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	hartrees
Energy at 0K	-307.504079
Energy at 298.15K	-307.513514
HF Energy	-307.178760
Nuclear repulsion energy	238.840864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3787	62.22
2	A	3141	3141	33.00
3	A	3126	3126	32.90
4	A	3121	3121	30.05
5	A	3098	3098	0.09
6	A	3072	3072	23.00
7	A	3056	3056	11.29
8	A	3049	3049	24.02
9	A	1825	1825	294.40
10	A	1525	1525	7.48
11	A	1516	1516	8.40
12	A	1512	1512	1.24
13	A	1493	1493	6.63
14	A	1430	1430	3.41
15	A	1400	1400	16.72
16	A	1382	1382	42.03
17	A	1339	1339	3.18
18	A	1305	1305	1.06
19	A	1273	1273	17.95
20	A	1217	1217	141.52
21	A	1127	1127	5.65
22	A	1090	1090	95.21
23	A	1060	1060	8.20
24	A	929	929	1.28
25	A	903	903	2.02
26	A	879	879	11.34
27	A	765	765	8.88
28	A	732	732	39.68
29	A	625	625	73.63
30	A	579	579	50.21
31	A	433	433	2.46
32	A	333	333	1.09
33	A	248	248	0.03
34	A	189	189	0.02
35	A	97	97	0.22
36	A	39	39	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.147	0.081
C2	-0.234	-0.377	0.532
C3	-1.262	0.223	-0.441
C4	-2.699	-0.039	0.008
O5	1.508	1.172	0.108
O6	1.963	-0.994	-0.285
H7	-0.374	-1.455	0.623
H8	-0.362	0.076	1.520
H9	-1.101	-0.205	-1.436
H10	-1.084	1.298	-0.526
H11	-3.415	0.389	-0.696
H12	-2.899	-1.112	0.078
H13	-2.889	0.402	0.990
H14	2.418	1.229	-0.215

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5076	2.5291	3.8861	1.3582	1.2067	2.1067	2.1250	2.7443	2.7579	4.6957	4.1966	4.2101	1.8705
C2	1.5076		1.5375	2.5419	2.3700	2.4240	1.0904	1.0940	2.1575	2.1562	3.4943	2.8009	2.8038	3.1895
C3	2.5291	1.5375		1.5285	2.9784	3.4500	2.1766	2.1627	1.0945	1.0925	2.1744	2.1757	2.1746	3.8210
C4	3.8861	2.5419	1.5285		4.3785	4.7671	2.7901	2.7852	2.1596	2.1634	1.0921	1.0931	1.0933	5.2760
O5	1.3582	2.3700	2.9784	4.3785		2.2483	3.2727	2.5871	3.3296	2.6712	5.0485	4.9635	4.5498	0.9673
O6	1.2067	2.4240	3.4500	4.7671	2.2483		2.5492	3.1316	3.3668	3.8205	5.5676	4.8765	5.2067	2.2703
H7	2.1067	1.0904	2.1766	2.7901	3.2727	2.5492		1.7739	2.5161	3.0666	3.7929	2.6055	3.1470	3.9625
H8	2.1250	1.0940	2.1627	2.7852	2.5871	3.1316	1.7739		3.0595	2.4902	3.7850	3.1501	2.6019	3.4738
H9	2.7443	2.1575	1.0945	2.1596	3.3296	3.3668	2.5161	3.0595		1.7570	2.5003	2.5191	3.0738	3.9914
H10	2.7579	2.1562	1.0925	2.1634	2.6712	3.8205	3.0666	2.4902	1.7570		2.5069	3.0766	2.5216	3.5165
H11	4.6957	3.4943	2.1744	1.0921	5.0485	5.5676	3.7929	3.7850	2.5003	2.5069		1.7662	1.7666	5.9121
H12	4.1966	2.8009	2.1757	1.0931	4.9635	4.8765	2.6055	3.1501	2.5191	3.0766	1.7662		1.7670	5.8166
H13	4.2101	2.8038	2.1746	1.0933	4.5498	5.2067	3.1470	2.6019	3.0738	2.5216	1.7666	1.7670		5.5041
H14	1.8705	3.1895	3.8210	5.2760	0.9673	2.2703	3.9625	3.4738	3.9914	3.5165	5.9121	5.8166	5.5041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.306	C1	C2	H7	107.272
C1	C2	H8	108.488	C1	O5	H14	105.872
C2	C1	O5	111.475	C2	C1	O6	126.161
C2	C3	C4	112.001	C2	C3	H9	108.943
C2	C3	H10	108.966	C3	C2	H7	110.689
C3	C2	H8	109.383	C3	C4	H11	111.048
C3	C4	H12	111.089	C3	C4	H13	110.991
C4	C3	H9	109.727	C4	C3	H10	110.154
O5	C1	O6	122.356	H7	C2	H8	108.602
H9	C3	H10	106.908	H11	C4	H12	107.854
H11	C4	H13	107.875	H12	C4	H13	107.836

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

using model chemistry: B2PLYP/6-311G**

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	0.320
2	C	-0.218
3	C	-0.241
4	C	-0.288
5	O	-0.329
6	O	-0.328
7	H	0.136
8	H	0.133
9	H	0.117
10	H	0.126
11	H	0.112
12	H	0.107
13	H	0.105
14	H	0.248

	x	y	z	Total
	-1.093	1.245	0.263	1.678
CHELPG
AIM
ESP

	x	y	z
x	8.971	-0.067	-0.324
y	-0.067	7.387	0.048
z	-0.324	0.048	6.244

<r²>	208.659
(<r²>)^1/2	14.445

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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