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	hartrees
Energy at 0K	-307.645339
Energy at 298.15K	-307.654583
HF Energy	-307.645339
Nuclear repulsion energy	238.034710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3627	40.27
2	A	3060	3020	32.68
3	A	3043	3004	37.69
4	A	3038	2999	30.67
5	A	3008	2969	1.40
6	A	3001	2962	21.93
7	A	2977	2939	15.08
8	A	2970	2931	27.96
9	A	1763	1740	318.61
10	A	1482	1462	7.50
11	A	1471	1452	6.91
12	A	1468	1449	1.62
13	A	1455	1436	3.82
14	A	1384	1366	0.95
15	A	1344	1326	16.27
16	A	1329	1312	38.92
17	A	1296	1279	4.45
18	A	1267	1250	1.34
19	A	1233	1217	12.71
20	A	1164	1148	127.46
21	A	1085	1071	7.52
22	A	1040	1027	139.44
23	A	1018	1005	2.27
24	A	893	882	1.56
25	A	875	864	4.06
26	A	853	842	12.46
27	A	741	732	2.03
28	A	728	719	32.10
29	A	614	606	64.05
30	A	570	563	45.95
31	A	424	418	3.37
32	A	326	321	0.88
33	A	239	236	0.03
34	A	182	180	0.09
35	A	82	81	0.41
36	A	21	21	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.171	0.129	0.115
C2	0.242	0.094	0.645
C3	1.262	-0.030	-0.507
C4	2.703	-0.029	0.007
O5	-1.685	-1.127	-0.045
O6	-1.791	1.124	-0.182
H7	0.414	1.025	1.192
H8	0.359	-0.748	1.334
H9	1.110	0.803	-1.204
H10	1.062	-0.952	-1.064
H11	3.415	-0.108	-0.821
H12	2.926	0.895	0.553
H13	2.881	-0.870	0.685
H14	-2.570	-1.010	-0.427

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5094	2.5159	3.8785	1.3668	1.2097	2.1153	2.1441	2.7201	2.7473	4.6864	4.1909	4.2126	1.8843
C2	1.5094		1.5432	2.5453	2.3833	2.4245	1.0934	1.0947	2.1620	2.1655	3.5011	2.8024	2.8106	3.2060
C3	2.5159	1.5432		1.5297	3.1778	3.2797	2.1722	2.1720	1.0962	1.0961	2.1773	2.1789	2.1796	3.9563
C4	3.8785	2.5453	1.5297		4.5231	4.6433	2.7851	2.7876	2.1659	2.1657	1.0947	1.0957	1.0958	5.3812
O5	1.3668	2.3833	3.1778	4.5231		2.2584	3.2507	2.4946	3.5890	2.9352	5.2578	5.0699	4.6312	0.9717
O6	1.2097	2.4245	3.2797	4.6433	2.2584		2.6000	3.2295	3.0930	3.6375	5.3878	4.7797	5.1540	2.2855
H7	2.1153	1.0934	2.1722	2.7851	3.2507	2.6000		1.7800	2.5052	3.0696	3.7875	2.5957	3.1528	3.9585
H8	2.1441	1.0947	2.1720	2.7876	2.4946	3.2295	1.7800		3.0674	2.5072	3.7932	3.1457	2.6069	3.4283
H9	2.7201	2.1620	1.0962	2.1659	3.5890	3.0930	2.5052	3.0674		1.7610	2.5071	2.5281	3.0827	4.1761
H10	2.7473	2.1655	1.0961	2.1657	2.9352	3.6375	3.0696	2.5072	1.7610		2.5109	3.0820	2.5251	3.6886
H11	4.6864	3.5011	2.1773	1.0947	5.2578	5.3878	3.7875	3.7932	2.5071	2.5109		1.7700	1.7703	6.0655
H12	4.1909	2.8024	2.1789	1.0957	5.0699	4.7797	2.5957	3.1457	2.5281	3.0820	1.7700		1.7701	5.8991
H13	4.2126	2.8106	2.1796	1.0958	4.6312	5.1540	3.1528	2.6069	3.0827	2.5251	1.7703	1.7701		5.5659
H14	1.8843	3.2060	3.9563	5.3812	0.9717	2.2855	3.9585	3.4283	4.1761	3.6886	6.0655	5.8991	5.5659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.005	C1	C2	H7	107.647
C1	C2	H8	109.822	C1	O5	H14	106.127
C2	C1	O5	111.821	C2	C1	O6	125.808
C2	C3	C4	111.846	C2	C3	H9	108.808
C2	C3	H10	109.092	C3	C2	H7	109.765
C3	C2	H8	109.676	C3	C4	H11	111.040
C3	C4	H12	111.098	C3	C4	H13	111.151
C4	C3	H9	110.039	C4	C3	H10	110.033
O5	C1	O6	122.333	H7	C2	H8	108.878
H9	C3	H10	106.886	H11	C4	H12	107.817
H11	C4	H13	107.836	H12	C4	H13	107.741

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.900
2	C	-0.204
3	C	-0.196
4	C	-0.435
5	O	-0.502
6	O	-0.735
7	H	0.144
8	H	0.145
9	H	0.141
10	H	0.137
11	H	0.118
12	H	0.128
13	H	0.126
14	H	0.233

	x	y	z	Total
	1.201	-1.396	0.146	1.847
CHELPG
AIM
ESP

	x	y	z
x	10.843	-0.019	0.345
y	-0.019	8.604	-0.017
z	0.345	-0.017	7.555

<r²>	209.575
(<r²>)^1/2	14.477

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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