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	hartrees
Energy at 0K	-307.433056
Energy at 298.15K	-307.442452
HF Energy	-307.433056
Nuclear repulsion energy	239.064704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3645	66.75
2	A	3152	3033	22.89
3	A	3138	3020	28.47
4	A	3131	3013	27.52
5	A	3103	2985	0.64
6	A	3082	2965	18.22
7	A	3062	2946	11.42
8	A	3049	2934	25.10
9	A	1837	1767	348.12
10	A	1482	1426	9.62
11	A	1470	1415	9.85
12	A	1468	1412	1.23
13	A	1457	1402	12.85
14	A	1394	1341	24.52
15	A	1387	1334	50.56
16	A	1362	1310	10.76
17	A	1313	1263	0.91
18	A	1275	1227	0.91
19	A	1254	1207	53.09
20	A	1208	1162	125.90
21	A	1114	1072	9.30
22	A	1080	1040	43.13
23	A	1073	1033	28.85
24	A	934	898	3.33
25	A	894	860	0.83
26	A	877	843	7.38
27	A	755	726	29.67
28	A	744	715	8.22
29	A	630	606	74.26
30	A	587	565	48.79
31	A	429	413	3.30
32	A	332	319	1.04
33	A	244	235	0.02
34	A	185	178	0.11
35	A	93	89	0.41
36	A	31	29	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	-0.132	0.105
C2	-0.240	-0.192	0.621
C3	-1.255	0.096	-0.492
C4	-2.689	0.006	0.007
O5	1.622	1.139	0.012
O6	1.840	-1.079	-0.229
H7	-0.399	-1.198	1.027
H8	-0.360	0.542	1.430
H9	-1.098	-0.621	-1.311
H10	-1.062	1.097	-0.904
H11	-3.402	0.213	-0.802
H12	-2.911	-0.996	0.401
H13	-2.876	0.732	0.812
H14	2.513	1.084	-0.362

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5012	2.5058	3.8613	1.3529	1.2086	2.1074	2.1319	2.7166	2.7397	4.6719	4.1802	4.1954	1.8725
C2	1.5012		1.5334	2.5326	2.3686	2.4164	1.0966	1.0988	2.1572	2.1598	3.4906	2.7978	2.7995	3.1901
C3	2.5058	1.5334		1.5218	3.1007	3.3210	2.1715	2.1662	1.0998	1.0993	2.1725	2.1758	2.1757	3.8973
C4	3.8613	2.5326	1.5218		4.4573	4.6639	2.7817	2.7812	2.1600	2.1605	1.0979	1.0992	1.0994	5.3258
O5	1.3529	2.3686	3.1007	4.4573		2.2422	3.2521	2.5089	3.4988	2.8363	5.1723	5.0254	4.5864	0.9685
O6	1.2086	2.4164	3.3210	4.6639	2.2422		2.5699	3.1974	3.1643	3.6901	5.4292	4.7937	5.1582	2.2692
H7	2.1074	1.0966	2.1715	2.7817	3.2521	2.5699		1.7872	2.5078	3.0722	3.7889	2.5971	3.1479	3.9518
H8	2.1319	1.0988	2.1662	2.7812	2.5089	3.1974	1.7872		3.0675	2.4997	3.7868	3.1512	2.5974	3.4295
H9	2.7166	2.1572	1.0998	2.1600	3.4988	3.1643	2.5078	3.0675		1.7655	2.5026	2.5223	3.0823	4.1042
H10	2.7397	2.1598	1.0993	2.1605	2.8363	3.6901	3.0722	2.4997	1.7655		2.5027	3.0824	2.5236	3.6165
H11	4.6719	3.4906	2.1725	1.0979	5.1723	5.4292	3.7889	3.7868	2.5026	2.5027		1.7748	1.7750	5.9948
H12	4.1802	2.7978	2.1758	1.0992	5.0254	4.7937	2.5971	3.1512	2.5223	3.0824	1.7748		1.7759	5.8592
H13	4.1954	2.7995	2.1757	1.0994	4.5864	5.1582	3.1479	2.5974	3.0823	2.5236	1.7750	1.7759		5.5270
H14	1.8725	3.1901	3.8973	5.3258	0.9685	2.2692	3.9518	3.4295	4.1042	3.6165	5.9948	5.8592	5.5270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.328	C1	C2	H7	107.412
C1	C2	H8	109.182	C1	O5	H14	106.349
C2	C1	O5	112.070	C2	C1	O6	125.841
C2	C3	C4	111.979	C2	C3	H9	108.896
C2	C3	H10	109.129	C3	C2	H7	110.211
C3	C2	H8	109.658	C3	C4	H11	111.013
C3	C4	H12	111.199	C3	C4	H13	111.186
C4	C3	H9	109.909	C4	C3	H10	109.978
O5	C1	O6	122.066	H7	C2	H8	108.991
H9	C3	H10	106.804	H11	C4	H12	107.760
H11	C4	H13	107.769	H12	C4	H13	107.751

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

using model chemistry: HSEh1PBE/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	0.948
2	C	0.483
3	C	0.468
4	C	0.480
5	O	-0.501
6	O	-0.621
7	H	-0.239
8	H	-0.229
9	H	-0.272
10	H	-0.278
11	H	-0.154
12	H	-0.124
13	H	-0.124
14	H	0.162

	x	y	z	Total
	-1.282	1.449	0.232	1.948
CHELPG
AIM
ESP

	x	y	z
x	10.362	-0.082	-0.328
y	-0.082	8.401	0.034
z	-0.328	0.034	7.417

<r²>	207.830
(<r²>)^1/2	14.416

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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