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	hartrees
Energy at 0K	-307.523417
Energy at 298.15K
HF Energy	-307.523417
Nuclear repulsion energy	237.255169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3525	27.35
2	A	3081	3021	45.21
3	A	3067	3007	40.34
4	A	3062	3002	30.75
5	A	3033	2973	1.43
6	A	3016	2957	26.02
7	A	2996	2937	16.34
8	A	2988	2929	28.92
9	A	1798	1762	266.67
10	A	1511	1481	4.18
11	A	1501	1472	6.83
12	A	1497	1467	0.84
13	A	1479	1450	3.63
14	A	1411	1383	0.77
15	A	1368	1341	23.14
16	A	1354	1328	31.66
17	A	1314	1289	2.16
18	A	1282	1257	0.89
19	A	1253	1228	15.75
20	A	1186	1163	132.49
21	A	1098	1077	8.25
22	A	1059	1038	115.04
23	A	1031	1011	2.72
24	A	903	885	0.82
25	A	883	866	5.83
26	A	858	841	8.22
27	A	751	736	5.99
28	A	731	716	48.73
29	A	626	613	66.62
30	A	571	559	42.32
31	A	421	413	3.05
32	A	326	320	0.88
33	A	245	240	0.03
34	A	183	179	0.06
35	A	88	86	0.29
36	A	8i	8i	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.180	-0.138	0.108
C2	-0.241	-0.203	0.626
C3	-1.263	0.103	-0.494
C4	-2.709	0.002	0.005
O5	1.619	1.158	0.017
O6	1.864	-1.085	-0.237
H7	-0.405	-1.215	1.020
H8	-0.369	0.519	1.446
H9	-1.101	-0.603	-1.324
H10	-1.068	1.111	-0.890
H11	-3.421	0.221	-0.804
H12	-2.928	-1.008	0.384
H13	-2.896	0.715	0.822
H14	2.519	1.097	-0.366

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5147	2.5276	3.8933	1.3710	1.2178	2.1224	2.1495	2.7334	2.7587	4.7047	4.2088	4.2259	1.8823
C2	1.5147		1.5463	2.5527	2.3846	2.4400	1.0977	1.0999	2.1682	2.1697	3.5121	2.8151	2.8162	3.2090
C3	2.5276	1.5463		1.5333	3.1114	3.3541	2.1822	2.1760	1.1013	1.1005	2.1837	2.1859	2.1856	3.9128
C4	3.8933	2.5527	1.5333		4.4800	4.7061	2.7961	2.7965	2.1720	2.1732	1.0996	1.1006	1.1007	5.3547
O5	1.3710	2.3846	3.1114	4.4800		2.2704	3.2761	2.5300	3.5070	2.8366	5.1921	5.0503	4.6084	0.9801
O6	1.2178	2.4400	3.3541	4.7061	2.2704		2.5965	3.2230	3.1940	3.7206	5.4729	4.8324	5.1980	2.2823
H7	2.1224	1.0977	2.1822	2.7961	3.2761	2.5965		1.7861	2.5200	3.0812	3.8055	2.6103	3.1576	3.9772
H8	2.1495	1.0999	2.1760	2.7965	2.5300	3.2230	1.7861		3.0767	2.5085	3.8035	3.1640	2.6109	3.4579
H9	2.7334	2.1682	1.1013	2.1720	3.5070	3.1940	2.5200	3.0767		1.7685	2.5163	2.5336	3.0930	4.1128
H10	2.7587	2.1697	1.1005	2.1732	2.8366	3.7206	3.0812	2.5085	1.7685		2.5173	3.0938	2.5357	3.6255
H11	4.7047	3.5121	2.1837	1.0996	5.1921	5.4729	3.8055	3.8035	2.5163	2.5173		1.7785	1.7787	6.0207
H12	4.2088	2.8151	2.1859	1.1006	5.0503	4.8324	2.6103	3.1640	2.5336	3.0938	1.7785		1.7780	5.8882
H13	4.2259	2.8162	2.1856	1.1007	4.6084	5.1980	3.1576	2.6109	3.0930	2.5357	1.7787	1.7780		5.5579
H14	1.8823	3.2090	3.9128	5.3547	0.9801	2.2823	3.9772	3.4579	4.1128	3.6255	6.0207	5.8882	5.5579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.326	C1	C2	H7	107.594
C1	C2	H8	109.574	C1	O5	H14	105.158
C2	C1	O5	111.350	C2	C1	O6	126.147
C2	C3	C4	111.978	C2	C3	H9	108.792
C2	C3	H10	108.954	C3	C2	H7	110.090
C3	C2	H8	109.477	C3	C4	H11	111.003
C3	C4	H12	111.115	C3	C4	H13	111.085
C4	C3	H9	109.975	C4	C3	H10	110.119
O5	C1	O6	122.460	H7	C2	H8	108.726
H9	C3	H10	106.876	H11	C4	H12	107.863
H11	C4	H13	107.876	H12	C4	H13	107.748

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

using model chemistry: B97D3/6-31G*

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	0.534
2	C	-0.330
3	C	-0.276
4	C	-0.456
5	O	-0.545
6	O	-0.445
7	H	0.172
8	H	0.166
9	H	0.158
10	H	0.161
11	H	0.155
12	H	0.153
13	H	0.151
14	H	0.399

	x	y	z	Total
	-1.008	1.299	0.141	1.650
CHELPG
AIM
ESP

	x	y	z
x	8.809	-0.020	-0.360
y	-0.020	7.170	0.054
z	-0.360	0.054	5.940

<r²>	209.787
(<r²>)^1/2	14.484

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

using model chemistry: B97D3/6-31G*

States and conformations

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