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	hartrees
Energy at 0K	-305.738297
Energy at 298.15K	-305.748040
HF Energy	-305.738297
Nuclear repulsion energy	239.164987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3992	3604	96.87
2	A	3293	2973	31.77
3	A	3265	2948	35.28
4	A	3261	2944	46.27
5	A	3241	2926	5.90
6	A	3220	2908	15.83
7	A	3198	2887	14.41
8	A	3186	2876	35.37
9	A	1917	1731	375.83
10	A	1668	1506	8.19
11	A	1657	1496	9.15
12	A	1656	1495	2.90
13	A	1637	1478	6.64
14	A	1582	1429	3.98
15	A	1533	1385	7.06
16	A	1504	1358	91.78
17	A	1465	1323	1.28
18	A	1449	1308	10.99
19	A	1389	1254	0.77
20	A	1308	1181	121.60
21	A	1235	1115	22.64
22	A	1198	1082	147.33
23	A	1120	1012	5.54
24	A	996	899	0.80
25	A	992	895	2.91
26	A	947	855	12.54
27	A	835	754	6.74
28	A	769	694	79.34
29	A	655	592	136.15
30	A	613	554	93.07
31	A	463	418	4.96
32	A	362	327	2.85
33	A	254	229	0.04
34	A	207	187	0.18
35	A	97	87	0.36
36	A	56	51	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	-0.152	0.073
C2	-0.232	-0.413	0.499
C3	-1.264	0.257	-0.427
C4	-2.697	-0.048	0.014
O5	1.498	1.164	0.121
O6	1.981	-0.984	-0.286
H7	-0.373	-1.484	0.516
H8	-0.355	-0.034	1.507
H9	-1.114	-0.093	-1.444
H10	-1.097	1.327	-0.431
H11	-3.413	0.428	-0.646
H12	-2.894	-1.115	0.002
H13	-2.882	0.314	1.020
H14	2.393	1.351	-0.153

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4941	2.5247	3.8754	1.3558	1.2120	2.0909	2.1017	2.7479	2.7583	4.6812	4.1833	4.1939	1.9467
C2	1.4941		1.5396	2.5388	2.3707	2.4164	1.0808	1.0845	2.1571	2.1536	3.4835	2.7976	2.7975	3.2286
C3	2.5247	1.5396		1.5298	2.9584	3.4772	2.1709	2.1570	1.0857	1.0828	2.1663	2.1728	2.1713	3.8270
C4	3.8754	2.5388	1.5298		4.3678	4.7802	2.7773	2.7777	2.1522	2.1563	1.0837	1.0848	1.0850	5.2813
O5	1.3558	2.3707	2.9584	4.3678		2.2396	3.2665	2.6061	3.2942	2.6576	5.0242	4.9493	4.5516	0.9545
O6	1.2120	2.4164	3.4772	4.7802	2.2396		2.5368	3.0946	3.4226	3.8514	5.5870	4.8851	5.2004	2.3751
H7	2.0909	1.0808	2.1709	2.7773	3.2665	2.5368		1.7564	2.5146	3.0529	3.7740	2.5988	3.1277	4.0170
H8	2.1017	1.0845	2.1570	2.7777	2.6061	3.0946	1.7564		3.0477	2.4822	3.7683	3.1432	2.5975	3.4967
H9	2.7479	2.1571	1.0857	2.1522	3.2942	3.4226	2.5146	3.0477		1.7436	2.4880	2.5102	3.0595	4.0063
H10	2.7583	2.1536	1.0828	2.1563	2.6576	3.8514	3.0529	2.4822	1.7436		2.4934	3.0624	2.5140	3.5007
H11	4.6812	3.4835	2.1663	1.0837	5.0242	5.5870	3.7740	3.7683	2.4880	2.4934		1.7520	1.7519	5.8990
H12	4.1833	2.7976	2.1728	1.0848	4.9493	4.8851	2.5988	3.1432	2.5102	3.0624	1.7520		1.7543	5.8356
H13	4.1939	2.7975	2.1713	1.0850	4.5516	5.2004	3.1277	2.5975	3.0595	2.5140	1.7519	1.7543		5.5027
H14	1.9467	3.2286	3.8270	5.2813	0.9545	2.3751	4.0170	3.4967	4.0063	3.5007	5.8990	5.8356	5.5027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.643	C1	C2	H7	107.511
C1	C2	H8	108.138	C1	O5	H14	113.702
C2	C1	O5	112.496	C2	C1	O6	126.177
C2	C3	C4	111.604	C2	C3	H9	109.279
C2	C3	H10	109.171	C3	C2	H7	110.660
C3	C2	H8	109.344	C3	C4	H11	110.815
C3	C4	H12	111.273	C3	C4	H13	111.138
C4	C3	H9	109.572	C4	C3	H10	110.065
O5	C1	O6	121.328	H7	C2	H8	108.421
H9	C3	H10	107.037	H11	C4	H12	107.789
H11	C4	H13	107.764	H12	C4	H13	107.908

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

using model chemistry: HF/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	0.730
2	C	-0.364
3	C	-0.315
4	C	-0.455
5	O	-0.729
6	O	-0.551
7	H	0.206
8	H	0.201
9	H	0.170
10	H	0.193
11	H	0.163
12	H	0.156
13	H	0.156
14	H	0.439

	x	y	z	Total
	-1.539	1.452	0.412	2.156
CHELPG
AIM
ESP

	x	y	z
x	7.550	-0.295	-0.329
y	-0.295	6.565	0.190
z	-0.329	0.190	5.347

<r²>	208.903
(<r²>)^1/2	14.453

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

using model chemistry: HF/6-31G

States and conformations

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