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	hartrees
Energy at 0K	-305.918044
Energy at 298.15K	-305.927757
HF Energy	-305.918044
Nuclear repulsion energy	240.732299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4121	3731	108.46
2	A	3266	2957	39.33
3	A	3238	2932	42.83
4	A	3235	2929	46.69
5	A	3212	2908	0.25
6	A	3195	2893	20.95
7	A	3174	2874	12.67
8	A	3165	2866	33.20
9	A	2020	1829	413.77
10	A	1629	1475	4.22
11	A	1616	1463	6.17
12	A	1612	1460	0.78
13	A	1601	1450	8.63
14	A	1542	1396	7.22
15	A	1524	1380	35.02
16	A	1495	1354	51.06
17	A	1432	1297	1.42
18	A	1408	1275	2.62
19	A	1370	1241	53.89
20	A	1327	1202	140.39
21	A	1207	1093	9.25
22	A	1179	1068	72.16
23	A	1106	1002	1.42
24	A	981	888	0.07
25	A	967	875	3.50
26	A	944	855	5.34
27	A	811	735	30.20
28	A	791	716	23.84
29	A	666	603	78.20
30	A	617	559	69.77
31	A	462	418	3.64
32	A	353	319	1.42
33	A	263	238	0.03
34	A	201	182	0.09
35	A	97	88	0.40
36	A	44	40	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	-0.143	0.075
C2	-0.232	-0.368	0.532
C3	-1.260	0.222	-0.443
C4	-2.695	-0.033	0.013
O5	1.527	1.143	0.106
O6	1.934	-0.984	-0.284
H7	-0.370	-1.436	0.636
H8	-0.350	0.093	1.509
H9	-1.108	-0.214	-1.428
H10	-1.089	1.289	-0.542
H11	-3.405	0.389	-0.692
H12	-2.898	-1.097	0.095
H13	-2.882	0.417	0.984
H14	2.417	1.216	-0.204

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5067	2.5268	3.8827	1.3305	1.1820	2.1000	2.1145	2.7433	2.7578	4.6843	4.1939	4.2062	1.8548
C2	1.5067		1.5352	2.5392	2.3572	2.3955	1.0826	1.0864	2.1523	2.1527	3.4836	2.7983	2.8010	3.1730
C3	2.5268	1.5352		1.5269	2.9860	3.4183	2.1695	2.1580	1.0874	1.0853	2.1652	2.1706	2.1698	3.8168
C4	3.8827	2.5392	1.5269		4.3831	4.7351	2.7859	2.7842	2.1507	2.1530	1.0853	1.0864	1.0866	5.2667
O5	1.3305	2.3572	2.9860	4.3831		2.2011	3.2454	2.5677	3.3374	2.6986	5.0521	4.9593	4.5539	0.9456
O6	1.1820	2.3955	3.4183	4.7351	2.2011		2.5220	3.0972	3.3403	3.7914	5.5276	4.8482	5.1742	2.2546
H7	2.1000	1.0826	2.1695	2.7859	3.2454	2.5220		1.7612	2.5089	3.0550	3.7815	2.6071	3.1414	3.9384
H8	2.1145	1.0864	2.1580	2.7842	2.5677	3.0972	1.7612		3.0485	2.4870	3.7764	3.1476	2.6065	3.4427
H9	2.7433	2.1523	1.0874	2.1507	3.3374	3.3403	2.5089	3.0485		1.7450	2.4857	2.5097	3.0600	3.9967
H10	2.7578	2.1527	1.0853	2.1530	2.6986	3.7914	3.0550	2.4870	1.7450		2.4893	3.0614	2.5116	3.5229
H11	4.6843	3.4836	2.1652	1.0853	5.0521	5.5276	3.7815	3.7764	2.4857	2.4893		1.7554	1.7555	5.9005
H12	4.1939	2.7983	2.1706	1.0864	4.9593	4.8482	2.6071	3.1476	2.5097	3.0614	1.7554		1.7562	5.8042
H13	4.2062	2.8010	2.1698	1.0866	4.5539	5.1742	3.1414	2.6065	3.0600	2.5116	1.7555	1.7562		5.4895
H14	1.8548	3.1730	3.8168	5.2667	0.9456	2.2546	3.9384	3.4427	3.9967	3.5229	5.9005	5.8042	5.4895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.335	C1	C2	H7	107.258
C1	C2	H8	108.174	C1	O5	H14	107.959
C2	C1	O5	112.220	C2	C1	O6	125.555
C2	C3	C4	112.036	C2	C3	H9	109.110
C2	C3	H10	109.266	C3	C2	H7	110.758
C3	C2	H8	109.618	C3	C4	H11	110.831
C3	C4	H12	111.199	C3	C4	H13	111.117
C4	C3	H9	109.561	C4	C3	H10	109.864
O5	C1	O6	122.223	H7	C2	H8	108.579
H9	C3	H10	106.865	H11	C4	H12	107.859
H11	C4	H13	107.852	H12	C4	H13	107.834

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

using model chemistry: HF/6-31G(2df,p)

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	0.572
2	C	-0.311
3	C	-0.246
4	C	-0.414
5	O	-0.506
6	O	-0.453
7	H	0.162
8	H	0.153
9	H	0.138
10	H	0.146
11	H	0.141
12	H	0.137
13	H	0.135
14	H	0.346

	x	y	z	Total
	-1.274	1.433	0.363	1.952
CHELPG
AIM
ESP

	x	y	z
x	8.081	-0.119	-0.231
y	-0.119	6.751	0.079
z	-0.231	0.079	5.910

<r²>	206.742
(<r²>)^1/2	14.379

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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