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	hartrees
Energy at 0K	-307.692184
Energy at 298.15K	-307.701421
HF Energy	-307.692184
Nuclear repulsion energy	236.293111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3587	31.42
2	A	3031	3020	39.56
3	A	3015	3003	37.61
4	A	3011	2999	35.45
5	A	2986	2974	0.18
6	A	2968	2956	31.32
7	A	2953	2941	19.47
8	A	2951	2939	14.10
9	A	1746	1739	281.64
10	A	1477	1471	6.57
11	A	1466	1461	7.61
12	A	1462	1457	1.08
13	A	1442	1436	4.18
14	A	1381	1375	1.46
15	A	1337	1332	5.97
16	A	1316	1311	25.84
17	A	1290	1285	3.31
18	A	1262	1257	1.22
19	A	1227	1222	12.90
20	A	1157	1153	114.23
21	A	1078	1074	6.14
22	A	1030	1026	132.06
23	A	999	995	7.17
24	A	883	879	0.60
25	A	871	868	5.44
26	A	832	829	15.13
27	A	742	739	5.21
28	A	704	702	42.83
29	A	608	606	63.14
30	A	559	556	40.07
31	A	416	414	2.54
32	A	321	320	0.83
33	A	237	236	0.03
34	A	183	182	0.02
35	A	95	95	0.21
36	A	34	34	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.199	-0.150	0.083
C2	-0.235	-0.362	0.545
C3	-1.281	0.203	-0.456
C4	-2.730	-0.031	0.014
O5	1.538	1.187	0.099
O6	1.975	-1.014	-0.280
H7	-0.375	-1.442	0.680
H8	-0.365	0.131	1.521
H9	-1.128	-0.273	-1.438
H10	-1.097	1.279	-0.594
H11	-3.449	0.374	-0.713
H12	-2.944	-1.103	0.134
H13	-2.920	0.459	0.981
H14	2.459	1.228	-0.232

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5216	2.5618	3.9314	1.3791	1.2164	2.1224	2.1434	2.7825	2.7875	4.7446	4.2516	4.2593	1.8940
C2	1.5216		1.5537	2.5721	2.3963	2.4473	1.0977	1.1014	2.1765	2.1749	3.5287	2.8383	2.8410	3.2239
C3	2.5618	1.5537		1.5417	3.0369	3.4797	2.1951	2.1803	1.1017	1.0998	2.1903	2.1961	2.1952	3.8842
C4	3.9314	2.5721	1.5417		4.4394	4.8153	2.8252	2.8091	2.1758	2.1794	1.0995	1.1005	1.1007	5.3455
O5	1.3791	2.3963	3.0369	4.4394		2.2750	3.3030	2.6001	3.4062	2.7266	5.1181	5.0337	4.6024	0.9797
O6	1.2164	2.4473	3.4797	4.8153	2.2750		2.5746	3.1670	3.3936	3.8457	5.6152	4.9370	5.2646	2.2941
H7	2.1224	1.0977	2.1951	2.8252	3.3030	2.5746		1.7837	2.5343	3.0898	3.8325	2.6480	3.1908	3.9998
H8	2.1434	1.1014	2.1803	2.8091	2.6001	3.1670	1.7837		3.0827	2.5151	3.8159	3.1777	2.6317	3.5011
H9	2.7825	2.1765	1.1017	2.1758	3.4062	3.3936	2.5343	3.0827		1.7667	2.5163	2.5419	3.0984	4.0711
H10	2.7875	2.1749	1.0998	2.1794	2.7266	3.8457	3.0898	2.5151	1.7667		2.5228	3.1009	2.5442	3.5750
H11	4.7446	3.5287	2.1903	1.0995	5.1181	5.6152	3.8325	3.8159	2.5163	2.5228		1.7764	1.7769	5.9891
H12	4.2516	2.8383	2.1961	1.1005	5.0337	4.9370	2.6480	3.1777	2.5419	3.1009	1.7764		1.7776	5.8963
H13	4.2593	2.8410	2.1952	1.1007	4.6024	5.2646	3.1908	2.6317	3.0984	2.5442	1.7769	1.7776		5.5676
H14	1.8940	3.2239	3.8842	5.3455	0.9797	2.2941	3.9998	3.5011	4.0711	3.5750	5.9891	5.8963	5.5676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.819	C1	C2	H7	107.142
C1	C2	H8	108.544	C1	O5	H14	105.570
C2	C1	O5	111.309	C2	C1	O6	126.360
C2	C3	C4	112.391	C2	C3	H9	108.907
C2	C3	H10	108.894	C3	C2	H7	110.589
C3	C2	H8	109.219	C3	C4	H11	110.941
C3	C4	H12	111.342	C3	C4	H13	111.259
C4	C3	H9	109.673	C4	C3	H10	110.069
O5	C1	O6	122.324	H7	C2	H8	108.407
H9	C3	H10	106.738	H11	C4	H12	107.691
H11	C4	H13	107.720	H12	C4	H13	107.716

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

using model chemistry: BLYP/6-311G**

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	0.271
2	C	-0.198
3	C	-0.227
4	C	-0.283
5	O	-0.302
6	O	-0.298
7	H	0.127
8	H	0.125
9	H	0.114
10	H	0.121
11	H	0.108
12	H	0.104
13	H	0.102
14	H	0.237

	x	y	z	Total
	-1.095	1.222	0.238	1.658
CHELPG
AIM
ESP

	x	y	z
x	9.740	0.039	-0.351
y	0.039	7.771	0.013
z	-0.351	0.013	6.528

<r²>	213.102
(<r²>)^1/2	14.598

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

using model chemistry: BLYP/6-311G**

States and conformations

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