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	hartrees
Energy at 0K	-307.642940
Energy at 298.15K	-307.652320
HF Energy	-307.642940
Nuclear repulsion energy	238.507481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3765	3631	61.97
2	A	3140	3029	23.73
3	A	3124	3013	30.03
4	A	3118	3008	28.53
5	A	3091	2982	0.47
6	A	3072	2963	18.61
7	A	3052	2944	11.51
8	A	3038	2930	26.40
9	A	1820	1756	338.37
10	A	1481	1429	8.89
11	A	1469	1417	8.92
12	A	1467	1415	1.25
13	A	1456	1405	9.89
14	A	1391	1342	8.37
15	A	1378	1329	59.79
16	A	1357	1309	15.28
17	A	1310	1264	1.37
18	A	1274	1229	0.21
19	A	1250	1205	39.12
20	A	1199	1157	136.74
21	A	1108	1069	8.74
22	A	1074	1036	68.73
23	A	1064	1026	13.40
24	A	926	893	3.10
25	A	890	858	0.76
26	A	874	843	8.58
27	A	751	724	22.69
28	A	742	716	14.97
29	A	627	605	73.34
30	A	583	563	47.57
31	A	426	411	3.32
32	A	329	318	1.04
33	A	240	232	0.02
34	A	184	178	0.13
35	A	91	88	0.41
36	A	37	36	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.130	0.107
C2	-0.241	-0.161	0.628
C3	-1.261	0.075	-0.497
C4	-2.698	0.013	0.009
O5	1.645	1.136	-0.006
O6	1.828	-1.094	-0.214
H7	-0.401	-1.147	1.081
H8	-0.357	0.610	1.402
H9	-1.108	-0.681	-1.281
H10	-1.069	1.054	-0.959
H11	-3.410	0.180	-0.811
H12	-2.922	-0.968	0.453
H13	-2.884	0.779	0.776
H14	2.537	1.060	-0.380

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5042	2.5137	3.8723	1.3570	1.2105	2.1096	2.1347	2.7243	2.7486	4.6817	4.1916	4.2090	1.8766
C2	1.5042		1.5370	2.5400	2.3748	2.4210	1.0969	1.0988	2.1603	2.1637	3.4971	2.8057	2.8098	3.1970
C3	2.5137	1.5370		1.5251	3.1323	3.3154	2.1736	2.1701	1.1000	1.0995	2.1743	2.1796	2.1800	3.9249
C4	3.8723	2.5400	1.5251		4.4860	4.6653	2.7878	2.7886	2.1622	2.1625	1.0984	1.0996	1.0997	5.3526
O5	1.3570	2.3748	3.1323	4.4860		2.2471	3.2524	2.5032	3.5366	2.8778	5.2073	5.0493	4.6105	0.9699
O6	1.2105	2.4210	3.3154	4.6653	2.2471		2.5789	3.2082	3.1515	3.6832	5.4241	4.7989	5.1673	2.2737
H7	2.1096	1.0969	2.1736	2.7878	3.2524	2.5789		1.7868	2.5094	3.0749	3.7938	2.6045	3.1575	3.9542
H8	2.1347	1.0988	2.1701	2.7886	2.5032	3.2082	1.7868		3.0708	2.5055	3.7947	3.1576	2.6092	3.4280
H9	2.7243	2.1603	1.1000	2.1622	3.5366	3.1515	2.5094	3.0708		1.7657	2.5024	2.5259	3.0853	4.1385
H10	2.7486	2.1637	1.0995	2.1625	2.8778	3.6832	3.0749	2.5055	1.7657		2.5036	3.0851	2.5265	3.6517
H11	4.6817	3.4971	2.1743	1.0984	5.2073	5.4241	3.7938	3.7947	2.5024	2.5036		1.7752	1.7754	6.0268
H12	4.1916	2.8057	2.1796	1.0996	5.0493	4.7989	2.6045	3.1576	2.5259	3.0851	1.7752		1.7766	5.8826
H13	4.2090	2.8098	2.1800	1.0997	4.6105	5.1673	3.1575	2.6092	3.0853	2.5265	1.7754	1.7766		5.5502
H14	1.8766	3.1970	3.9249	5.3526	0.9699	2.2737	3.9542	3.4280	4.1385	3.6517	6.0268	5.8826	5.5502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.481	C1	C2	H7	107.355
C1	C2	H8	109.191	C1	O5	H14	106.321
C2	C1	O5	112.092	C2	C1	O6	125.851
C2	C3	C4	112.095	C2	C3	H9	108.884
C2	C3	H10	109.173	C3	C2	H7	110.103
C3	C2	H8	109.715	C3	C4	H11	110.902
C3	C4	H12	111.254	C3	C4	H13	111.277
C4	C3	H9	109.848	C4	C3	H10	109.901
O5	C1	O6	122.036	H7	C2	H8	108.932
H9	C3	H10	106.790	H11	C4	H12	107.731
H11	C4	H13	107.741	H12	C4	H13	107.770

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.911
2	C	0.502
3	C	0.493
4	C	0.478
5	O	-0.488
6	O	-0.604
7	H	-0.243
8	H	-0.241
9	H	-0.276
10	H	-0.284
11	H	-0.154
12	H	-0.128
13	H	-0.129
14	H	0.163

	x	y	z	Total
	-1.266	1.444	0.209	1.932
CHELPG
AIM
ESP

	x	y	z
x	10.409	-0.076	-0.328
y	-0.076	8.412	0.031
z	-0.328	0.031	7.419

<r²>	208.864
(<r²>)^1/2	14.452

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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