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	hartrees
Energy at 0K	-307.586458
Energy at 298.15K	-307.595872
HF Energy	-307.211014
Nuclear repulsion energy	239.181523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3758	3606	64.83
2	A	3140	3013	25.47
3	A	3125	2998	30.46
4	A	3119	2993	27.08
5	A	3091	2966	0.83
6	A	3080	2955	17.43
7	A	3058	2934	13.61
8	A	3050	2926	21.63
9	A	1812	1739	289.95
10	A	1523	1462	7.55
11	A	1514	1452	7.81
12	A	1510	1449	1.19
13	A	1494	1434	5.87
14	A	1426	1368	1.97
15	A	1395	1338	33.50
16	A	1377	1321	35.12
17	A	1336	1282	3.76
18	A	1304	1251	1.06
19	A	1270	1218	11.38
20	A	1208	1159	135.88
21	A	1123	1077	6.72
22	A	1083	1039	110.72
23	A	1056	1014	4.17
24	A	925	887	1.57
25	A	901	865	2.18
26	A	882	846	10.54
27	A	763	732	5.66
28	A	746	716	32.24
29	A	624	599	71.57
30	A	585	561	50.04
31	A	432	414	2.77
32	A	331	317	1.01
33	A	246	236	0.02
34	A	185	178	0.07
35	A	94	90	0.35
36	A	31	30	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.134	0.106
C2	-0.240	-0.191	0.624
C3	-1.253	0.089	-0.495
C4	-2.691	0.010	0.007
O5	1.619	1.143	0.010
O6	1.840	-1.080	-0.228
H7	-0.400	-1.186	1.033
H8	-0.362	0.542	1.420
H9	-1.101	-0.633	-1.298
H10	-1.058	1.076	-0.914
H11	-3.398	0.208	-0.796
H12	-2.911	-0.978	0.411
H13	-2.870	0.739	0.797
H14	2.509	1.089	-0.366

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5030	2.5067	3.8644	1.3577	1.2066	2.1049	2.1286	2.7160	2.7329	4.6685	4.1785	4.1908	1.8740
C2	1.5030		1.5355	2.5349	2.3696	2.4173	1.0876	1.0895	2.1520	2.1542	3.4855	2.7928	2.7954	3.1901
C3	2.5067	1.5355		1.5245	3.1014	3.3182	2.1655	2.1603	1.0908	1.0902	2.1687	2.1696	2.1696	3.8953
C4	3.8644	2.5349	1.5245		4.4563	4.6662	2.7802	2.7749	2.1555	2.1565	1.0888	1.0899	1.0900	5.3236
O5	1.3577	2.3696	3.1014	4.4563		2.2471	3.2483	2.5049	3.5022	2.8329	5.1668	5.0186	4.5757	0.9678
O6	1.2066	2.4173	3.3182	4.6662	2.2471		2.5729	3.1935	3.1618	3.6773	5.4242	4.7953	5.1528	2.2737
H7	2.1049	1.0876	2.1655	2.7802	3.2483	2.5729		1.7721	2.4964	3.0565	3.7785	2.5955	3.1411	3.9493
H8	2.1286	1.0895	2.1603	2.7749	2.5049	3.1935	1.7721		3.0522	2.4928	3.7735	3.1352	2.5917	3.4253
H9	2.7160	2.1520	1.0908	2.1555	3.5022	3.1618	2.4964	3.0522		1.7528	2.4971	2.5134	3.0670	4.1067
H10	2.7329	2.1542	1.0902	2.1565	2.8329	3.6773	3.0565	2.4928	1.7528		2.4986	3.0675	2.5147	3.6091
H11	4.6685	3.4855	2.1687	1.0888	5.1668	5.4242	3.7785	3.7735	2.4971	2.4986		1.7608	1.7609	5.9878
H12	4.1785	2.7928	2.1696	1.0899	5.0186	4.7953	2.5955	3.1352	2.5134	3.0675	1.7608		1.7614	5.8529
H13	4.1908	2.7954	2.1696	1.0900	4.5757	5.1528	3.1411	2.5917	3.0670	2.5147	1.7609	1.7614		5.5148
H14	1.8740	3.1901	3.8953	5.3236	0.9678	2.2737	3.9493	3.4253	4.1067	3.6091	5.9878	5.8529	5.5148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.163	C1	C2	H7	107.603
C1	C2	H8	109.341	C1	O5	H14	106.175
C2	C1	O5	111.757	C2	C1	O6	125.923
C2	C3	C4	111.870	C2	C3	H9	108.873
C2	C3	H10	109.076	C3	C2	H7	110.115
C3	C2	H8	109.598	C3	C4	H11	111.074
C3	C4	H12	111.078	C3	C4	H13	111.070
C4	C3	H9	109.903	C4	C3	H10	110.021
O5	C1	O6	122.292	H7	C2	H8	108.972
H9	C3	H10	106.965	H11	C4	H12	107.836
H11	C4	H13	107.834	H12	C4	H13	107.797

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.263
2	C	-0.181
3	C	-0.190
4	C	-0.333
5	O	-0.270
6	O	-0.302
7	H	0.122
8	H	0.115
9	H	0.116
10	H	0.114
11	H	0.116
12	H	0.106
13	H	0.104
14	H	0.222

	x	y	z	Total
	-1.120	1.351	0.181	1.765
CHELPG
AIM
ESP

	x	y	z
x	9.572	-0.055	-0.313
y	-0.055	7.773	0.025
z	-0.313	0.025	6.783

<r²>	207.687
(<r²>)^1/2	14.411

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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