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	hartrees
Energy at 0K	-307.624982
Energy at 298.15K	-307.634499
HF Energy	-307.624982
Nuclear repulsion energy	239.286195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3818	88.07
2	A	3161	3161	17.78
3	A	3157	3157	26.76
4	A	3137	3137	26.77
5	A	3116	3116	0.26
6	A	3089	3089	19.33
7	A	3077	3077	6.56
8	A	3061	3061	20.44
9	A	1867	1867	374.22
10	A	1492	1492	8.20
11	A	1481	1481	8.65
12	A	1474	1474	2.82
13	A	1462	1462	14.09
14	A	1404	1404	27.69
15	A	1395	1395	48.88
16	A	1369	1369	11.96
17	A	1312	1312	0.65
18	A	1277	1277	0.40
19	A	1260	1260	80.22
20	A	1219	1219	103.21
21	A	1120	1120	7.60
22	A	1088	1088	47.23
23	A	1073	1073	13.45
24	A	938	938	3.11
25	A	899	899	1.95
26	A	877	877	6.22
27	A	754	754	26.88
28	A	734	734	15.25
29	A	640	640	76.33
30	A	591	591	48.26
31	A	435	435	3.62
32	A	336	336	1.05
33	A	259	259	0.02
34	A	191	191	0.16
35	A	107	107	0.32
36	A	54	54	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	-0.145	0.087
C2	-0.240	-0.360	0.548
C3	-1.253	0.206	-0.455
C4	-2.686	-0.029	0.009
O5	1.517	1.165	0.099
O6	1.940	-1.001	-0.283
H7	-0.381	-1.438	0.676
H8	-0.369	0.137	1.519
H9	-1.092	-0.270	-1.432
H10	-1.067	1.280	-0.584
H11	-3.405	0.374	-0.714
H12	-2.888	-1.102	0.127
H13	-2.866	0.458	0.976
H14	2.426	1.220	-0.231

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5044	2.5129	3.8646	1.3541	1.2054	2.1078	2.1258	2.7325	2.7407	4.6792	4.1754	4.1825	1.8783
C2	1.5044		1.5341	2.5270	2.3696	2.4189	1.0948	1.0983	2.1581	2.1575	3.4858	2.7826	2.7840	3.1955
C3	2.5129	1.5341		1.5250	2.9834	3.4174	2.1781	2.1638	1.0984	1.0970	2.1744	2.1736	2.1718	3.8226
C4	3.8646	2.5270	1.5250		4.3709	4.7360	2.7832	2.7704	2.1623	2.1643	1.0961	1.0977	1.0979	5.2682
O5	1.3541	2.3696	2.9834	4.3709		2.2401	3.2731	2.5751	3.3488	2.6760	5.0514	4.9547	4.5261	0.9684
O6	1.2054	2.4189	3.4174	4.7360	2.2401		2.5484	3.1422	3.3241	3.7864	5.5358	4.8465	5.1779	2.2748
H7	2.1078	1.0948	2.1781	2.7832	3.2731	2.5484		1.7868	2.5135	3.0734	3.7899	2.5890	3.1404	3.9710
H8	2.1258	1.0983	2.1638	2.7704	2.5751	3.1422	1.7868		3.0654	2.4925	3.7755	3.1332	2.5750	3.4712
H9	2.7325	2.1581	1.0984	2.1623	3.3488	3.3241	2.5135	3.0654		1.7666	2.5062	2.5198	3.0786	4.0052
H10	2.7407	2.1575	1.0970	2.1643	2.6760	3.7864	3.0734	2.4925	1.7666		2.5101	3.0807	2.5189	3.5118
H11	4.6792	3.4858	2.1744	1.0961	5.0514	5.5358	3.7899	3.7755	2.5062	2.5101		1.7753	1.7757	5.9119
H12	4.1754	2.7826	2.1736	1.0977	4.9547	4.8465	2.5890	3.1332	2.5198	3.0807	1.7753		1.7757	5.8105
H13	4.1825	2.7840	2.1718	1.0979	4.5261	5.1779	3.1404	2.5750	3.0786	2.5189	1.7757	1.7757		5.4815
H14	1.8783	3.1955	3.8226	5.2682	0.9684	2.2748	3.9710	3.4712	4.0052	3.5118	5.9119	5.8105	5.4815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.581	C1	C2	H7	107.330
C1	C2	H8	108.517	C1	O5	H14	106.770
C2	C1	O5	111.886	C2	C1	O6	126.065
C2	C3	C4	111.388	C2	C3	H9	108.999
C2	C3	H10	109.041	C3	C2	H7	110.781
C3	C2	H8	109.445	C3	C4	H11	111.052
C3	C4	H12	110.885	C3	C4	H13	110.731
C4	C3	H9	109.954	C4	C3	H10	110.194
O5	C1	O6	122.035	H7	C2	H8	109.115
H9	C3	H10	107.159	H11	C4	H12	108.043
H11	C4	H13	108.065	H12	C4	H13	107.943

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

using model chemistry: M06-2X/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	0.725
2	C	0.826
3	C	0.805
4	C	0.780
5	O	-0.453
6	O	-0.546
7	H	-0.407
8	H	-0.351
9	H	-0.428
10	H	-0.440
11	H	-0.228
12	H	-0.225
13	H	-0.219
14	H	0.163

	x	y	z	Total
	-1.396	1.353	0.337	1.973
CHELPG
AIM
ESP

	x	y	z
x	10.160	-0.127	-0.311
y	-0.127	8.279	0.031
z	-0.311	0.031	7.276

<r²>	207.449
(<r²>)^1/2	14.403

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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