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	hartrees
Energy at 0K	-307.624321
Energy at 298.15K	-307.633713
HF Energy	-307.624321
Nuclear repulsion energy	239.067361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3782	3636	54.71
2	A	3136	3015	28.95
3	A	3126	3005	26.07
4	A	3120	2999	21.58
5	A	3091	2972	0.58
6	A	3061	2943	22.28
7	A	3047	2930	8.17
8	A	3041	2924	21.53
9	A	1857	1786	293.34
10	A	1502	1444	5.35
11	A	1493	1436	7.16
12	A	1488	1431	1.15
13	A	1467	1410	6.55
14	A	1408	1354	2.26
15	A	1387	1333	64.21
16	A	1373	1320	8.23
17	A	1322	1271	1.18
18	A	1286	1236	1.35
19	A	1256	1207	21.91
20	A	1207	1161	132.98
21	A	1115	1072	7.22
22	A	1079	1037	67.27
23	A	1059	1018	10.22
24	A	927	891	1.15
25	A	892	858	2.18
26	A	876	842	7.01
27	A	756	727	20.21
28	A	732	704	29.08
29	A	628	604	67.83
30	A	579	557	44.28
31	A	427	410	3.11
32	A	330	317	0.84
33	A	248	239	0.04
34	A	185	178	0.03
35	A	99	95	0.25
36	A	40	38	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	-0.145	0.078
C2	-0.233	-0.380	0.526
C3	-1.264	0.218	-0.443
C4	-2.697	-0.037	0.012
O5	1.505	1.169	0.109
O6	1.966	-0.988	-0.282
H7	-0.370	-1.460	0.621
H8	-0.363	0.071	1.517
H9	-1.109	-0.212	-1.440
H10	-1.083	1.294	-0.536
H11	-3.416	0.392	-0.694
H12	-2.906	-1.109	0.089
H13	-2.887	0.409	0.994
H14	2.417	1.225	-0.209

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5071	2.5305	3.8855	1.3522	1.2037	2.1082	2.1261	2.7522	2.7559	4.6968	4.2043	4.2119	1.8637
C2	1.5071		1.5354	2.5404	2.3656	2.4207	1.0926	1.0965	2.1588	2.1567	3.4945	2.8047	2.8081	3.1846
C3	2.5305	1.5354		1.5253	2.9796	3.4510	2.1780	2.1619	1.0968	1.0951	2.1736	2.1774	2.1765	3.8235
C4	3.8855	2.5404	1.5253		4.3734	4.7683	2.7953	2.7796	2.1588	2.1624	1.0942	1.0954	1.0956	5.2727
O5	1.3522	2.3656	2.9796	4.3734		2.2401	3.2692	2.5846	3.3381	2.6708	5.0465	4.9651	4.5449	0.9675
O6	1.2037	2.4207	3.4510	4.7683	2.2401		2.5479	3.1281	3.3758	3.8168	5.5709	4.8874	5.2091	2.2597
H7	2.1082	1.0926	2.1780	2.7953	3.2692	2.5479		1.7743	2.5194	3.0706	3.7993	2.6150	3.1579	3.9576
H8	2.1261	1.0965	2.1619	2.7796	2.5846	3.1281	1.7743		3.0628	2.4958	3.7827	3.1462	2.5998	3.4704
H9	2.7522	2.1588	1.0968	2.1588	3.3381	3.3758	2.5194	3.0628		1.7568	2.4986	2.5242	3.0778	4.0020
H10	2.7559	2.1567	1.0951	2.1624	2.6708	3.8168	3.0706	2.4958	1.7568		2.5058	3.0803	2.5254	3.5165
H11	4.6968	3.4945	2.1736	1.0942	5.0465	5.5709	3.7993	3.7827	2.4986	2.5058		1.7681	1.7686	5.9122
H12	4.2043	2.8047	2.1774	1.0954	4.9651	4.8874	2.6150	3.1462	2.5242	3.0803	1.7681		1.7681	5.8203
H13	4.2119	2.8081	2.1765	1.0956	4.5449	5.2091	3.1579	2.5998	3.0778	2.5254	1.7686	1.7681		5.5002
H14	1.8637	3.1846	3.8235	5.2727	0.9675	2.2597	3.9576	3.4704	4.0020	3.5165	5.9122	5.8203	5.5002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.546	C1	C2	H7	107.298
C1	C2	H8	108.456	C1	O5	H14	105.722
C2	C1	O5	111.531	C2	C1	O6	126.141
C2	C3	C4	112.198	C2	C3	H9	109.054
C2	C3	H10	108.994	C3	C2	H7	110.814
C3	C2	H8	109.319	C3	C4	H11	111.083
C3	C4	H12	111.311	C3	C4	H13	111.231
C4	C3	H9	109.753	C4	C3	H10	110.135
O5	C1	O6	122.325	H7	C2	H8	108.284
H9	C3	H10	106.539	H11	C4	H12	107.706
H11	C4	H13	107.730	H12	C4	H13	107.602

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.427
2	C	-0.330
3	C	-0.234
4	C	-0.446
5	O	-0.393
6	O	-0.360
7	H	0.155
8	H	0.152
9	H	0.139
10	H	0.146
11	H	0.143
12	H	0.143
13	H	0.141
14	H	0.315

	x	y	z	Total
	-1.141	1.315	0.287	1.764
CHELPG
AIM
ESP

	x	y	z
x	8.922	-0.029	-0.281
y	-0.029	7.207	0.051
z	-0.281	0.051	6.158

<r²>	207.811
(<r²>)^1/2	14.416

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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