364	2.5382	2.3740	2.4331	1.0955	1.0990	2.1619	2.1607	3.4957	2.7993	2.8001	3.2015
C3	2.5304	1.5364		1.5291	2.9517	3.4814	2.1831	2.1693	1.0995	1.0970	2.1784	2.1793	2.1784	3.8147
C4	3.8853	2.5382	1.5291		4.3651	4.7870	2.7857	2.7931	2.1638	2.1680	1.0968	1.0977	1.0979	5.2780
O5	1.3619	2.3740	2.9517	4.3651		2.2571	3.2827	2.6143	3.2830	2.6453	5.0285	4.9523	4.5557	0.9777
O6	1.2149	2.4331	3.4814	4.7870	2.2571		2.5536	3.1236	3.4120	3.8624	5.6015	4.8882	5.2183	2.2767
H7	2.1096	1.0955	2.1831	2.7857	3.2827	2.5536		1.7781	2.5316	3.0784	3.7960	2.5986	3.1379	3.9771
H8	2.1261	1.0990	2.1693	2.7931	2.6143	3.1236	1.7781		3.0712	2.4962	3.7958	3.1634	2.6062	3.5004
H9	2.7449	2.1619	1.0995	2.1638	3.2830	3.4120	2.5316	3.0712		1.7633	2.5065	2.5235	3.0826	3.9654
H10	2.7687	2.1607	1.0970	2.1680	2.6453	3.8624	3.0784	2.4962	1.7633		2.5113	3.0853	2.5288	3.5163
H11	4.7004	3.4957	2.1784	1.0968	5.0285	5.6015	3.7960	3.7958	2.5065	2.5113		1.7740	1.7741	5.9108
H12	4.1929	2.7993	2.1793	1.0977	4.9523	4.8882	2.5986	3.1634	2.5235	3.0853	1.7740		1.7746	5.8164
H13	4.2121	2.8001	2.1784	1.0979	4.5557	5.2183	3.1379	2.6062	3.0826	2.5288	1.7741	1.7746		5.5222
H14	1.8799	3.2015	3.8147	5.2780	0.9777	2.2767	3.9771	3.5004	3.9654	3.5163	5.9108	5.8164	5.5222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.408	C1	C2	H7	107.161
C1	C2	H8	108.227	C1	O5	H14	105.760
C2	C1	O5	111.504	C2	C1	O6	126.283
C2	C3	C4	111.785	C2	C3	H9	109.077
C2	C3	H10	109.124	C3	C2	H7	110.981
C3	C2	H8	109.681	C3	C4	H11	111.040
C3	C4	H12	111.062	C3	C4	H13	110.972
C4	C3	H9	109.729	C4	C3	H10	110.200
O5	C1	O6	122.208	H7	C2	H8	108.242
H9	C3	H10	106.791	H11	C4	H12	107.885
H11	C4	H13	107.878	H12	C4	H13	107.859

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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