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	hartrees
Energy at 0K	-307.473304
Energy at 298.15K	-307.482737
HF Energy	-307.473304
Nuclear repulsion energy	239.679576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3645	68.23
2	A	3144	3017	22.02
3	A	3130	3003	27.01
4	A	3124	2997	26.49
5	A	3097	2972	0.17
6	A	3072	2948	18.85
7	A	3057	2933	10.01
8	A	3048	2925	21.06
9	A	1851	1777	356.96
10	A	1507	1446	11.04
11	A	1497	1436	10.40
12	A	1493	1433	1.71
13	A	1474	1415	9.14
14	A	1416	1359	6.01
15	A	1393	1337	45.25
16	A	1381	1325	39.68
17	A	1330	1277	2.44
18	A	1296	1244	1.93
19	A	1262	1211	23.76
20	A	1213	1164	139.47
21	A	1124	1078	7.54
22	A	1088	1044	77.74
23	A	1068	1025	9.33
24	A	935	897	1.92
25	A	899	863	1.85
26	A	882	847	9.10
27	A	760	729	17.27
28	A	735	706	29.52
29	A	628	602	76.82
30	A	584	560	53.95
31	A	437	419	3.31
32	A	333	320	1.03
33	A	248	238	0.02
34	A	187	179	0.04
35	A	99	95	0.25
36	A	35	34	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	-0.144	0.081
C2	-0.236	-0.360	0.534
C3	-1.260	0.217	-0.445
C4	-2.687	-0.035	0.011
O5	1.521	1.161	0.102
O6	1.942	-1.000	-0.280
H7	-0.377	-1.436	0.649
H8	-0.363	0.111	1.514
H9	-1.102	-0.230	-1.432
H10	-1.085	1.291	-0.555
H11	-3.406	0.378	-0.700
H12	-2.891	-1.106	0.104
H13	-2.878	0.425	0.984
H14	2.431	1.214	-0.220

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5007	2.5202	3.8677	1.3491	1.2023	2.1000	2.1202	2.7382	2.7541	4.6799	4.1813	4.1947	1.8722
C2	1.5007		1.5297	2.5273	2.3633	2.4111	1.0908	1.0947	2.1524	2.1522	3.4811	2.7907	2.7930	3.1875
C3	2.5202	1.5297		1.5197	2.9866	3.4287	2.1697	2.1571	1.0949	1.0933	2.1677	2.1708	2.1694	3.8297
C4	3.8677	2.5273	1.5197		4.3754	4.7371	2.7756	2.7713	2.1526	2.1556	1.0923	1.0935	1.0937	5.2736
O5	1.3491	2.3633	2.9866	4.3754		2.2344	3.2622	2.5780	3.3414	2.6900	5.0526	4.9595	4.5463	0.9672
O6	1.2023	2.4111	3.4287	4.7371	2.2344		2.5354	3.1249	3.3441	3.8055	5.5385	4.8486	5.1826	2.2687
H7	2.1000	1.0908	2.1697	2.7756	3.2622	2.5354		1.7721	2.5119	3.0632	3.7795	2.5929	3.1356	3.9577
H8	2.1202	1.0947	2.1571	2.7713	2.5780	3.1249	1.7721		3.0564	2.4887	3.7723	3.1390	2.5891	3.4690
H9	2.7382	2.1524	1.0949	2.1526	3.3414	3.3441	2.5119	3.0564		1.7554	2.4934	2.5157	3.0698	4.0046
H10	2.7541	2.1522	1.0933	2.1556	2.6900	3.8055	3.0632	2.4887	1.7554		2.4986	3.0724	2.5169	3.5325
H11	4.6799	3.4811	2.1677	1.0923	5.0526	5.5385	3.7795	3.7723	2.4934	2.4986		1.7649	1.7653	5.9164
H12	4.1813	2.7907	2.1708	1.0935	4.9595	4.8486	2.5929	3.1390	2.5157	3.0724	1.7649		1.7659	5.8146
H13	4.1947	2.7930	2.1694	1.0937	4.5463	5.1826	3.1356	2.5891	3.0698	2.5169	1.7653	1.7659		5.5010
H14	1.8722	3.1875	3.8297	5.2736	0.9672	2.2687	3.9577	3.4690	4.0046	3.5325	5.9164	5.8146	5.5010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.531	C1	C2	H7	107.195
C1	C2	H8	108.538	C1	O5	H14	106.691
C2	C1	O5	111.942	C2	C1	O6	125.891
C2	C3	C4	111.946	C2	C3	H9	109.065
C2	C3	H10	109.137	C3	C2	H7	110.658
C3	C2	H8	109.441	C3	C4	H11	111.115
C3	C4	H12	111.295	C3	C4	H13	111.173
C4	C3	H9	109.761	C4	C3	H10	110.096
O5	C1	O6	122.161	H7	C2	H8	108.358
H9	C3	H10	106.688	H11	C4	H12	107.691
H11	C4	H13	107.713	H12	C4	H13	107.679

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

using model chemistry: PBE1PBE/TZVP

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	0.174
2	C	-0.211
3	C	-0.236
4	C	-0.353
5	O	-0.267
6	O	-0.296
7	H	0.141
8	H	0.131
9	H	0.121
10	H	0.139
11	H	0.134
12	H	0.117
13	H	0.115
14	H	0.290

	x	y	z	Total
	-1.281	1.375	0.308	1.904
CHELPG
AIM
ESP

	x	y	z
x	9.391	-0.163	-0.312
y	-0.163	7.788	0.094
z	-0.312	0.094	6.662

<r²>	207.371
(<r²>)^1/2	14.400

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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