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	hartrees
Energy at 0K	-307.408400
Energy at 298.15K	-307.417789
HF Energy	-307.408400
Nuclear repulsion energy	239.069588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3795	3650	67.58
2	A	3155	3034	21.11
3	A	3140	3020	27.49
4	A	3133	3013	27.29
5	A	3106	2986	0.47
6	A	3084	2965	17.26
7	A	3064	2947	11.02
8	A	3050	2933	24.82
9	A	1840	1769	348.55
10	A	1482	1425	9.93
11	A	1470	1414	9.90
12	A	1467	1411	1.26
13	A	1457	1401	13.58
14	A	1394	1341	28.14
15	A	1387	1334	48.80
16	A	1362	1309	10.68
17	A	1313	1262	0.94
18	A	1274	1225	0.69
19	A	1253	1205	53.53
20	A	1208	1162	123.52
21	A	1115	1072	9.43
22	A	1081	1040	31.72
23	A	1074	1033	38.46
24	A	935	899	3.34
25	A	894	860	0.91
26	A	876	842	7.21
27	A	755	726	29.91
28	A	743	714	8.10
29	A	629	605	74.59
30	A	587	564	48.96
31	A	429	412	3.34
32	A	331	318	1.03
33	A	244	235	0.02
34	A	185	177	0.10
35	A	92	89	0.41
36	A	28	27	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.133	0.103
C2	-0.240	-0.208	0.617
C3	-1.255	0.106	-0.490
C4	-2.689	0.003	0.007
O5	1.613	1.142	0.020
O6	1.850	-1.073	-0.235
H7	-0.398	-1.223	0.999
H8	-0.361	0.508	1.441
H9	-1.098	-0.592	-1.325
H10	-1.063	1.116	-0.879
H11	-3.402	0.228	-0.798
H12	-2.911	-1.007	0.378
H13	-2.878	0.710	0.828
H14	2.505	1.095	-0.352

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5012	2.5064	3.8617	1.3530	1.2086	2.1077	2.1312	2.7181	2.7395	4.6723	4.1808	4.1963	1.8718
C2	1.5012		1.5334	2.5327	2.3685	2.4169	1.0965	1.0989	2.1572	2.1597	3.4907	2.7978	2.8005	3.1896
C3	2.5064	1.5334		1.5217	3.0913	3.3303	2.1720	2.1657	1.0999	1.0992	2.1723	2.1758	2.1760	3.8906
C4	3.8617	2.5327	1.5217		4.4503	4.6712	2.7822	2.7810	2.1594	2.1606	1.0980	1.0993	1.0994	5.3204
O5	1.3530	2.3685	3.0913	4.4503		2.2418	3.2546	2.5132	3.4878	2.8228	5.1623	5.0208	4.5827	0.9684
O6	1.2086	2.4169	3.3303	4.6712	2.2418		2.5685	3.1934	3.1789	3.6994	5.4390	4.8000	5.1629	2.2678
H7	2.1077	1.0965	2.1720	2.7822	3.2546	2.5685		1.7873	2.5081	3.0724	3.7893	2.5975	3.1492	3.9531
H8	2.1312	1.0989	2.1657	2.7810	2.5132	3.1934	1.7873		3.0672	2.4991	3.7866	3.1509	2.5982	3.4317
H9	2.7181	2.1572	1.0999	2.1594	3.4878	3.1789	2.5081	3.0672		1.7657	2.5017	2.5219	3.0822	4.0960
H10	2.7395	2.1597	1.0992	2.1606	2.8228	3.6994	3.0724	2.4991	1.7657		2.5030	3.0826	2.5240	3.6070
H11	4.6723	3.4907	2.1723	1.0980	5.1623	5.4390	3.7893	3.7866	2.5017	2.5030		1.7749	1.7749	5.9870
H12	4.1808	2.7978	2.1758	1.0993	5.0208	4.8000	2.5975	3.1509	2.5219	3.0826	1.7749		1.7760	5.8555
H13	4.1963	2.8005	2.1760	1.0994	4.5827	5.1629	3.1492	2.5982	3.0822	2.5240	1.7749	1.7760		5.5242
H14	1.8718	3.1896	3.8906	5.3204	0.9684	2.2678	3.9531	3.4317	4.0960	3.6070	5.9870	5.8555	5.5242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.361	C1	C2	H7	107.441
C1	C2	H8	109.121	C1	O5	H14	106.295
C2	C1	O5	112.058	C2	C1	O6	125.892
C2	C3	C4	111.992	C2	C3	H9	108.892
C2	C3	H10	109.127	C3	C2	H7	110.246
C3	C2	H8	109.612	C3	C4	H11	111.001
C3	C4	H12	111.207	C3	C4	H13	111.211
C4	C3	H9	109.868	C4	C3	H10	110.000
O5	C1	O6	122.030	H7	C2	H8	109.002
H9	C3	H10	106.817	H11	C4	H12	107.754
H11	C4	H13	107.752	H12	C4	H13	107.752

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.990
2	C	0.441
3	C	0.434
4	C	0.441
5	O	-0.519
6	O	-0.639
7	H	-0.225
8	H	-0.208
9	H	-0.256
10	H	-0.262
11	H	-0.141
12	H	-0.110
13	H	-0.111
14	H	0.166

	x	y	z	Total
	-1.294	1.442	0.241	1.952
CHELPG
AIM
ESP

	x	y	z
x	10.335	-0.084	-0.328
y	-0.084	8.383	0.034
z	-0.328	0.034	7.396

<r²>	207.830
(<r²>)^1/2	14.416

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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