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	hartrees
Energy at 0K	-307.505839
Energy at 298.15K	-307.515281
HF Energy	-307.163356
Nuclear repulsion energy	238.947308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3756	3756	40.76
2	A	3149	3149	37.41
3	A	3131	3131	36.59
4	A	3128	3128	34.22
5	A	3104	3104	0.12
6	A	3083	3083	23.72
7	A	3064	3064	12.92
8	A	3056	3056	27.09
9	A	1829	1829	301.53
10	A	1542	1542	9.57
11	A	1535	1535	9.98
12	A	1528	1528	1.58
13	A	1509	1509	6.67
14	A	1446	1446	4.11
15	A	1410	1410	19.79
16	A	1393	1393	29.53
17	A	1351	1351	2.81
18	A	1315	1315	0.14
19	A	1288	1288	27.30
20	A	1229	1229	148.42
21	A	1133	1133	7.11
22	A	1100	1100	101.84
23	A	1064	1064	5.54
24	A	932	932	1.24
25	A	908	908	2.41
26	A	884	884	11.36
27	A	767	767	19.41
28	A	745	745	43.55
29	A	640	640	80.96
30	A	588	588	48.48
31	A	434	434	2.84
32	A	335	335	1.18
33	A	248	248	0.03
34	A	189	189	0.03
35	A	97	97	0.22
36	A	35	35	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.146	0.087
C2	-0.236	-0.341	0.558
C3	-1.258	0.199	-0.455
C4	-2.696	-0.030	0.007
O5	1.530	1.166	0.092
O6	1.937	-1.012	-0.281
H7	-0.381	-1.409	0.719
H8	-0.363	0.174	1.514
H9	-1.097	-0.292	-1.420
H10	-1.078	1.265	-0.610
H11	-3.410	0.356	-0.724
H12	-2.904	-1.094	0.144
H13	-2.890	0.472	0.958
H14	2.435	1.214	-0.245

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5060	2.5225	3.8796	1.3571	1.2067	2.1060	2.1270	2.7352	2.7531	4.6888	4.1938	4.2090	1.8792
C2	1.5060		1.5367	2.5400	2.3671	2.4238	1.0902	1.0933	2.1574	2.1563	3.4929	2.8028	2.8045	3.1930
C3	2.5225	1.5367		1.5270	3.0008	3.4212	2.1753	2.1629	1.0942	1.0922	2.1739	2.1763	2.1755	3.8359
C4	3.8796	2.5400	1.5270		4.3920	4.7443	2.7871	2.7849	2.1582	2.1617	1.0916	1.0926	1.0928	5.2855
O5	1.3571	2.3671	3.0008	4.3920		2.2465	3.2669	2.5669	3.3626	2.7020	5.0711	4.9760	4.5569	0.9674
O6	1.2067	2.4238	3.4212	4.7443	2.2465		2.5552	3.1493	3.3198	3.7923	5.5365	4.8598	5.1996	2.2811
H7	2.1060	1.0902	2.1753	2.7871	3.2669	2.5552		1.7717	2.5166	3.0660	3.7906	2.6066	3.1450	3.9673
H8	2.1270	1.0933	2.1629	2.7849	2.5669	3.1493	1.7717		3.0597	2.4923	3.7845	3.1528	2.6047	3.4651
H9	2.7352	2.1574	1.0942	2.1582	3.3626	3.3198	2.5166	3.0597		1.7548	2.5003	2.5200	3.0739	4.0152
H10	2.7531	2.1563	1.0922	2.1617	2.7020	3.7923	3.0660	2.4923	1.7548		2.5052	3.0762	2.5237	3.5324
H11	4.6888	3.4929	2.1739	1.0916	5.0711	5.5365	3.7906	3.7845	2.5003	2.5052		1.7634	1.7636	5.9268
H12	4.1938	2.8028	2.1763	1.0926	4.9760	4.8598	2.6066	3.1528	2.5200	3.0762	1.7634		1.7646	5.8291
H13	4.2090	2.8045	2.1755	1.0928	4.5569	5.1996	3.1450	2.6047	3.0739	2.5237	1.7636	1.7646		5.5096
H14	1.8792	3.1930	3.8359	5.2855	0.9674	2.2811	3.9673	3.4651	4.0152	3.5324	5.9268	5.8291	5.5096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.992	C1	C2	H7	107.343
C1	C2	H8	108.796	C1	O5	H14	106.681
C2	C1	O5	111.430	C2	C1	O6	126.281
C2	C3	C4	112.003	C2	C3	H9	109.013
C2	C3	H10	109.045	C3	C2	H7	110.651
C3	C2	H8	109.496	C3	C4	H11	111.142
C3	C4	H12	111.275	C3	C4	H13	111.201
C4	C3	H9	109.741	C4	C3	H10	110.136
O5	C1	O6	122.276	H7	C2	H8	108.468
H9	C3	H10	106.754	H11	C4	H12	107.670
H11	C4	H13	107.677	H12	C4	H13	107.698

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C4H8O2 (Butanoic acid)

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

States and conformations

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