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	hartrees
Energy at 0K	-58.027058
Energy at 298.15K	-58.036701
HF Energy	-58.027058
Nuclear repulsion energy	133.808915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4104	3685	109.60
2	A	3334	2994	61.18
3	A	3292	2957	82.84
4	A	3284	2949	85.97
5	A	3270	2936	3.92
6	A	3266	2933	25.25
7	A	3238	2908	26.37
8	A	3214	2886	53.83
9	A	2005	1800	496.56
10	A	1638	1471	5.90
11	A	1626	1460	8.24
12	A	1622	1457	1.26
13	A	1616	1452	10.67
14	A	1558	1399	11.84
15	A	1530	1374	38.91
16	A	1492	1340	56.82
17	A	1434	1288	2.12
18	A	1404	1261	1.78
19	A	1379	1239	99.53
20	A	1326	1191	137.99
21	A	1206	1083	5.96
22	A	1180	1060	65.40
23	A	1115	1002	1.38
24	A	984	884	0.82
25	A	960	862	2.86
26	A	939	843	5.53
27	A	802	720	45.93
28	A	787	707	9.64
29	A	661	593	96.97
30	A	619	556	80.12
31	A	452	406	3.24
32	A	347	312	1.93
33	A	259	233	0.03
34	A	198	178	0.17
35	A	96	86	0.46
36	A	43	39	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.183	-0.136	0.095
C2	-0.243	-0.252	0.603
C3	-1.264	0.143	-0.490
C4	-2.712	-0.006	0.013
O5	1.609	1.137	0.047
O6	1.879	-1.050	-0.255
H7	-0.394	-1.283	0.911
H8	-0.357	0.400	1.469
H9	-1.113	-0.490	-1.366
H10	-1.084	1.173	-0.799
H11	-3.423	0.272	-0.766
H12	-2.921	-1.036	0.308
H13	-2.894	0.635	0.879
H14	2.498	1.131	-0.303

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5184	2.5314	3.8979	1.3436	1.2006	2.1137	2.1321	2.7446	2.7661	4.7033	4.2072	4.2224	1.8690
C2	1.5184		1.5468	2.5501	2.3811	2.4239	1.0869	1.0891	2.1661	2.1685	3.5015	2.8064	2.8086	3.2011
C3	2.5314	1.5468		1.5397	3.0877	3.3696	2.1801	2.1738	1.0914	1.0903	2.1801	2.1845	2.1843	3.8945
C4	3.8979	2.5501	1.5397		4.4699	4.7153	2.7950	2.7981	2.1661	2.1675	1.0910	1.0922	1.0924	5.3420
O5	1.3436	2.3811	3.0877	4.4699		2.2243	3.2583	2.5360	3.4725	2.8234	5.1703	5.0318	4.6066	0.9553
O6	1.2006	2.4239	3.3696	4.7153	2.2243		2.5646	3.1732	3.2403	3.7434	5.4877	4.8327	5.1865	2.2678
H7	2.1137	1.0869	2.1801	2.7950	3.2583	2.5646		1.7730	2.5163	3.0711	3.7959	2.6103	3.1514	3.9578
H8	2.1321	1.0891	2.1738	2.7981	2.5360	3.1732	1.7730		3.0660	2.5042	3.7964	3.1602	2.6153	3.4387
H9	2.7446	2.1661	1.0914	2.1661	3.4725	3.2403	2.5163	3.0660		1.7569	2.5049	2.5235	3.0783	4.0990
H10	2.7661	2.1685	1.0903	2.1675	2.8234	3.7434	3.0711	2.5042	1.7569		2.5062	3.0790	2.5258	3.6167
H11	4.7033	3.5015	2.1801	1.0910	5.1703	5.4877	3.7959	3.7964	2.5049	2.5062		1.7657	1.7659	6.0008
H12	4.2072	2.8064	2.1845	1.0922	5.0318	4.8327	2.6103	3.1602	2.5235	3.0790	1.7657		1.7668	5.8686
H13	4.2224	2.8086	2.1843	1.0924	4.6066	5.1865	3.1514	2.6153	3.0783	2.5258	1.7659	1.7668		5.5421
H14	1.8690	3.2011	3.8945	5.3420	0.9553	2.2678	3.9578	3.4387	4.0990	3.6167	6.0008	5.8686	5.5421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.345	C1	C2	H7	107.286
C1	C2	H8	108.579	C1	O5	H14	107.585
C2	C1	O5	112.462	C2	C1	O6	125.714
C2	C3	C4	111.424	C2	C3	H9	109.165
C2	C3	H10	109.412	C3	C2	H7	110.527
C3	C2	H8	109.895	C3	C4	H11	110.775
C3	C4	H12	111.059	C3	C4	H13	111.026
C4	C3	H9	109.649	C4	C3	H10	109.822
O5	C1	O6	121.814	H7	C2	H8	109.135
H9	C3	H10	107.274	H11	C4	H12	107.952
H11	C4	H13	107.949	H12	C4	H13	107.947

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

using model chemistry: HF/CEP-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	0.076
2	C	-0.124
3	C	-0.198
4	C	-0.282
5	O	-0.467
6	O	-0.242
7	H	0.128
8	H	0.104
9	H	0.101
10	H	0.107
11	H	0.145
12	H	0.096
13	H	0.092
14	H	0.465

	x	y	z	Total
	-1.342	1.522	0.322	2.054
CHELPG
AIM
ESP

	x	y	z
x	7.896	-0.212	-0.244
y	-0.212	6.464	0.079
z	-0.244	0.079	5.644

<r²>	170.208
(<r²>)^1/2	13.046

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

using model chemistry: HF/CEP-31G*

States and conformations

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