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	hartrees
Energy at 0K	-303.239557
Energy at 298.15K	-303.248497
HF Energy	-303.124086
Nuclear repulsion energy	232.528529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3768	20.58
2	A	3529	3529	3.23
3	A	3528	3528	1.93
4	A	3504	3504	1.11
5	A	3490	3490	0.40
6	A	3388	3388	3.49
7	A	3381	3381	0.38
8	A	3353	3353	2.54
9	A	1868	1868	65.43
10	A	1722	1722	1.58
11	A	1714	1714	2.91
12	A	1698	1698	0.39
13	A	1669	1669	0.80
14	A	1605	1605	0.12
15	A	1542	1542	8.42
16	A	1503	1503	21.62
17	A	1445	1445	0.52
18	A	1418	1418	5.27
19	A	1383	1383	3.01
20	A	1304	1304	86.72
21	A	1220	1220	4.67
22	A	1166	1166	32.25
23	A	1148	1148	11.53
24	A	1002	1002	1.34
25	A	961	961	3.79
26	A	891	891	3.10
27	A	808	808	3.58
28	A	667	667	42.28
29	A	614	614	35.26
30	A	530	530	26.85
31	A	396	396	1.11
32	A	336	336	1.37
33	A	237	237	0.01
34	A	184	184	0.10
35	A	91	91	0.04
36	A	41	41	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.213	-0.156	0.083
C2	-0.259	-0.400	0.548
C3	-1.292	0.187	-0.465
C4	-2.756	-0.029	0.010
O5	1.506	1.235	0.110
O6	2.058	-1.007	-0.282
H7	-0.408	-1.487	0.659
H8	-0.401	0.071	1.536
H9	-1.149	-0.291	-1.449
H10	-1.096	1.266	-0.589
H11	-3.463	0.393	-0.719
H12	-2.974	-1.101	0.122
H13	-2.926	0.461	0.980
H14	2.474	1.252	-0.222

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5622	2.5863	3.9713	1.4215	1.2536	2.1748	2.1832	2.8183	2.7932	4.7753	4.2919	4.2791	1.9143
C2	1.5622		1.5619	2.5816	2.4450	2.5342	1.1025	1.1035	2.1896	2.1842	3.5361	2.8364	2.8358	3.2844
C3	2.5863	1.5619		1.5546	3.0417	3.5606	2.2020	2.1932	1.1032	1.1031	2.1956	2.1989	2.1985	3.9206
C4	3.9713	2.5816	1.5546		4.4462	4.9207	2.8392	2.8079	2.1860	2.1889	1.1000	1.1000	1.0999	5.3894
O5	1.4215	2.4450	3.0417	4.4462		2.3417	3.3721	2.6500	3.4359	2.6940	5.1069	5.0520	4.5818	1.0235
O6	1.2536	2.5342	3.5606	4.9207	2.3417		2.6823	3.2421	3.4870	3.8994	5.7120	5.0484	5.3462	2.2973
H7	2.1748	1.1025	2.2020	2.8392	3.3721	2.6823		1.7880	2.5347	3.0999	3.8429	2.6497	3.1996	4.0718
H8	2.1832	1.1035	2.1932	2.8079	2.6500	3.2421	1.7880		3.0984	2.5347	3.8164	3.1612	2.6144	3.5702
H9	2.8183	2.1896	1.1032	2.1860	3.4359	3.4870	2.5347	3.0984		1.7794	2.5203	2.5403	3.1018	4.1247
H10	2.7932	2.1842	1.1031	2.1889	2.6940	3.8994	3.0999	2.5347	1.7794		2.5259	3.1041	2.5411	3.5887
H11	4.7753	3.5361	2.1956	1.1000	5.1069	5.7120	3.8429	3.8164	2.5203	2.5259		1.7836	1.7837	6.0189
H12	4.2919	2.8364	2.1989	1.1000	5.0520	5.0484	2.6497	3.1612	2.5403	3.1041	1.7836		1.7832	5.9440
H13	4.2791	2.8358	2.1985	1.0999	4.5818	5.3462	3.1996	2.6144	3.1018	2.5411	1.7837	1.7832		5.5879
H14	1.9143	3.2844	3.9206	5.3894	1.0235	2.2973	4.0718	3.5702	4.1247	3.5887	6.0189	5.9440	5.5879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.758	C1	C2	H7	108.158
C1	C2	H8	108.741	C1	O5	H14	101.828
C2	C1	O5	109.971	C2	C1	O6	127.975
C2	C3	C4	111.862	C2	C3	H9	109.277
C2	C3	H10	108.868	C3	C2	H7	110.275
C3	C2	H8	109.539	C3	C4	H11	110.428
C3	C4	H12	110.686	C3	C4	H13	110.658
C4	C3	H9	109.495	C4	C3	H10	109.725
O5	C1	O6	122.051	H7	C2	H8	108.286
H9	C3	H10	107.511	H11	C4	H12	108.336
H11	C4	H13	108.348	H12	C4	H13	108.303

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

using model chemistry: B2PLYP/STO-3G

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	0.214
2	C	-0.138
3	C	-0.112
4	C	-0.199
5	O	-0.229
6	O	-0.217
7	H	0.077
8	H	0.077
9	H	0.066
10	H	0.071
11	H	0.069
12	H	0.067
13	H	0.067
14	H	0.189

	x	y	z	Total
	-0.462	0.667	0.098	0.817
CHELPG
AIM
ESP

	x	y	z
x	4.901	0.052	-0.398
y	0.052	4.141	0.102
z	-0.398	0.102	2.841

<r²>	215.795
(<r²>)^1/2	14.690

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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