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	hartrees
Energy at 0K	-307.613732
Energy at 298.15K	-307.623137
HF Energy	-307.613732
Nuclear repulsion energy	236.527663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3471	25.26
2	A	3137	3017	38.18
3	A	3121	3003	35.46
4	A	3116	2997	29.03
5	A	3092	2975	0.38
6	A	3060	2944	25.69
7	A	3047	2931	6.67
8	A	3040	2925	27.70
9	A	1752	1686	251.71
10	A	1556	1497	8.04
11	A	1545	1486	8.11
12	A	1543	1484	2.69
13	A	1522	1464	4.55
14	A	1463	1407	3.00
15	A	1406	1352	4.56
16	A	1379	1326	53.14
17	A	1350	1299	2.92
18	A	1334	1284	6.66
19	A	1285	1236	0.80
20	A	1198	1152	88.98
21	A	1138	1095	10.10
22	A	1088	1047	145.10
23	A	1054	1014	21.40
24	A	931	896	1.72
25	A	915	880	4.82
26	A	867	834	18.37
27	A	778	749	5.45
28	A	708	681	72.39
29	A	622	599	101.59
30	A	569	548	48.74
31	A	431	415	3.93
32	A	338	325	1.65
33	A	241	232	0.05
34	A	194	186	0.08
35	A	95	91	0.20
36	A	43	42	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.187	-0.155	0.073
C2	-0.233	-0.434	0.484
C3	-1.278	0.259	-0.425
C4	-2.715	-0.055	0.015
O5	1.479	1.197	0.127
O6	2.027	-0.985	-0.282
H7	-0.369	-1.519	0.471
H8	-0.369	-0.084	1.515
H9	-1.128	-0.069	-1.462
H10	-1.102	1.340	-0.405
H11	-3.442	0.440	-0.638
H12	-2.915	-1.133	-0.017
H13	-2.899	0.289	1.041
H14	2.408	1.352	-0.153

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5037	2.5478	3.9035	1.3851	1.2337	2.1067	2.1227	2.7780	2.7757	4.7205	4.2176	4.2218	1.9531
C2	1.5037		1.5477	2.5542	2.3915	2.4495	1.0936	1.0981	2.1718	2.1663	3.5098	2.8167	2.8176	3.2508
C3	2.5478	1.5477		1.5358	2.9641	3.5344	2.1879	2.1693	1.0982	1.0958	2.1824	2.1874	2.1856	3.8536
C4	3.9035	2.5542	1.5358		4.3789	4.8422	2.8023	2.7847	2.1687	2.1738	1.0956	1.0969	1.0971	5.3153
O5	1.3851	2.3915	2.9641	4.3789		2.2874	3.3035	2.6429	3.3053	2.6398	5.0377	4.9762	4.5637	0.9822
O6	1.2337	2.4495	3.5344	4.8422	2.2874		2.5684	3.1285	3.4906	3.9012	5.6633	4.9519	5.2575	2.3715
H7	2.1067	1.0936	2.1879	2.8023	3.3035	2.5684		1.7748	2.5320	3.0789	3.8089	2.6207	3.1606	4.0427
H8	2.1227	1.0981	2.1693	2.7847	2.6429	3.1285	1.7748		3.0722	2.5008	3.7887	3.1515	2.6004	3.5436
H9	2.7780	2.1718	1.0982	2.1687	3.3053	3.4906	2.5320	3.0722		1.7620	2.5089	2.5326	3.0870	4.0286
H10	2.7757	2.1663	1.0958	2.1738	2.6398	3.9012	3.0789	2.5008	1.7620		2.5177	3.0911	2.5347	3.5190
H11	4.7205	3.5098	2.1824	1.0956	5.0377	5.6633	3.8089	3.7887	2.5089	2.5177		1.7713	1.7714	5.9401
H12	4.2176	2.8167	2.1874	1.0969	4.9762	4.9519	2.6207	3.1515	2.5326	3.0911	1.7713		1.7725	5.8759
H13	4.2218	2.8176	2.1856	1.0971	4.5637	5.2575	3.1606	2.6004	3.0870	2.5347	1.7714	1.7725		5.5422
H14	1.9531	3.2508	3.8536	5.3153	0.9822	2.3715	4.0427	3.5436	4.0286	3.5190	5.9401	5.8759	5.5422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.212	C1	C2	H7	107.357
C1	C2	H8	108.338	C1	O5	H14	110.013
C2	C1	O5	111.692	C2	C1	O6	126.690
C2	C3	C4	111.854	C2	C3	H9	109.151
C2	C3	H10	108.860	C3	C2	H7	110.677
C3	C2	H8	108.964	C3	C4	H11	110.955
C3	C4	H12	111.278	C3	C4	H13	111.124
C4	C3	H9	109.724	C4	C3	H10	110.264
O5	C1	O6	121.618	H7	C2	H8	108.147
H9	C3	H10	106.850	H11	C4	H12	107.777
H11	C4	H13	107.773	H12	C4	H13	107.774

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.468
2	C	-0.278
3	C	-0.246
4	C	-0.407
5	O	-0.556
6	O	-0.410
7	H	0.164
8	H	0.167
9	H	0.140
10	H	0.160
11	H	0.140
12	H	0.137
13	H	0.137
14	H	0.383

	x	y	z	Total
	-1.266	1.278	0.311	1.826
CHELPG
AIM
ESP

	x	y	z
x	8.371	-0.127	-0.371
y	-0.127	7.036	0.153
z	-0.371	0.153	5.539

<r²>	211.797
(<r²>)^1/2	14.553

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

using model chemistry: B3LYP/6-31G

States and conformations

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