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	hartrees
Energy at 0K	-307.666936
Energy at 298.15K	-307.676242
HF Energy	-307.666936
Nuclear repulsion energy	235.565795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3506	33.95
2	A	3156	3034	47.04
3	A	3130	3009	42.37
4	A	3129	3007	48.53
5	A	3105	2984	0.74
6	A	3075	2956	23.62
7	A	3056	2937	15.33
8	A	3035	2918	33.63
9	A	1715	1648	288.41
10	A	1533	1474	15.86
11	A	1523	1464	9.67
12	A	1522	1463	5.84
13	A	1500	1442	8.16
14	A	1441	1385	8.97
15	A	1388	1334	6.22
16	A	1356	1303	52.23
17	A	1329	1277	5.00
18	A	1312	1261	9.62
19	A	1262	1213	1.36
20	A	1182	1136	87.16
21	A	1126	1082	14.68
22	A	1076	1035	83.64
23	A	1054	1013	84.66
24	A	924	888	3.90
25	A	903	868	4.96
26	A	856	823	25.11
27	A	770	741	7.21
28	A	700	673	58.91
29	A	607	583	117.68
30	A	556	534	53.09
31	A	420	404	3.94
32	A	330	317	1.67
33	A	236	227	0.05
34	A	188	180	0.09
35	A	95	91	0.27
36	A	43	41	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.184	-0.156	0.085
C2	-0.241	-0.376	0.537
C3	-1.277	0.217	-0.457
C4	-2.723	-0.037	0.014
O5	1.526	1.195	0.104
O6	1.994	-1.021	-0.282
H7	-0.392	-1.455	0.646
H8	-0.375	0.097	1.518
H9	-1.127	-0.233	-1.449
H10	-1.097	1.294	-0.560
H11	-3.445	0.381	-0.698
H12	-2.928	-1.112	0.108
H13	-2.908	0.428	0.992
H14	2.453	1.322	-0.203

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5109	2.5476	3.9095	1.3938	1.2405	2.1177	2.1327	2.7747	2.7788	4.7256	4.2214	4.2316	1.9691
C2	1.5109		1.5536	2.5591	2.4038	2.4657	1.0949	1.0979	2.1790	2.1738	3.5166	2.8185	2.8225	3.2692
C3	2.5476	1.5536		1.5419	3.0216	3.5017	2.1899	2.1749	1.0991	1.0970	2.1875	2.1931	2.1919	3.8987
C4	3.9095	2.5591	1.5419		4.4251	4.8275	2.8008	2.7916	2.1741	2.1784	1.0974	1.0984	1.0986	5.3559
O5	1.3938	2.4038	3.0216	4.4251		2.2976	3.3159	2.6113	3.3896	2.7077	5.1010	5.0159	4.5865	0.9847
O6	1.2405	2.4657	3.5017	4.8275	2.2976		2.5960	3.1784	3.4237	3.8717	5.6322	4.9377	5.2677	2.3887
H7	2.1177	1.0949	2.1899	2.8008	3.3159	2.5960		1.7810	2.5339	3.0837	3.8081	2.6149	3.1618	4.0650
H8	2.1327	1.0979	2.1749	2.7916	2.6113	3.1784	1.7810		3.0785	2.5045	3.7973	3.1571	2.6078	3.5298
H9	2.7747	2.1790	1.0991	2.1741	3.3896	3.4237	2.5339	3.0785		1.7671	2.5128	2.5376	3.0931	4.0970
H10	2.7788	2.1738	1.0970	2.1784	2.7077	3.8717	3.0837	2.5045	1.7671		2.5231	3.0963	2.5374	3.5681
H11	4.7256	3.5166	2.1875	1.0974	5.1010	5.6322	3.8081	3.7973	2.5128	2.5231		1.7743	1.7747	5.9932
H12	4.2214	2.8185	2.1931	1.0984	5.0159	4.9377	2.6149	3.1571	2.5376	3.0963	1.7743		1.7761	5.9138
H13	4.2316	2.8225	2.1919	1.0986	4.5865	5.2677	3.1618	2.6078	3.0931	2.5374	1.7747	1.7761		5.5646
H14	1.9691	3.2692	3.8987	5.3559	0.9847	2.3887	4.0650	3.5298	4.0970	3.5681	5.9932	5.9138	5.5646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.466	C1	C2	H7	107.654
C1	C2	H8	108.636	C1	O5	H14	110.583
C2	C1	O5	111.636	C2	C1	O6	127.046
C2	C3	C4	111.529	C2	C3	H9	109.258
C2	C3	H10	108.982	C3	C2	H7	110.356
C3	C2	H8	109.014	C3	C4	H11	110.833
C3	C4	H12	111.219	C3	C4	H13	111.113
C4	C3	H9	109.675	C4	C3	H10	110.141
O5	C1	O6	121.314	H7	C2	H8	108.628
H9	C3	H10	107.148	H11	C4	H12	107.805
H11	C4	H13	107.834	H12	C4	H13	107.887

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

using model chemistry: B3LYP/LANL2DZ

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	0.220
2	C	-0.369
3	C	-0.318
4	C	-0.632
5	O	-0.455
6	O	-0.264
7	H	0.212
8	H	0.209
9	H	0.193
10	H	0.213
11	H	0.208
12	H	0.198
13	H	0.197
14	H	0.387

	x	y	z	Total
	-1.427	1.347	0.321	1.989
CHELPG
AIM
ESP

	x	y	z
x	8.493	-0.174	-0.354
y	-0.174	7.041	0.125
z	-0.354	0.125	5.632

<r²>	213.063
(<r²>)^1/2	14.597

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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