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	hartrees
Energy at 0K	-307.378419
Energy at 298.15K	-307.387853
HF Energy	-307.089151
Nuclear repulsion energy	238.418498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3700	3512	54.48
2	A	3167	3006	36.92
3	A	3157	2997	30.23
4	A	3152	2992	23.00
5	A	3127	2968	0.54
6	A	3097	2939	22.74
7	A	3083	2926	9.70
8	A	3078	2922	21.45
9	A	1843	1750	272.09
10	A	1559	1480	4.81
11	A	1550	1471	7.09
12	A	1545	1467	1.05
13	A	1525	1447	5.18
14	A	1463	1388	2.04
15	A	1422	1350	18.44
16	A	1401	1330	47.22
17	A	1355	1286	2.69
18	A	1324	1257	1.87
19	A	1290	1225	10.71
20	A	1232	1169	141.97
21	A	1140	1082	6.30
22	A	1106	1049	93.64
23	A	1070	1016	6.03
24	A	938	890	0.91
25	A	910	864	2.62
26	A	886	841	9.15
27	A	770	731	9.56
28	A	737	700	53.83
29	A	635	603	75.02
30	A	581	552	45.03
31	A	432	410	3.05
32	A	335	318	1.24
33	A	254	241	0.05
34	A	190	181	0.04
35	A	98	93	0.23
36	A	41	39	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.184	-0.146	0.082
C2	-0.236	-0.379	0.532
C3	-1.263	0.223	-0.442
C4	-2.700	-0.040	0.008
O5	1.506	1.176	0.108
O6	1.970	-0.996	-0.285
H7	-0.375	-1.458	0.623
H8	-0.366	0.072	1.521
H9	-1.104	-0.204	-1.439
H10	-1.086	1.299	-0.528
H11	-3.417	0.391	-0.695
H12	-2.902	-1.114	0.076
H13	-2.890	0.399	0.992
H14	2.425	1.230	-0.216

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5081	2.5302	3.8862	1.3608	1.2141	2.1086	2.1270	2.7482	2.7596	4.6972	4.1993	4.2102	1.8764
C2	1.5081		1.5379	2.5411	2.3730	2.4321	1.0919	1.0953	2.1600	2.1583	3.4949	2.8024	2.8034	3.1980
C3	2.5302	1.5379		1.5282	2.9802	3.4589	2.1790	2.1643	1.0957	1.0938	2.1749	2.1772	2.1762	3.8297
C4	3.8862	2.5411	1.5282		4.3793	4.7755	2.7910	2.7834	2.1603	2.1641	1.0934	1.0943	1.0945	5.2843
O5	1.3608	2.3730	2.9802	4.3793		2.2553	3.2773	2.5926	3.3334	2.6722	5.0494	4.9673	4.5510	0.9758
O6	1.2141	2.4321	3.4589	4.7755	2.2553		2.5571	3.1403	3.3774	3.8296	5.5777	4.8867	5.2150	2.2728
H7	2.1086	1.0919	2.1790	2.7910	3.2773	2.5571		1.7737	2.5207	3.0706	3.7958	2.6080	3.1473	3.9710
H8	2.1270	1.0953	2.1643	2.7834	2.5926	3.1403	1.7737		3.0632	2.4945	3.7844	3.1502	2.5991	3.4858
H9	2.7482	2.1600	1.0957	2.1603	3.3334	3.3774	2.5207	3.0632		1.7579	2.5014	2.5208	3.0764	4.0005
H10	2.7596	2.1583	1.0938	2.1641	2.6722	3.8296	3.0706	2.4945	1.7579		2.5065	3.0791	2.5246	3.5256
H11	4.6972	3.4949	2.1749	1.0934	5.0494	5.5777	3.7958	3.7844	2.5014	2.5065		1.7679	1.7681	5.9208
H12	4.1993	2.8024	2.1772	1.0943	4.9673	4.8867	2.6080	3.1502	2.5208	3.0791	1.7679		1.7683	5.8268
H13	4.2102	2.8034	2.1762	1.0945	4.5510	5.2150	3.1473	2.5991	3.0764	2.5246	1.7681	1.7683		5.5134
H14	1.8764	3.1980	3.8297	5.2843	0.9758	2.2728	3.9710	3.4858	4.0005	3.5256	5.9208	5.8268	5.5134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.336	C1	C2	H7	107.305
C1	C2	H8	108.535	C1	O5	H14	105.662
C2	C1	O5	111.515	C2	C1	O6	126.282
C2	C3	C4	111.944	C2	C3	H9	109.045
C2	C3	H10	109.026	C3	C2	H7	110.770
C3	C2	H8	109.403	C3	C4	H11	111.026
C3	C4	H12	111.157	C3	C4	H13	111.066
C4	C3	H9	109.730	C4	C3	H10	110.143
O5	C1	O6	122.194	H7	C2	H8	108.379
H9	C3	H10	106.810	H11	C4	H12	107.825
H11	C4	H13	107.830	H12	C4	H13	107.782

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

using model chemistry: B2PLYP/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	0.560
2	C	-0.344
3	C	-0.283
4	C	-0.459
5	O	-0.582
6	O	-0.453
7	H	0.179
8	H	0.175
9	H	0.157
10	H	0.168
11	H	0.158
12	H	0.154
13	H	0.152
14	H	0.420

	x	y	z	Total
	-1.098	1.256	0.267	1.689
CHELPG
AIM
ESP

	x	y	z
x	8.292	-0.096	-0.330
y	-0.096	6.955	0.117
z	-0.330	0.117	5.714

<r²>	208.770
(<r²>)^1/2	14.449

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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