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	hartrees
Energy at 0K	-307.604408
Energy at 298.15K	-307.613640
HF Energy	-307.604408
Nuclear repulsion energy	235.934904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3588	3560	23.89
2	A	3049	3025	41.08
3	A	3037	3014	34.16
4	A	3032	3008	28.57
5	A	3005	2982	0.86
6	A	2979	2956	33.92
7	A	2966	2944	19.11
8	A	2965	2942	9.30
9	A	1763	1749	253.37
10	A	1488	1476	2.91
11	A	1478	1467	5.27
12	A	1473	1461	0.68
13	A	1451	1440	2.77
14	A	1392	1381	0.36
15	A	1345	1335	8.73
16	A	1325	1315	37.22
17	A	1294	1284	2.35
18	A	1264	1254	3.37
19	A	1230	1221	8.55
20	A	1163	1154	119.50
21	A	1082	1073	5.73
22	A	1038	1030	113.31
23	A	1006	998	5.25
24	A	887	880	0.52
25	A	869	862	5.11
26	A	837	830	10.06
27	A	742	736	5.95
28	A	704	699	50.42
29	A	611	606	59.18
30	A	555	550	38.26
31	A	413	410	2.93
32	A	321	319	0.89
33	A	245	243	0.05
34	A	183	181	0.04
35	A	98	97	0.19
36	A	38	38	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.200	-0.149	0.082
C2	-0.237	-0.375	0.536
C3	-1.283	0.217	-0.449
C4	-2.732	-0.038	0.012
O5	1.530	1.190	0.106
O6	1.989	-1.010	-0.283
H7	-0.375	-1.461	0.644
H8	-0.368	0.090	1.528
H9	-1.126	-0.227	-1.448
H10	-1.104	1.299	-0.553
H11	-3.454	0.387	-0.703
H12	-2.942	-1.117	0.098
H13	-2.925	0.419	0.996
H14	2.456	1.229	-0.223

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5233	2.5650	3.9337	1.3793	1.2235	2.1255	2.1467	2.7853	2.7937	4.7497	4.2535	4.2628	1.8890
C2	1.5233		1.5543	2.5718	2.3989	2.4547	1.0998	1.1039	2.1796	2.1774	3.5310	2.8394	2.8408	3.2245
C3	2.5650	1.5543		1.5416	3.0277	3.4979	2.1984	2.1826	1.1041	1.1023	2.1925	2.1980	2.1970	3.8799
C4	3.9337	2.5718	1.5416		4.4360	4.8284	2.8243	2.8112	2.1780	2.1815	1.1015	1.1026	1.1028	5.3452
O5	1.3793	2.3989	3.0277	4.4360		2.2809	3.3085	2.6144	3.3880	2.7167	5.1123	5.0320	4.6076	0.9836
O6	1.2235	2.4547	3.4979	4.8284	2.2809		2.5789	3.1697	3.4167	3.8686	5.6348	4.9466	5.2747	2.2876
H7	2.1255	1.0998	2.1984	2.8243	3.3085	2.5789		1.7855	2.5424	3.0954	3.8351	2.6467	3.1874	4.0000
H8	2.1467	1.1039	2.1826	2.8112	2.6144	3.1697	1.7855		3.0879	2.5170	3.8195	3.1825	2.6320	3.5127
H9	2.7853	2.1796	1.1041	2.1780	3.3880	3.4167	2.5424	3.0879		1.7693	2.5200	2.5455	3.1028	4.0561
H10	2.7937	2.1774	1.1023	2.1815	2.7167	3.8686	3.0954	2.5170	1.7693		2.5256	3.1053	2.5481	3.5753
H11	4.7497	3.5310	2.1925	1.1015	5.1123	5.6348	3.8351	3.8195	2.5200	2.5256		1.7795	1.7800	5.9886
H12	4.2535	2.8394	2.1980	1.1026	5.0320	4.9466	2.6467	3.1825	2.5455	3.1053	1.7795		1.7799	5.8943
H13	4.2628	2.8408	2.1970	1.1028	4.6076	5.2747	3.1874	2.6320	3.1028	2.5481	1.7800	1.7799		5.5762
H14	1.8890	3.2245	3.8799	5.3452	0.9836	2.2876	4.0000	3.5127	4.0561	3.5753	5.9886	5.8943	5.5762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.903	C1	C2	H7	107.144
C1	C2	H8	108.540	C1	O5	H14	104.912
C2	C1	O5	111.376	C2	C1	O6	126.327
C2	C3	C4	112.345	C2	C3	H9	108.976
C2	C3	H10	108.910	C3	C2	H7	110.680
C3	C2	H8	109.212	C3	C4	H11	110.997
C3	C4	H12	111.372	C3	C4	H13	111.283
C4	C3	H9	109.715	C4	C3	H10	110.092
O5	C1	O6	122.290	H7	C2	H8	108.228
H9	C3	H10	106.631	H11	C4	H12	107.681
H11	C4	H13	107.705	H12	C4	H13	107.623

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

using model chemistry: BLYP/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	0.495
2	C	-0.184
3	C	-0.152
4	C	-0.285
5	O	-0.443
6	O	-0.432
7	H	0.109
8	H	0.108
9	H	0.094
10	H	0.104
11	H	0.094
12	H	0.097
13	H	0.095
14	H	0.301

	x	y	z	Total
	-1.104	1.240	0.252	1.679
CHELPG
AIM
ESP

	x	y	z
x	9.089	-0.003	-0.354
y	-0.003	7.302	0.080
z	-0.354	0.080	5.981

<r²>	213.015
(<r²>)^1/2	14.595

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

using model chemistry: BLYP/6-31G**

States and conformations

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