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	hartrees
Energy at 0K	-59.407754
Energy at 298.15K	-59.417034
HF Energy	-59.407754
Nuclear repulsion energy	132.589257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3604	38.31
2	A	3112	3016	44.44
3	A	3085	2990	50.05
4	A	3084	2989	50.00
5	A	3058	2965	0.20
6	A	3049	2955	24.81
7	A	3026	2933	15.99
8	A	3012	2920	35.09
9	A	1790	1735	330.40
10	A	1519	1473	7.37
11	A	1509	1463	8.38
12	A	1504	1458	1.37
13	A	1488	1442	5.62
14	A	1420	1376	2.01
15	A	1383	1341	24.05
16	A	1362	1320	30.94
17	A	1323	1282	2.82
18	A	1290	1250	0.17
19	A	1261	1223	34.60
20	A	1201	1164	144.58
21	A	1104	1071	6.87
22	A	1072	1039	112.15
23	A	1029	997	1.91
24	A	903	875	0.99
25	A	884	857	2.86
26	A	862	836	9.28
27	A	748	725	5.42
28	A	726	704	40.29
29	A	616	598	81.83
30	A	572	555	50.01
31	A	420	407	3.18
32	A	322	313	1.13
33	A	239	232	0.03
34	A	182	176	0.09
35	A	91	88	0.33
36	A	30	29	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.138	0.105
C2	-0.244	-0.209	0.624
C3	-1.272	0.108	-0.497
C4	-2.726	0.004	0.009
O5	1.636	1.156	0.020
O6	1.872	-1.084	-0.238
H7	-0.400	-1.223	1.008
H8	-0.363	0.505	1.449
H9	-1.118	-0.591	-1.331
H10	-1.083	1.117	-0.886
H11	-3.438	0.229	-0.795
H12	-2.948	-1.007	0.379
H13	-2.914	0.710	0.829
H14	2.537	1.101	-0.351

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5222	2.5419	3.9147	1.3730	1.2185	2.1225	2.1490	2.7521	2.7747	4.7238	4.2325	4.2479	1.8902
C2	1.5222		1.5542	2.5659	2.4004	2.4472	1.0952	1.0973	2.1762	2.1775	3.5223	2.8303	2.8309	3.2254
C3	2.5419	1.5542		1.5430	3.1344	3.3727	2.1898	2.1847	1.0987	1.0979	2.1891	2.1951	2.1949	3.9396
C4	3.9147	2.5659	1.5430		4.5116	4.7316	2.8124	2.8119	2.1758	2.1774	1.0976	1.0983	1.0985	5.3885
O5	1.3730	2.4004	3.1344	4.5116		2.2671	3.2833	2.5422	3.5307	2.8659	5.2216	5.0814	4.6427	0.9762
O6	1.2185	2.4472	3.3727	4.7316	2.2671		2.5955	3.2204	3.2223	3.7409	5.4981	4.8606	5.2215	2.2872
H7	2.1225	1.0952	2.1898	2.8124	3.2833	2.5955		1.7837	2.5271	3.0862	3.8189	2.6334	3.1755	3.9847
H8	2.1490	1.0973	2.1847	2.8119	2.5422	3.2204	1.7837		3.0827	2.5187	3.8164	3.1801	2.6327	3.4655
H9	2.7521	2.1762	1.0987	2.1758	3.5307	3.2223	2.5271	3.0827		1.7653	2.5175	2.5388	3.0957	4.1460
H10	2.7747	2.1775	1.0979	2.1774	2.8659	3.7409	3.0862	2.5187	1.7653		2.5184	3.0966	2.5419	3.6591
H11	4.7238	3.5223	2.1891	1.0976	5.2216	5.4981	3.8189	3.8164	2.5175	2.5184		1.7734	1.7735	6.0544
H12	4.2325	2.8303	2.1951	1.0983	5.0814	4.8606	2.6334	3.1801	2.5388	3.0966	1.7734		1.7748	5.9218
H13	4.2479	2.8309	2.1949	1.0985	4.6427	5.2215	3.1755	2.6327	3.0957	2.5419	1.7735	1.7748		5.5911
H14	1.8902	3.2254	3.9396	5.3885	0.9762	2.2872	3.9847	3.4655	4.1460	3.6591	6.0544	5.9218	5.5911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.427	C1	C2	H7	107.244
C1	C2	H8	109.176	C1	O5	H14	105.909
C2	C1	O5	111.907	C2	C1	O6	126.132
C2	C3	C4	111.879	C2	C3	H9	109.017
C2	C3	H10	109.165	C3	C2	H7	110.281
C3	C2	H8	109.757	C3	C4	H11	110.875
C3	C4	H12	111.302	C3	C4	H13	111.277
C4	C3	H9	109.761	C4	C3	H10	109.931
O5	C1	O6	121.937	H7	C2	H8	108.888
H9	C3	H10	106.958	H11	C4	H12	107.719
H11	C4	H13	107.722	H12	C4	H13	107.779

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

using model chemistry: B3LYP/CEP-121G*

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	0.302
2	C	-0.352
3	C	-0.296
4	C	-0.516
5	O	-0.451
6	O	-0.297
7	H	0.183
8	H	0.173
9	H	0.167
10	H	0.170
11	H	0.177
12	H	0.162
13	H	0.160
14	H	0.419

	x	y	z	Total
	-1.173	1.338	0.193	1.790
CHELPG
AIM
ESP

	x	y	z
x	9.432	-0.070	-0.314
y	-0.070	7.735	0.050
z	-0.314	0.050	6.649

<r²>	172.318
(<r²>)^1/2	13.127

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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