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	hartrees
Energy at 0K	-305.646781
Energy at 298.15K	-305.656093
HF Energy	-305.646781
Nuclear repulsion energy	236.057961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	3308	3.85
2	A	3080	3052	27.03
3	A	3058	3031	6.69
4	A	3055	3027	28.63
5	A	3037	3009	7.38
6	A	3000	2973	20.46
7	A	2984	2957	0.60
8	A	2977	2950	20.47
9	A	1736	1720	181.53
10	A	1524	1510	8.22
11	A	1519	1506	9.69
12	A	1508	1494	3.48
13	A	1475	1462	5.67
14	A	1412	1399	5.48
15	A	1353	1340	5.96
16	A	1342	1330	18.04
17	A	1309	1297	6.79
18	A	1284	1272	2.02
19	A	1257	1245	1.68
20	A	1151	1140	61.05
21	A	1107	1096	9.48
22	A	1045	1035	113.88
23	A	1013	1004	50.37
24	A	903	895	2.81
25	A	883	875	5.22
26	A	827	819	14.44
27	A	751	744	10.85
28	A	684	677	68.38
29	A	602	597	66.43
30	A	541	537	41.95
31	A	412	408	3.23
32	A	335	332	1.12
33	A	248	245	0.03
34	A	197	195	0.08
35	A	97	96	0.07
36	A	51	51	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.200	-0.165	0.054
C2	-0.225	-0.557	0.391
C3	-1.265	0.305	-0.370
C4	-2.709	-0.085	0.012
O5	1.335	1.227	0.158
O6	2.143	-0.899	-0.261
H7	-0.343	-1.627	0.159
H8	-0.375	-0.413	1.479
H9	-1.116	0.175	-1.458
H10	-1.070	1.364	-0.132
H11	-3.441	0.535	-0.534
H12	-2.905	-1.145	-0.229
H13	-2.875	0.058	1.096
H14	2.294	1.437	-0.080

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5165	2.5457	3.9101	1.4020	1.2354	2.1288	2.1385	2.7877	2.7433	4.7303	4.2303	4.2126	1.9449
C2	1.5165		1.5502	2.5559	2.3812	2.4804	1.1018	1.1077	2.1794	2.1622	3.5193	2.8127	2.8102	3.2477
C3	2.5457	1.5502		1.5434	2.8088	3.6162	2.2056	2.1746	1.1060	1.1027	2.1937	2.1939	2.1913	3.7466
C4	3.9101	2.5559	1.5434		4.2538	4.9271	2.8277	2.7761	2.1831	2.1924	1.1040	1.1051	1.1053	5.2304
O5	1.4020	2.3812	2.8088	4.2538		2.3118	3.3109	2.7130	3.1187	2.4261	4.8751	4.8739	4.4693	1.0103
O6	1.2354	2.4804	3.6162	4.9271	2.3118		2.6248	3.0992	3.6345	3.9316	5.7712	5.0542	5.2860	2.3478
H7	2.1288	1.1018	2.2056	2.8277	3.3109	2.6248		1.7938	2.5423	3.0919	3.8406	2.6355	3.1828	4.0505
H8	2.1385	1.1077	2.1746	2.7761	2.7130	3.0992	1.7938		3.0863	2.4973	3.7886	3.1394	2.5734	3.6028
H9	2.7877	2.1794	1.1060	2.1831	3.1187	3.6345	2.5423	3.0863		1.7817	2.5267	2.5405	3.1032	3.8893
H10	2.7433	2.1622	1.1027	2.1924	2.4261	3.9316	3.0919	2.4973	1.7817		2.5439	3.1104	2.5440	3.3653
H11	4.7303	3.5193	2.1937	1.1040	4.8751	5.7712	3.8406	3.7886	2.5267	2.5439		1.7898	1.7899	5.8234
H12	4.2303	2.8127	2.1939	1.1051	4.8739	5.0542	2.6355	3.1394	2.5405	3.1104	1.7898		1.7901	5.8075
H13	4.2126	2.8102	2.1913	1.1053	4.4693	5.2860	3.1828	2.5734	3.1032	2.5440	1.7899	1.7901		5.4782
H14	1.9449	3.2477	3.7466	5.2304	1.0103	2.3478	4.0505	3.6028	3.8893	3.3653	5.8234	5.8075	5.4782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.212	C1	C2	H7	107.737
C1	C2	H8	108.151	C1	O5	H14	106.325
C2	C1	O5	109.292	C2	C1	O6	128.382
C2	C3	C4	111.415	C2	C3	H9	109.124
C2	C3	H10	107.985	C3	C2	H7	111.418
C3	C2	H8	108.655	C3	C4	H11	110.819
C3	C4	H12	110.769	C3	C4	H13	110.554
C4	C3	H9	109.871	C4	C3	H10	110.794
O5	C1	O6	122.325	H7	C2	H8	108.557
H9	C3	H10	107.546	H11	C4	H12	108.223
H11	C4	H13	108.220	H12	C4	H13	108.158

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

using model chemistry: PBEPBE/3-21G

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	0.561
2	C	-0.482
3	C	-0.412
4	C	-0.596
5	O	-0.506
6	O	-0.448
7	H	0.234
8	H	0.242
9	H	0.212
10	H	0.231
11	H	0.207
12	H	0.203
13	H	0.202
14	H	0.353

	x	y	z	Total
	-0.923	1.111	0.267	1.469
CHELPG
AIM
ESP

	x	y	z
x	8.381	0.037	-0.335
y	0.037	6.783	0.078
z	-0.335	0.078	5.239

<r²>	210.854
(<r²>)^1/2	14.521

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

using model chemistry: PBEPBE/3-21G

States and conformations

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